Showing NP-Card for Phenelfamycin E (NP0020966)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:17:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020966 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phenelfamycin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phenelfamycin E is found in Streptomyces and Streptomyces violaceusniger AB 999F-80. It was first documented in 1988 (PMID: 3192490). Based on a literature review very few articles have been published on (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2R,3S,4E,6E)-8-{[(2R)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-1-hydroxy-3-{[(2R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020966 (Phenelfamycin E)
Mrv1652307042107543D
182187 0 0 0 0 999 V2000
-2.7452 -0.1414 6.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.9459 7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 1.9311 7.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 2.0543 6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 3.0504 5.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 3.2802 4.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3286 3.1498 3.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 3.8578 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 4.8194 3.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 4.4246 1.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 5.3566 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0344 4.8128 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 5.6650 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 5.9258 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9292 5.0287 -1.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1651 3.8732 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 3.8309 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 4.5764 -3.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4213 3.1885 -3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.6563 -4.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3529 1.7965 -5.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9283 0.4975 -5.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5827 0.5659 -6.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.2190 -7.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -0.1197 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8270 -0.8395 -5.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -2.1763 -4.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7474 -3.1480 -5.7906 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0198 -4.5467 -5.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1761 -4.8749 -4.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -5.9846 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 -4.5985 -4.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5045 -5.2940 -3.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 -3.1724 -4.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1632 -3.2585 -3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.3475 -3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.8167 -3.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6072 0.5716 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 2.1164 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 5.2706 -3.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6131 4.7550 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 5.0666 -2.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 4.8048 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 6.0055 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 3.8174 2.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.9219 2.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5267 1.5960 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 0.4150 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -0.7509 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -2.0074 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -2.3498 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 -3.0485 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5082 -3.6779 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.2833 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -4.0584 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3203 -5.0319 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -3.5164 0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 -2.6315 -0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7294 -2.7118 -1.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3317 -1.5527 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -3.9621 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8076 -3.7044 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 -4.4077 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9921 -4.2919 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 -5.0765 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9866 -5.0541 5.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4312 -5.9009 6.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 -6.0183 7.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 -5.2671 8.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1561 -6.9180 8.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 -4.5867 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 2.7193 1.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4480 1.9025 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 1.5941 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 2.1089 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.7184 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4941 1.3757 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 2.6853 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 3.3390 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 2.6795 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.3554 -2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.7127 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 1.9214 3.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2637 0.6365 3.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 2.4792 4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 1.3075 5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 3.3374 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.2048 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.9717 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5712 6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.8903 8.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 2.7077 8.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 1.3076 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 3.7792 6.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 4.4024 4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 5.0299 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 3.4966 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 5.7241 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 6.2284 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 6.6312 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.7716 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 6.9913 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 5.6059 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 4.7188 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 3.7354 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 2.8909 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 4.9159 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 3.5710 -4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 2.3511 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.6017 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.2024 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.2890 -7.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.0945 -7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 -0.1464 -8.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -0.8827 -3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -2.3877 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -3.2000 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 -2.8661 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -5.2677 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1411 -3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -5.8784 -5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -6.9097 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 -5.1150 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 -5.7470 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 -2.7869 -5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8018 -3.0228 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6451 -4.2621 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8710 -2.4665 -3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4854 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.7262 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.1895 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -0.5016 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 6.3490 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 3.7649 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 4.7511 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 5.4592 -5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 4.7999 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 3.2081 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7284 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 1.6581 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 0.3180 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.5408 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -3.3045 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -1.6052 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -2.4259 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.5085 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -3.5331 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -3.7932 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -2.2133 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 -4.7350 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -4.6345 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -6.0005 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -5.3526 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -3.0286 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.5893 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -3.0094 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -2.7954 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 -0.8518 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 -4.6469 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5488 -2.9629 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -5.1584 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 -3.5880 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -5.7838 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7474 -4.3967 5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 -6.5928 6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 -6.8697 9.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 3.2111 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.1044 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.0307 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 3.2272 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 4.3928 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.1728 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 0.8269 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.3286 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.7255 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.7298 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 0.5302 5.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 1.6890 6.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 0.8979 5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 3.7249 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 2.7734 5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 4.1995 5.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
18 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
10 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
61 71 1 0 0 0 0
8 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
72 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 1 0 0 0
85 87 1 0 0 0 0
85 6 1 0 0 0 0
42 13 1 0 0 0 0
71 57 1 0 0 0 0
82 77 1 0 0 0 0
39 20 1 0 0 0 0
36 27 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 1 0 0 0
9 96 1 0 0 0 0
10 97 1 6 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
13100 1 6 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 6 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 6 0 0 0
20108 1 6 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 1 0 0 0
27116 1 1 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 6 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 6 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
37129 1 1 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
40133 1 6 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 6 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 1 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
57154 1 1 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 6 0 0 0
60158 1 0 0 0 0
61159 1 6 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
70166 1 0 0 0 0
72167 1 6 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
80172 1 0 0 0 0
81173 1 0 0 0 0
82174 1 0 0 0 0
83175 1 6 0 0 0
84176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
86179 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
M END
3D MOL for NP0020966 (Phenelfamycin E)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-2.7452 -0.1414 6.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.9459 7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 1.9311 7.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 2.0543 6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 3.0504 5.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 3.2802 4.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3286 3.1498 3.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 3.8578 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 4.8194 3.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 4.4246 1.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 5.3566 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 4.8128 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 5.6650 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 5.9258 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 5.0287 -1.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1651 3.8732 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 3.8309 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 4.5764 -3.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4213 3.1885 -3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.6563 -4.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3529 1.7965 -5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 0.4975 -5.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5827 0.5659 -6.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.2190 -7.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -0.1197 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8270 -0.8395 -5.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -2.1763 -4.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7474 -3.1480 -5.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -4.5467 -5.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1761 -4.8749 -4.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -5.9846 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 -4.5985 -4.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5045 -5.2940 -3.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 -3.1724 -4.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1632 -3.2585 -3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.3475 -3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.8167 -3.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6072 0.5716 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 2.1164 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 5.2706 -3.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6131 4.7550 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 5.0666 -2.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 4.8048 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 6.0055 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 3.8174 2.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.9219 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 1.5960 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 0.4150 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -0.7509 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -2.0074 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -2.3498 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 -3.0485 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5082 -3.6779 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.2833 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -4.0584 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3203 -5.0319 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -3.5164 0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 -2.6315 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 -2.7118 -1.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3317 -1.5527 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -3.9621 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8076 -3.7044 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 -4.4077 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9921 -4.2919 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 -5.0765 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9866 -5.0541 5.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4312 -5.9009 6.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 -6.0183 7.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 -5.2671 8.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1561 -6.9180 8.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 -4.5867 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 2.7193 1.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4480 1.9025 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 1.5941 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 2.1089 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.7184 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 1.3757 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 2.6853 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 3.3390 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 2.6795 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.3554 -2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.7127 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 1.9214 3.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2637 0.6365 3.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 2.4792 4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 1.3075 5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 3.3374 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.2048 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.9717 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5712 6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.8903 8.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 2.7077 8.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 1.3076 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 3.7792 6.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 4.4024 4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 5.0299 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 3.4966 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 5.7241 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 6.2284 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 6.6312 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.7716 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 6.9913 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 5.6059 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 4.7188 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 3.7354 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 2.8909 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 4.9159 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 3.5710 -4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 2.3511 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.6017 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.2024 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.2890 -7.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.0945 -7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 -0.1464 -8.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -0.8827 -3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -2.3877 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -3.2000 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 -2.8661 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -5.2677 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1411 -3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -5.8784 -5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -6.9097 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 -5.1150 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 -5.7470 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 -2.7869 -5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8018 -3.0228 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6451 -4.2621 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8710 -2.4665 -3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4854 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.7262 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.1895 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -0.5016 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 6.3490 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 3.7649 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 4.7511 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 5.4592 -5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 4.7999 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 3.2081 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7284 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 1.6581 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 0.3180 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.5408 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -3.3045 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -1.6052 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -2.4259 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.5085 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -3.5331 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -3.7932 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -2.2133 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 -4.7350 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -4.6345 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -6.0005 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -5.3526 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -3.0286 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.5893 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -3.0094 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -2.7954 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 -0.8518 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 -4.6469 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5488 -2.9629 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -5.1584 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 -3.5880 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -5.7838 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7474 -4.3967 5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 -6.5928 6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 -6.8697 9.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 3.2111 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.1044 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.0307 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 3.2272 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 4.3928 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.1728 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 0.8269 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.3286 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.7255 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.7298 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 0.5302 5.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 1.6890 6.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 0.8979 5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 3.7249 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 2.7734 5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 4.1995 5.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
25 37 1 0
37 38 1 0
37 39 1 0
18 40 1 0
40 41 1 0
40 42 1 0
10 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
68 70 1 0
61 71 1 0
8 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
72 83 1 0
83 84 1 0
83 85 1 0
85 86 1 1
85 87 1 0
85 6 1 0
42 13 1 0
71 57 1 0
82 77 1 0
39 20 1 0
36 27 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
3 92 1 0
4 93 1 0
5 94 1 0
6 95 1 1
9 96 1 0
10 97 1 6
11 98 1 0
11 99 1 0
13100 1 6
14101 1 0
14102 1 0
15103 1 6
17104 1 0
17105 1 0
17106 1 0
18107 1 6
20108 1 6
21109 1 0
21110 1 0
22111 1 6
24112 1 0
24113 1 0
24114 1 0
25115 1 1
27116 1 1
28117 1 0
28118 1 0
29119 1 6
31120 1 0
31121 1 0
31122 1 0
32123 1 6
33124 1 0
34125 1 6
35126 1 0
35127 1 0
35128 1 0
37129 1 1
38130 1 0
38131 1 0
38132 1 0
40133 1 6
41134 1 0
41135 1 0
41136 1 0
45137 1 0
46138 1 0
46139 1 0
47140 1 0
48141 1 0
49142 1 0
51143 1 0
51144 1 0
51145 1 0
52146 1 6
54147 1 0
54148 1 0
54149 1 0
55150 1 1
56151 1 0
56152 1 0
56153 1 0
57154 1 1
58155 1 0
58156 1 0
59157 1 6
60158 1 0
61159 1 6
62160 1 0
63161 1 0
64162 1 0
65163 1 0
66164 1 0
67165 1 0
70166 1 0
72167 1 6
76168 1 0
76169 1 0
78170 1 0
79171 1 0
80172 1 0
81173 1 0
82174 1 0
83175 1 6
84176 1 0
86177 1 0
86178 1 0
86179 1 0
87180 1 0
87181 1 0
87182 1 0
M END
3D SDF for NP0020966 (Phenelfamycin E)
Mrv1652307042107543D
182187 0 0 0 0 999 V2000
-2.7452 -0.1414 6.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.9459 7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 1.9311 7.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 2.0543 6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 3.0504 5.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 3.2802 4.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3286 3.1498 3.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 3.8578 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 4.8194 3.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 4.4246 1.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 5.3566 0.5557 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0344 4.8128 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 5.6650 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 5.9258 -0.9972 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9292 5.0287 -1.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1651 3.8732 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 3.8309 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 4.5764 -3.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4213 3.1885 -3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.6563 -4.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3529 1.7965 -5.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9283 0.4975 -5.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5827 0.5659 -6.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.2190 -7.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -0.1197 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8270 -0.8395 -5.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -2.1763 -4.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7474 -3.1480 -5.7906 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0198 -4.5467 -5.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1761 -4.8749 -4.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -5.9846 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 -4.5985 -4.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5045 -5.2940 -3.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 -3.1724 -4.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1632 -3.2585 -3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.3475 -3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.8167 -3.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6072 0.5716 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 2.1164 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 5.2706 -3.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6131 4.7550 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 5.0666 -2.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 4.8048 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 6.0055 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 3.8174 2.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.9219 2.4248 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5267 1.5960 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 0.4150 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -0.7509 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -2.0074 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -2.3498 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 -3.0485 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5082 -3.6779 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.2833 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -4.0584 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3203 -5.0319 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -3.5164 0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 -2.6315 -0.8810 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7294 -2.7118 -1.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3317 -1.5527 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -3.9621 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8076 -3.7044 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 -4.4077 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9921 -4.2919 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 -5.0765 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9866 -5.0541 5.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4312 -5.9009 6.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 -6.0183 7.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 -5.2671 8.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1561 -6.9180 8.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 -4.5867 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 2.7193 1.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4480 1.9025 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 1.5941 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 2.1089 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.7184 -0.9501 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4941 1.3757 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 2.6853 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 3.3390 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 2.6795 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.3554 -2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.7127 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 1.9214 3.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2637 0.6365 3.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 2.4792 4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 1.3075 5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 3.3374 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.2048 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.9717 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5712 6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.8903 8.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 2.7077 8.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 1.3076 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 3.7792 6.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 4.4024 4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 5.0299 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 3.4966 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 5.7241 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 6.2284 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 6.6312 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.7716 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 6.9913 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 5.6059 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 4.7188 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 3.7354 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 2.8909 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 4.9159 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 3.5710 -4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 2.3511 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.6017 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.2024 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.2890 -7.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.0945 -7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 -0.1464 -8.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -0.8827 -3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -2.3877 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -3.2000 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 -2.8661 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -5.2677 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1411 -3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -5.8784 -5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -6.9097 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 -5.1150 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 -5.7470 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 -2.7869 -5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8018 -3.0228 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6451 -4.2621 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8710 -2.4665 -3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4854 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.7262 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.1895 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -0.5016 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 6.3490 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 3.7649 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 4.7511 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 5.4592 -5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 4.7999 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 3.2081 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7284 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 1.6581 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 0.3180 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.5408 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -3.3045 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -1.6052 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -2.4259 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.5085 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -3.5331 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -3.7932 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -2.2133 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 -4.7350 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -4.6345 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -6.0005 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -5.3526 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -3.0286 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.5893 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -3.0094 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -2.7954 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 -0.8518 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 -4.6469 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5488 -2.9629 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -5.1584 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 -3.5880 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -5.7838 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7474 -4.3967 5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 -6.5928 6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 -6.8697 9.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 3.2111 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.1044 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.0307 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 3.2272 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 4.3928 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.1728 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 0.8269 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.3286 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.7255 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.7298 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 0.5302 5.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 1.6890 6.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 0.8979 5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 3.7249 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 2.7734 5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 4.1995 5.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
25 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
18 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
10 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
61 71 1 0 0 0 0
8 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
72 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 1 0 0 0
85 87 1 0 0 0 0
85 6 1 0 0 0 0
42 13 1 0 0 0 0
71 57 1 0 0 0 0
82 77 1 0 0 0 0
39 20 1 0 0 0 0
36 27 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
2 91 1 0 0 0 0
3 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
6 95 1 1 0 0 0
9 96 1 0 0 0 0
10 97 1 6 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
13100 1 6 0 0 0
14101 1 0 0 0 0
14102 1 0 0 0 0
15103 1 6 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
17106 1 0 0 0 0
18107 1 6 0 0 0
20108 1 6 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 6 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
25115 1 1 0 0 0
27116 1 1 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 6 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
32123 1 6 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
35126 1 0 0 0 0
35127 1 0 0 0 0
35128 1 0 0 0 0
37129 1 1 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
40133 1 6 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
47140 1 0 0 0 0
48141 1 0 0 0 0
49142 1 0 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 6 0 0 0
54147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 1 0 0 0
56151 1 0 0 0 0
56152 1 0 0 0 0
56153 1 0 0 0 0
57154 1 1 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 6 0 0 0
60158 1 0 0 0 0
61159 1 6 0 0 0
62160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
70166 1 0 0 0 0
72167 1 6 0 0 0
76168 1 0 0 0 0
76169 1 0 0 0 0
78170 1 0 0 0 0
79171 1 0 0 0 0
80172 1 0 0 0 0
81173 1 0 0 0 0
82174 1 0 0 0 0
83175 1 6 0 0 0
84176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
86179 1 0 0 0 0
87180 1 0 0 0 0
87181 1 0 0 0 0
87182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020966
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40+,41-,42+,44-,45+,46+,47-,48+,49-,50-,51+,54-,55+,56-,57-,58-,59+,60+,61+,62-,65-/m1/s1
> <INCHI_KEY>
UDVVGDCMWCVRCO-DPXDKDKUSA-N
> <FORMULA>
C65H95NO21
> <MOLECULAR_WEIGHT>
1226.461
> <EXACT_MASS>
1225.639659083
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
131.42148204991696
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2R,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <ALOGPS_LOGP>
5.56
> <JCHEM_LOGP>
6.82021209966667
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.522086309961047
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227696409201729
> <JCHEM_PKA_STRONGEST_BASIC>
-3.026914726408325
> <JCHEM_POLAR_SURFACE_AREA>
284.38
> <JCHEM_REFRACTIVITY>
323.88450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2R,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020966 (Phenelfamycin E)
RDKit 3D
182187 0 0 0 0 0 0 0 0999 V2000
-2.7452 -0.1414 6.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 0.9459 7.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6586 1.9311 7.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 2.0543 6.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 3.0504 5.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 3.2802 4.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3286 3.1498 3.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4390 3.8578 2.5288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2068 4.8194 3.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 4.4246 1.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 5.3566 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 4.8128 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 5.6650 -1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 5.9258 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 5.0287 -1.7019 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1651 3.8732 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5120 3.8309 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 4.5764 -3.0783 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4213 3.1885 -3.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.6563 -4.2258 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3529 1.7965 -5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 0.4975 -5.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5827 0.5659 -6.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.2190 -7.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 -0.1197 -4.4666 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8270 -0.8395 -5.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8440 -2.1763 -4.6556 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7474 -3.1480 -5.7906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -4.5467 -5.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1761 -4.8749 -4.2016 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3932 -5.9846 -4.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4326 -4.5985 -4.6741 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5045 -5.2940 -3.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9633 -3.1724 -4.5442 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1632 -3.2585 -3.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0411 -2.3475 -3.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.8167 -3.4061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6072 0.5716 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3631 2.1164 -3.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 5.2706 -3.4040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6131 4.7550 -4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 5.0666 -2.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8654 4.8048 2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 6.0055 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 3.8174 2.2522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8459 2.9219 2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5267 1.5960 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 0.4150 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 -0.7509 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0659 -2.0074 1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3456 -2.3498 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 -3.0485 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5082 -3.6779 1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -3.2833 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 -4.0584 0.6708 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3203 -5.0319 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 -3.5164 0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1984 -2.6315 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7294 -2.7118 -1.1266 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3317 -1.5527 -0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1433 -3.9621 -0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8076 -3.7044 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4646 -4.4077 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9921 -4.2919 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 -5.0765 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9866 -5.0541 5.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4312 -5.9009 6.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 -6.0183 7.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6488 -5.2671 8.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1561 -6.9180 8.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9160 -4.5867 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 2.7193 1.8840 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4480 1.9025 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 1.5941 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3962 2.1089 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4463 0.7184 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 1.3757 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 2.6853 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 3.3390 -2.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5528 2.6795 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 1.3554 -2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6473 0.7127 -2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 1.9214 3.0448 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2637 0.6365 3.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7049 2.4792 4.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6747 1.3075 5.4016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8767 3.3374 4.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.2048 6.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -0.9717 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5712 6.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 0.8903 8.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4793 2.7077 8.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 1.3076 5.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1073 3.7792 6.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 4.4024 4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 5.0299 2.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7992 3.4966 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 5.7241 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4801 6.2284 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 6.6312 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1536 5.7716 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 6.9913 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 5.6059 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7712 4.7188 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 3.7354 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6854 2.8909 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2082 4.9159 -3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5034 3.5710 -4.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 2.3511 -6.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3204 1.6017 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -0.2024 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -1.2890 -7.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9011 0.0945 -7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 -0.1464 -8.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -0.8827 -3.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0200 -2.3877 -3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7642 -3.2000 -6.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 -2.8661 -6.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -5.2677 -6.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1411 -3.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -5.8784 -5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9900 -6.9097 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 -5.1150 -5.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 -5.7470 -3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 -2.7869 -5.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8018 -3.0228 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6451 -4.2621 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8710 -2.4665 -3.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3616 0.4854 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.7262 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 1.1895 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3305 -0.5016 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4170 6.3490 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1217 3.7649 -4.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 4.7511 -5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 5.4592 -5.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 4.7999 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 3.2081 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2123 2.7284 3.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2910 1.6581 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6999 0.3180 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -0.5408 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -3.3045 3.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -1.6052 4.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 -2.4259 3.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5516 -2.5085 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8599 -3.5331 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3802 -3.7932 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3671 -2.2133 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 -4.7350 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -4.6345 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8956 -6.0005 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2581 -5.3526 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -3.0286 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9720 -1.5893 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6722 -3.0094 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -2.7954 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6719 -0.8518 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7040 -4.6469 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5488 -2.9629 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6805 -5.1584 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7560 -3.5880 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 -5.7838 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7474 -4.3967 5.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6473 -6.5928 6.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 -6.8697 9.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1083 3.2111 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 0.1044 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8210 -0.0307 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5085 3.2272 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 4.3928 -3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 3.1728 -3.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5836 0.8269 -3.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8509 -0.3286 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9427 1.7255 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.7298 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 0.5302 5.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 1.6890 6.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7270 0.8979 5.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4891 3.7249 4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 2.7734 5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 4.1995 5.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 1
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
34 36 1 0
25 37 1 0
37 38 1 0
37 39 1 0
18 40 1 0
40 41 1 0
40 42 1 0
10 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 1 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
68 70 1 0
61 71 1 0
8 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
72 83 1 0
83 84 1 0
83 85 1 0
85 86 1 1
85 87 1 0
85 6 1 0
42 13 1 0
71 57 1 0
82 77 1 0
39 20 1 0
36 27 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
3 92 1 0
4 93 1 0
5 94 1 0
6 95 1 1
9 96 1 0
10 97 1 6
11 98 1 0
11 99 1 0
13100 1 6
14101 1 0
14102 1 0
15103 1 6
17104 1 0
17105 1 0
17106 1 0
18107 1 6
20108 1 6
21109 1 0
21110 1 0
22111 1 6
24112 1 0
24113 1 0
24114 1 0
25115 1 1
27116 1 1
28117 1 0
28118 1 0
29119 1 6
31120 1 0
31121 1 0
31122 1 0
32123 1 6
33124 1 0
34125 1 6
35126 1 0
35127 1 0
35128 1 0
37129 1 1
38130 1 0
38131 1 0
38132 1 0
40133 1 6
41134 1 0
41135 1 0
41136 1 0
45137 1 0
46138 1 0
46139 1 0
47140 1 0
48141 1 0
49142 1 0
51143 1 0
51144 1 0
51145 1 0
52146 1 6
54147 1 0
54148 1 0
54149 1 0
55150 1 1
56151 1 0
56152 1 0
56153 1 0
57154 1 1
58155 1 0
58156 1 0
59157 1 6
60158 1 0
61159 1 6
62160 1 0
63161 1 0
64162 1 0
65163 1 0
66164 1 0
67165 1 0
70166 1 0
72167 1 6
76168 1 0
76169 1 0
78170 1 0
79171 1 0
80172 1 0
81173 1 0
82174 1 0
83175 1 6
84176 1 0
86177 1 0
86178 1 0
86179 1 0
87180 1 0
87181 1 0
87182 1 0
M END
PDB for NP0020966 (Phenelfamycin E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.745 -0.141 6.880 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.446 0.946 7.823 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.659 1.931 7.494 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.020 2.054 6.206 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.232 3.050 5.908 0.00 0.00 C+0 HETATM 6 C UNK 0 0.460 3.280 4.656 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.329 3.150 3.515 0.00 0.00 O+0 HETATM 8 C UNK 0 0.439 3.858 2.529 0.00 0.00 C+0 HETATM 9 O UNK 0 1.207 4.819 3.080 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.517 4.425 1.550 0.00 0.00 C+0 HETATM 11 C UNK 0 0.051 5.357 0.556 0.00 0.00 C+0 HETATM 12 O UNK 0 1.034 4.813 -0.211 0.00 0.00 O+0 HETATM 13 C UNK 0 1.516 5.665 -1.206 0.00 0.00 C+0 HETATM 14 C UNK 0 2.967 5.926 -0.997 0.00 0.00 C+0 HETATM 15 C UNK 0 3.929 5.029 -1.702 0.00 0.00 C+0 HETATM 16 O UNK 0 4.165 3.873 -0.940 0.00 0.00 O+0 HETATM 17 C UNK 0 5.512 3.831 -0.623 0.00 0.00 C+0 HETATM 18 C UNK 0 3.491 4.576 -3.078 0.00 0.00 C+0 HETATM 19 O UNK 0 3.421 3.188 -3.146 0.00 0.00 O+0 HETATM 20 C UNK 0 4.167 2.656 -4.226 0.00 0.00 C+0 HETATM 21 C UNK 0 3.353 1.797 -5.099 0.00 0.00 C+0 HETATM 22 C UNK 0 3.928 0.498 -5.518 0.00 0.00 C+0 HETATM 23 O UNK 0 4.583 0.566 -6.758 0.00 0.00 O+0 HETATM 24 C UNK 0 3.937 -0.219 -7.703 0.00 0.00 C+0 HETATM 25 C UNK 0 4.772 -0.120 -4.467 0.00 0.00 C+0 HETATM 26 O UNK 0 5.827 -0.840 -5.047 0.00 0.00 O+0 HETATM 27 C UNK 0 5.844 -2.176 -4.656 0.00 0.00 C+0 HETATM 28 C UNK 0 5.747 -3.148 -5.791 0.00 0.00 C+0 HETATM 29 C UNK 0 6.020 -4.547 -5.247 0.00 0.00 C+0 HETATM 30 O UNK 0 5.176 -4.875 -4.202 0.00 0.00 O+0 HETATM 31 C UNK 0 4.393 -5.985 -4.408 0.00 0.00 C+0 HETATM 32 C UNK 0 7.433 -4.598 -4.674 0.00 0.00 C+0 HETATM 33 O UNK 0 7.505 -5.294 -3.480 0.00 0.00 O+0 HETATM 34 C UNK 0 7.963 -3.172 -4.544 0.00 0.00 C+0 HETATM 35 C UNK 0 9.163 -3.259 -3.626 0.00 0.00 C+0 HETATM 36 O UNK 0 7.041 -2.348 -3.982 0.00 0.00 O+0 HETATM 37 C UNK 0 5.295 0.817 -3.406 0.00 0.00 C+0 HETATM 38 C UNK 0 4.607 0.572 -2.050 0.00 0.00 C+0 HETATM 39 O UNK 0 5.363 2.116 -3.765 0.00 0.00 O+0 HETATM 40 C UNK 0 2.188 5.271 -3.404 0.00 0.00 C+0 HETATM 41 C UNK 0 1.613 4.755 -4.714 0.00 0.00 C+0 HETATM 42 O UNK 0 1.289 5.067 -2.411 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.865 4.805 2.093 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.992 6.005 2.361 0.00 0.00 O+0 HETATM 45 N UNK 0 -2.860 3.817 2.252 0.00 0.00 N+0 HETATM 46 C UNK 0 -3.846 2.922 2.425 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.527 1.596 1.829 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.486 0.415 2.393 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.143 -0.751 1.572 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.066 -2.007 1.943 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.346 -2.350 3.338 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.729 -3.049 0.920 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.508 -3.678 1.158 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.562 -3.283 0.200 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.778 -4.058 0.671 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.320 -5.032 -0.393 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.116 -3.516 0.350 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.198 -2.632 -0.881 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.729 -2.712 -1.127 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.332 -1.553 -0.639 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.143 -3.962 -0.446 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.808 -3.704 0.881 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.465 -4.408 1.941 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.992 -4.292 3.270 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.533 -5.077 4.235 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.987 -5.054 5.616 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.431 -5.901 6.456 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.760 -6.018 7.857 0.00 0.00 C+0 HETATM 69 O UNK 0 -8.649 -5.267 8.362 0.00 0.00 O+0 HETATM 70 O UNK 0 -7.156 -6.918 8.709 0.00 0.00 O+0 HETATM 71 O UNK 0 -5.916 -4.587 -0.135 0.00 0.00 O+0 HETATM 72 C UNK 0 1.295 2.719 1.884 0.00 0.00 C+0 HETATM 73 O UNK 0 0.448 1.903 1.122 0.00 0.00 O+0 HETATM 74 C UNK 0 0.474 1.594 -0.190 0.00 0.00 C+0 HETATM 75 O UNK 0 1.396 2.109 -0.903 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.446 0.718 -0.950 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.494 1.376 -1.698 0.00 0.00 C+0 HETATM 78 C UNK 0 -1.390 2.685 -2.084 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.381 3.339 -2.790 0.00 0.00 C+0 HETATM 80 C UNK 0 -3.553 2.680 -3.147 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.664 1.355 -2.761 0.00 0.00 C+0 HETATM 82 C UNK 0 -2.647 0.713 -2.046 0.00 0.00 C+0 HETATM 83 C UNK 0 1.864 1.921 3.045 0.00 0.00 C+0 HETATM 84 O UNK 0 1.264 0.637 3.064 0.00 0.00 O+0 HETATM 85 C UNK 0 1.705 2.479 4.401 0.00 0.00 C+0 HETATM 86 C UNK 0 1.675 1.308 5.402 0.00 0.00 C+0 HETATM 87 C UNK 0 2.877 3.337 4.866 0.00 0.00 C+0 HETATM 88 H UNK 0 -3.368 0.205 6.033 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.305 -0.972 7.361 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.781 -0.571 6.551 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.922 0.890 8.822 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.479 2.708 8.248 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.205 1.308 5.465 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.107 3.779 6.755 0.00 0.00 H+0 HETATM 95 H UNK 0 0.719 4.402 4.671 0.00 0.00 H+0 HETATM 96 H UNK 0 2.054 5.030 2.650 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.799 3.497 0.906 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.811 5.724 -0.074 0.00 0.00 H+0 HETATM 99 H UNK 0 0.480 6.228 1.119 0.00 0.00 H+0 HETATM 100 H UNK 0 0.953 6.631 -1.120 0.00 0.00 H+0 HETATM 101 H UNK 0 3.154 5.772 0.110 0.00 0.00 H+0 HETATM 102 H UNK 0 3.245 6.991 -1.232 0.00 0.00 H+0 HETATM 103 H UNK 0 4.896 5.606 -1.818 0.00 0.00 H+0 HETATM 104 H UNK 0 5.771 4.719 -0.053 0.00 0.00 H+0 HETATM 105 H UNK 0 6.079 3.735 -1.591 0.00 0.00 H+0 HETATM 106 H UNK 0 5.685 2.891 -0.054 0.00 0.00 H+0 HETATM 107 H UNK 0 4.208 4.916 -3.881 0.00 0.00 H+0 HETATM 108 H UNK 0 4.503 3.571 -4.799 0.00 0.00 H+0 HETATM 109 H UNK 0 3.107 2.351 -6.070 0.00 0.00 H+0 HETATM 110 H UNK 0 2.320 1.602 -4.691 0.00 0.00 H+0 HETATM 111 H UNK 0 3.051 -0.202 -5.716 0.00 0.00 H+0 HETATM 112 H UNK 0 3.898 -1.289 -7.384 0.00 0.00 H+0 HETATM 113 H UNK 0 2.901 0.095 -7.856 0.00 0.00 H+0 HETATM 114 H UNK 0 4.447 -0.146 -8.696 0.00 0.00 H+0 HETATM 115 H UNK 0 4.180 -0.883 -3.905 0.00 0.00 H+0 HETATM 116 H UNK 0 5.020 -2.388 -3.926 0.00 0.00 H+0 HETATM 117 H UNK 0 4.764 -3.200 -6.276 0.00 0.00 H+0 HETATM 118 H UNK 0 6.523 -2.866 -6.534 0.00 0.00 H+0 HETATM 119 H UNK 0 5.894 -5.268 -6.058 0.00 0.00 H+0 HETATM 120 H UNK 0 3.767 -6.141 -3.498 0.00 0.00 H+0 HETATM 121 H UNK 0 3.697 -5.878 -5.268 0.00 0.00 H+0 HETATM 122 H UNK 0 4.990 -6.910 -4.582 0.00 0.00 H+0 HETATM 123 H UNK 0 8.063 -5.115 -5.418 0.00 0.00 H+0 HETATM 124 H UNK 0 6.641 -5.747 -3.318 0.00 0.00 H+0 HETATM 125 H UNK 0 8.316 -2.787 -5.509 0.00 0.00 H+0 HETATM 126 H UNK 0 8.802 -3.023 -2.586 0.00 0.00 H+0 HETATM 127 H UNK 0 9.645 -4.262 -3.652 0.00 0.00 H+0 HETATM 128 H UNK 0 9.871 -2.466 -3.913 0.00 0.00 H+0 HETATM 129 H UNK 0 6.362 0.485 -3.204 0.00 0.00 H+0 HETATM 130 H UNK 0 5.333 0.726 -1.226 0.00 0.00 H+0 HETATM 131 H UNK 0 3.710 1.190 -1.949 0.00 0.00 H+0 HETATM 132 H UNK 0 4.330 -0.502 -2.048 0.00 0.00 H+0 HETATM 133 H UNK 0 2.417 6.349 -3.574 0.00 0.00 H+0 HETATM 134 H UNK 0 1.122 3.765 -4.562 0.00 0.00 H+0 HETATM 135 H UNK 0 2.371 4.751 -5.496 0.00 0.00 H+0 HETATM 136 H UNK 0 0.801 5.459 -5.006 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.692 4.800 2.749 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.819 3.208 1.889 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.212 2.728 3.470 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.291 1.658 0.732 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.700 0.318 3.426 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.939 -0.541 0.528 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.858 -3.305 3.665 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.019 -1.605 4.092 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.470 -2.426 3.520 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.552 -2.509 -0.072 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.860 -3.533 -0.821 0.00 0.00 H+0 HETATM 148 H UNK 0 0.380 -3.793 0.413 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.367 -2.213 0.250 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.934 -4.735 1.584 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.385 -4.635 -1.420 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.896 -6.000 -0.291 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.258 -5.353 -0.254 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.632 -3.029 1.177 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.972 -1.589 -0.717 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.672 -3.009 -1.751 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.905 -2.795 -2.211 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.672 -0.852 -0.427 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.704 -4.647 -1.076 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.549 -2.963 0.986 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.681 -5.158 1.757 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.756 -3.588 3.518 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.753 -5.784 3.930 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.747 -4.397 5.995 0.00 0.00 H+0 HETATM 165 H UNK 0 -6.647 -6.593 6.094 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.229 -6.870 9.083 0.00 0.00 H+0 HETATM 167 H UNK 0 2.108 3.211 1.365 0.00 0.00 H+0 HETATM 168 H UNK 0 0.243 0.104 -1.628 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.821 -0.031 -0.226 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.508 3.227 -1.826 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.303 4.393 -3.096 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.345 3.173 -3.696 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.584 0.827 -3.032 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.851 -0.329 -1.815 0.00 0.00 H+0 HETATM 175 H UNK 0 2.943 1.726 2.857 0.00 0.00 H+0 HETATM 176 H UNK 0 0.274 0.730 3.138 0.00 0.00 H+0 HETATM 177 H UNK 0 1.002 0.530 5.021 0.00 0.00 H+0 HETATM 178 H UNK 0 1.395 1.689 6.405 0.00 0.00 H+0 HETATM 179 H UNK 0 2.727 0.898 5.529 0.00 0.00 H+0 HETATM 180 H UNK 0 3.489 3.725 4.056 0.00 0.00 H+0 HETATM 181 H UNK 0 3.550 2.773 5.574 0.00 0.00 H+0 HETATM 182 H UNK 0 2.510 4.199 5.481 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 91 CONECT 3 2 4 92 CONECT 4 3 5 93 CONECT 5 4 6 94 CONECT 6 5 7 85 95 CONECT 7 6 8 CONECT 8 7 9 10 72 CONECT 9 8 96 CONECT 10 8 11 43 97 CONECT 11 10 12 98 99 CONECT 12 11 13 CONECT 13 12 14 42 100 CONECT 14 13 15 101 102 CONECT 15 14 16 18 103 CONECT 16 15 17 CONECT 17 16 104 105 106 CONECT 18 15 19 40 107 CONECT 19 18 20 CONECT 20 19 21 39 108 CONECT 21 20 22 109 110 CONECT 22 21 23 25 111 CONECT 23 22 24 CONECT 24 23 112 113 114 CONECT 25 22 26 37 115 CONECT 26 25 27 CONECT 27 26 28 36 116 CONECT 28 27 29 117 118 CONECT 29 28 30 32 119 CONECT 30 29 31 CONECT 31 30 120 121 122 CONECT 32 29 33 34 123 CONECT 33 32 124 CONECT 34 32 35 36 125 CONECT 35 34 126 127 128 CONECT 36 34 27 CONECT 37 25 38 39 129 CONECT 38 37 130 131 132 CONECT 39 37 20 CONECT 40 18 41 42 133 CONECT 41 40 134 135 136 CONECT 42 40 13 CONECT 43 10 44 45 CONECT 44 43 CONECT 45 43 46 137 CONECT 46 45 47 138 139 CONECT 47 46 48 140 CONECT 48 47 49 141 CONECT 49 48 50 142 CONECT 50 49 51 52 CONECT 51 50 143 144 145 CONECT 52 50 53 55 146 CONECT 53 52 54 CONECT 54 53 147 148 149 CONECT 55 52 56 57 150 CONECT 56 55 151 152 153 CONECT 57 55 58 71 154 CONECT 58 57 59 155 156 CONECT 59 58 60 61 157 CONECT 60 59 158 CONECT 61 59 62 71 159 CONECT 62 61 63 160 CONECT 63 62 64 161 CONECT 64 63 65 162 CONECT 65 64 66 163 CONECT 66 65 67 164 CONECT 67 66 68 165 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 166 CONECT 71 61 57 CONECT 72 8 73 83 167 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 168 169 CONECT 77 76 78 82 CONECT 78 77 79 170 CONECT 79 78 80 171 CONECT 80 79 81 172 CONECT 81 80 82 173 CONECT 82 81 77 174 CONECT 83 72 84 85 175 CONECT 84 83 176 CONECT 85 83 86 87 6 CONECT 86 85 177 178 179 CONECT 87 85 180 181 182 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 3 CONECT 93 4 CONECT 94 5 CONECT 95 6 CONECT 96 9 CONECT 97 10 CONECT 98 11 CONECT 99 11 CONECT 100 13 CONECT 101 14 CONECT 102 14 CONECT 103 15 CONECT 104 17 CONECT 105 17 CONECT 106 17 CONECT 107 18 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 24 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 27 CONECT 117 28 CONECT 118 28 CONECT 119 29 CONECT 120 31 CONECT 121 31 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 35 CONECT 127 35 CONECT 128 35 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 38 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 41 CONECT 137 45 CONECT 138 46 CONECT 139 46 CONECT 140 47 CONECT 141 48 CONECT 142 49 CONECT 143 51 CONECT 144 51 CONECT 145 51 CONECT 146 52 CONECT 147 54 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 56 CONECT 153 56 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 62 CONECT 161 63 CONECT 162 64 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 70 CONECT 167 72 CONECT 168 76 CONECT 169 76 CONECT 170 78 CONECT 171 79 CONECT 172 80 CONECT 173 81 CONECT 174 82 CONECT 175 83 CONECT 176 84 CONECT 177 86 CONECT 178 86 CONECT 179 86 CONECT 180 87 CONECT 181 87 CONECT 182 87 MASTER 0 0 0 0 0 0 0 0 182 0 374 0 END SMILES for NP0020966 (Phenelfamycin E)[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(\[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H] INCHI for NP0020966 (Phenelfamycin E)InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40+,41-,42+,44-,45+,46+,47-,48+,49-,50-,51+,54-,55+,56-,57-,58-,59+,60+,61+,62-,65-/m1/s1 3D Structure for NP0020966 (Phenelfamycin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H95NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1226.4610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1225.63966 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2R,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2R,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]-3-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4R,5S,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@H](C)[C@H]1C[C@H](O)[C@@H](O1)\C=C\C=C\C=C\C(O)=O)C(\C)=C\C=C\CNC(=O)[C@@H](CO[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@@H](C)O1)[C@@]1(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]1OC(=O)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H95NO21/c1-13-14-18-29-51-64(7,8)61(72)62(84-53(70)32-43-26-19-17-20-27-43)65(74,87-51)44(63(73)66-31-24-23-25-38(2)58(78-12)39(3)47-33-45(67)46(83-47)28-21-15-16-22-30-52(68)69)37-79-54-35-49(76-10)59(41(5)81-54)86-56-36-50(77-11)60(42(6)82-56)85-55-34-48(75-9)57(71)40(4)80-55/h13-30,39-42,44-51,54-62,67,71-72,74H,31-37H2,1-12H3,(H,66,73)(H,68,69)/b14-13-,16-15+,24-23+,28-21+,29-18+,30-22+,38-25+/t39-,40+,41-,42+,44-,45+,46+,47-,48+,49-,50-,51+,54-,55+,56-,57-,58-,59+,60+,61+,62-,65-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDVVGDCMWCVRCO-DPXDKDKUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020770 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442969 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
