Showing NP-Card for Mannopeptimycin α (NP0004266)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:46:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004266 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mannopeptimycin α | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mannopeptimycin α is found in Streptomyces hygroscopicus. It was first documented in 2002 (PMID: 12175230). Based on a literature review very few articles have been published on (3S,6R,12R,15S)-12-[(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl]-6-[(S)-hydroxy[(4S)-2-imino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazolidin-4-yl]methyl]-9-[(S)-hydroxy[(4S)-2-iminoimidazolidin-4-yl]methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004266 (Mannopeptimycin α)
Mrv1652307012117513D
169176 0 0 0 0 999 V2000
1.4257 6.3907 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 6.2314 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5436 7.5494 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 7.9267 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 9.1563 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 10.0049 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 9.6370 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 8.4212 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 5.1411 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9027 4.9095 -1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 5.5309 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 6.2133 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 5.5211 0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5848 4.2215 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 3.1115 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 1.9766 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6897 3.2356 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6162 3.7705 1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8932 2.8376 2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 2.1263 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 1.0043 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.9454 -2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -0.2286 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0988 -1.4441 -1.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3480 -2.5328 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2873 -1.1931 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0308 -0.8951 1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4067 -1.0123 1.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0924 -1.8150 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4620 -2.1552 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2252 -2.2780 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -3.5433 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6648 -3.8145 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 -4.8146 -2.5589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9570 -4.3484 -3.7355 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0630 -3.6652 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9299 -5.8510 -1.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7303 -7.0871 -2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4710 -5.9965 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4215 -6.8164 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3001 -4.6945 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2580 -4.6313 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.4577 -1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -0.2791 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 0.8241 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -1.0372 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8715 -2.3762 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 -3.2509 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -2.4018 1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4741 -3.8214 1.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4273 -3.6293 2.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.3888 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -1.7950 3.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 -1.6069 1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -0.3235 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.8480 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 0.7098 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.2762 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8669 2.6313 1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1145 1.9509 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 2.6869 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 2.1405 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 0.7744 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 0.3163 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -0.9474 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9856 -1.1312 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.9398 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0467 -0.8088 -2.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4283 -0.6117 -2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -2.1534 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0020 -1.7816 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1845 -2.4039 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2774 -1.5913 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -1.4621 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0114 -0.3010 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3704 0.9020 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8528 -2.7038 1.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1493 -2.7481 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9655 -3.8948 0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1955 -4.3609 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5233 -3.4246 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7094 -4.5433 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8333 -2.6185 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9744 -3.4624 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -1.3429 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2327 -1.6767 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 0.0506 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 0.6214 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 2.6608 -0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 3.9081 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 4.0309 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 7.4475 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 6.0975 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 5.7652 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 6.1868 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.3488 -2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 9.4336 -3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 10.9617 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 10.3407 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 8.1863 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 5.6296 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 4.1194 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 6.0223 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 6.1674 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 4.0548 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 4.1040 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1910 4.6705 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 4.0948 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 2.9817 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3735 2.1709 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 -0.2526 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.4257 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -3.0318 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -0.2632 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -1.7617 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 0.0791 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9687 -1.9099 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0242 -2.6631 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5096 -3.5798 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2432 -5.3535 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3724 -5.2598 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 -3.7942 -4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9270 -3.9990 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -5.6447 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7950 -7.8417 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5433 -6.6047 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 -6.9095 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3109 -4.7125 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8950 -4.6810 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -0.8218 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -1.3671 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 -2.8583 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -4.1957 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -2.3058 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -4.4492 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -4.2969 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 -2.4204 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 -0.7706 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 -0.5872 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -0.9017 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 2.8471 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 2.2691 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 3.7097 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 3.7630 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 2.7444 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -1.7010 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4743 -0.0372 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6826 0.0918 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -1.6694 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5374 0.0020 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1516 -2.9178 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0195 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4313 -1.2042 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 -0.1908 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -0.4658 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1487 1.3475 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8238 -2.7704 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7592 -3.5888 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1362 -4.7175 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2581 -5.3458 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4383 -2.9618 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5407 -4.7409 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 -3.1088 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0218 -3.4410 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 -0.5426 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 -2.4070 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.0033 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -0.0654 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 1.8231 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
23 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
46 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 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 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
70 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
63 87 1 0 0 0 0
87 88 2 0 0 0 0
58 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
8 3 1 0 0 0 0
90 9 1 0 0 0 0
31 26 1 0 0 0 0
41 32 1 0 0 0 0
54 49 1 0 0 0 0
88 60 1 0 0 0 0
85 65 1 0 0 0 0
81 72 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 1 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 6 0 0 0
10102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
17106 1 6 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 6 0 0 0
25113 1 0 0 0 0
26114 1 6 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
32119 1 6 0 0 0
34120 1 6 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 1 0 0 0
38125 1 0 0 0 0
39126 1 6 0 0 0
40127 1 0 0 0 0
41128 1 1 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
46131 1 6 0 0 0
47132 1 6 0 0 0
48133 1 0 0 0 0
49134 1 1 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 1 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
65146 1 6 0 0 0
67147 1 1 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
69150 1 0 0 0 0
70151 1 6 0 0 0
72152 1 6 0 0 0
74153 1 1 0 0 0
75154 1 0 0 0 0
75155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 6 0 0 0
78158 1 0 0 0 0
79159 1 1 0 0 0
80160 1 0 0 0 0
81161 1 1 0 0 0
82162 1 0 0 0 0
83163 1 1 0 0 0
84164 1 0 0 0 0
85165 1 1 0 0 0
86166 1 0 0 0 0
87167 1 0 0 0 0
88168 1 0 0 0 0
89169 1 0 0 0 0
M END
3D MOL for NP0004266 (Mannopeptimycin α)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
1.4257 6.3907 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 6.2314 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5436 7.5494 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 7.9267 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 9.1563 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 10.0049 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 9.6370 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 8.4212 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 5.1411 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9027 4.9095 -1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 5.5309 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 6.2133 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 5.5211 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 4.2215 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 3.1115 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 1.9766 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6897 3.2356 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6162 3.7705 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 2.8376 2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 2.1263 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 1.0043 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.9454 -2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -0.2286 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0988 -1.4441 -1.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3480 -2.5328 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2873 -1.1931 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0308 -0.8951 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4067 -1.0123 1.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0924 -1.8150 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4620 -2.1552 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2252 -2.2780 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -3.5433 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6648 -3.8145 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 -4.8146 -2.5589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9570 -4.3484 -3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0630 -3.6652 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9299 -5.8510 -1.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7303 -7.0871 -2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4710 -5.9965 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4215 -6.8164 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3001 -4.6945 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2580 -4.6313 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.4577 -1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -0.2791 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 0.8241 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -1.0372 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8715 -2.3762 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 -3.2509 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -2.4018 1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4741 -3.8214 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -3.6293 2.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.3888 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -1.7950 3.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 -1.6069 1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -0.3235 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.8480 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 0.7098 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.2762 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8669 2.6313 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 1.9509 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 2.6869 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 2.1405 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 0.7744 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 0.3163 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -0.9474 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9856 -1.1312 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.9398 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0467 -0.8088 -2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4283 -0.6117 -2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -2.1534 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0020 -1.7816 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1845 -2.4039 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2774 -1.5913 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -1.4621 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0114 -0.3010 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 0.9020 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8528 -2.7038 1.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1493 -2.7481 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9655 -3.8948 0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1955 -4.3609 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5233 -3.4246 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7094 -4.5433 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8333 -2.6185 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9744 -3.4624 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -1.3429 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2327 -1.6767 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 0.0506 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 0.6214 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 2.6608 -0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 3.9081 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 4.0309 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 7.4475 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 6.0975 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 5.7652 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 6.1868 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.3488 -2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 9.4336 -3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 10.9617 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 10.3407 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 8.1863 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 5.6296 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 4.1194 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 6.0223 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 6.1674 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 4.0548 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 4.1040 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1910 4.6705 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 4.0948 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 2.9817 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3735 2.1709 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 -0.2526 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.4257 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -3.0318 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -0.2632 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -1.7617 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 0.0791 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9687 -1.9099 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0242 -2.6631 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5096 -3.5798 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2432 -5.3535 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3724 -5.2598 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 -3.7942 -4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9270 -3.9990 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -5.6447 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7950 -7.8417 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5433 -6.6047 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 -6.9095 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3109 -4.7125 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8950 -4.6810 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -0.8218 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -1.3671 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 -2.8583 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -4.1957 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -2.3058 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -4.4492 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -4.2969 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 -2.4204 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 -0.7706 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 -0.5872 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -0.9017 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 2.8471 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 2.2691 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 3.7097 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 3.7630 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 2.7444 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -1.7010 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4743 -0.0372 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6826 0.0918 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -1.6694 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5374 0.0020 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1516 -2.9178 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0195 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4313 -1.2042 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 -0.1908 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -0.4658 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1487 1.3475 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8238 -2.7704 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7592 -3.5888 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1362 -4.7175 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2581 -5.3458 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4383 -2.9618 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5407 -4.7409 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 -3.1088 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0218 -3.4410 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 -0.5426 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 -2.4070 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.0033 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -0.0654 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 1.8231 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
2 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
23 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
46 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
67 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
74 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
70 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
63 87 1 0
87 88 2 0
58 89 1 0
89 90 1 0
90 91 2 0
8 3 1 0
90 9 1 0
31 26 1 0
41 32 1 0
54 49 1 0
88 60 1 0
85 65 1 0
81 72 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 1
4 96 1 0
5 97 1 0
6 98 1 0
7 99 1 0
8100 1 0
9101 1 6
10102 1 0
13103 1 0
13104 1 0
14105 1 0
17106 1 6
18107 1 0
18108 1 0
19109 1 0
20110 1 0
23111 1 1
24112 1 6
25113 1 0
26114 1 6
27115 1 0
27116 1 0
30117 1 0
30118 1 0
32119 1 6
34120 1 6
35121 1 0
35122 1 0
36123 1 0
37124 1 1
38125 1 0
39126 1 6
40127 1 0
41128 1 1
42129 1 0
43130 1 0
46131 1 6
47132 1 6
48133 1 0
49134 1 1
50135 1 0
50136 1 0
53137 1 0
53138 1 0
54139 1 0
55140 1 0
58141 1 1
59142 1 0
59143 1 0
61144 1 0
62145 1 0
65146 1 6
67147 1 1
68148 1 0
68149 1 0
69150 1 0
70151 1 6
72152 1 6
74153 1 1
75154 1 0
75155 1 0
76156 1 0
77157 1 6
78158 1 0
79159 1 1
80160 1 0
81161 1 1
82162 1 0
83163 1 1
84164 1 0
85165 1 1
86166 1 0
87167 1 0
88168 1 0
89169 1 0
M END
3D SDF for NP0004266 (Mannopeptimycin α)
Mrv1652307012117513D
169176 0 0 0 0 999 V2000
1.4257 6.3907 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 6.2314 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5436 7.5494 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 7.9267 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 9.1563 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 10.0049 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 9.6370 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 8.4212 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 5.1411 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9027 4.9095 -1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 5.5309 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 6.2133 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 5.5211 0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5848 4.2215 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 3.1115 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 1.9766 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6897 3.2356 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6162 3.7705 1.1091 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8932 2.8376 2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 2.1263 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 1.0043 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.9454 -2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -0.2286 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0988 -1.4441 -1.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3480 -2.5328 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2873 -1.1931 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0308 -0.8951 1.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4067 -1.0123 1.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0924 -1.8150 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4620 -2.1552 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2252 -2.2780 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -3.5433 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6648 -3.8145 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 -4.8146 -2.5589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9570 -4.3484 -3.7355 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0630 -3.6652 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9299 -5.8510 -1.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7303 -7.0871 -2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4710 -5.9965 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4215 -6.8164 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3001 -4.6945 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2580 -4.6313 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.4577 -1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -0.2791 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 0.8241 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -1.0372 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8715 -2.3762 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 -3.2509 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -2.4018 1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4741 -3.8214 1.6281 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4273 -3.6293 2.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.3888 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -1.7950 3.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 -1.6069 1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -0.3235 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.8480 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 0.7098 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.2762 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8669 2.6313 1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1145 1.9509 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 2.6869 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 2.1405 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 0.7744 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 0.3163 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -0.9474 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9856 -1.1312 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.9398 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0467 -0.8088 -2.5402 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4283 -0.6117 -2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -2.1534 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0020 -1.7816 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1845 -2.4039 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2774 -1.5913 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -1.4621 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0114 -0.3010 0.7255 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3704 0.9020 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8528 -2.7038 1.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1493 -2.7481 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9655 -3.8948 0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1955 -4.3609 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5233 -3.4246 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7094 -4.5433 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8333 -2.6185 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9744 -3.4624 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -1.3429 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2327 -1.6767 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 0.0506 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 0.6214 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 2.6608 -0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 3.9081 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 4.0309 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 7.4475 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 6.0975 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 5.7652 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 6.1868 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 7.3488 -2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 9.4336 -3.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6735 10.9617 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3433 10.3407 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 8.1863 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 5.6296 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 4.1194 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 6.0223 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 6.1674 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 4.0548 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6376 4.1040 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1910 4.6705 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5566 4.0948 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2696 2.9817 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3735 2.1709 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9620 -0.2526 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.4257 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -3.0318 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7954 -0.2632 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -1.7617 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 0.0791 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9687 -1.9099 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0242 -2.6631 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5096 -3.5798 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2432 -5.3535 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3724 -5.2598 -4.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3836 -3.7942 -4.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9270 -3.9990 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -5.6447 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7950 -7.8417 -1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5433 -6.6047 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2250 -6.9095 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3109 -4.7125 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8950 -4.6810 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -0.8218 -2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 -1.3671 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6850 -2.8583 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0452 -4.1957 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 -2.3058 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6347 -4.4492 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -4.2969 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2197 -2.4204 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7412 -0.7706 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2085 -0.5872 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 -0.9017 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 2.8471 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 2.2691 2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 3.7097 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9959 3.7630 0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0391 2.7444 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 -1.7010 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4743 -0.0372 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6826 0.0918 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8200 -1.6694 -3.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5374 0.0020 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1516 -2.9178 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0290 -3.0195 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4313 -1.2042 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 -0.1908 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7141 -0.4658 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1487 1.3475 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8238 -2.7704 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7592 -3.5888 3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1362 -4.7175 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2581 -5.3458 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4383 -2.9618 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5407 -4.7409 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2869 -3.1088 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0218 -3.4410 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7907 -0.5426 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 -2.4070 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7470 -1.0033 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -0.0654 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 1.8231 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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49 50 1 0 0 0 0
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55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
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62 63 2 0 0 0 0
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64 65 1 0 0 0 0
65 66 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
67 70 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
74 77 1 0 0 0 0
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79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
70 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
63 87 1 0 0 0 0
87 88 2 0 0 0 0
58 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
8 3 1 0 0 0 0
90 9 1 0 0 0 0
31 26 1 0 0 0 0
41 32 1 0 0 0 0
54 49 1 0 0 0 0
88 60 1 0 0 0 0
85 65 1 0 0 0 0
81 72 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 1 0 0 0
4 96 1 0 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
9101 1 6 0 0 0
10102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
17106 1 6 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 6 0 0 0
25113 1 0 0 0 0
26114 1 6 0 0 0
27115 1 0 0 0 0
27116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
32119 1 6 0 0 0
34120 1 6 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 1 0 0 0
38125 1 0 0 0 0
39126 1 6 0 0 0
40127 1 0 0 0 0
41128 1 1 0 0 0
42129 1 0 0 0 0
43130 1 0 0 0 0
46131 1 6 0 0 0
47132 1 6 0 0 0
48133 1 0 0 0 0
49134 1 1 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
58141 1 1 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
65146 1 6 0 0 0
67147 1 1 0 0 0
68148 1 0 0 0 0
68149 1 0 0 0 0
69150 1 0 0 0 0
70151 1 6 0 0 0
72152 1 6 0 0 0
74153 1 1 0 0 0
75154 1 0 0 0 0
75155 1 0 0 0 0
76156 1 0 0 0 0
77157 1 6 0 0 0
78158 1 0 0 0 0
79159 1 1 0 0 0
80160 1 0 0 0 0
81161 1 1 0 0 0
82162 1 0 0 0 0
83163 1 1 0 0 0
84164 1 0 0 0 0
85165 1 1 0 0 0
86166 1 0 0 0 0
87167 1 0 0 0 0
88168 1 0 0 0 0
89169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004266
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C3=O)[C@@]([H])(O[H])[C@@]3([H])N([H])C(=NC3([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]3([H])N(C(=NC3([H])[H])N([H])[H])[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H78N12O25/c1-19(21-5-3-2-4-6-21)31-47(84)60-23(11-20-7-9-22(10-8-20)87-51-43(81)40(78)44(29(18-70)90-51)91-52-42(80)39(77)37(75)28(17-69)89-52)46(83)64-32(34(72)24-12-58-53(55)62-24)49(86)65-33(48(85)61-25(15-67)45(82)57-14-30(71)63-31)35(73)26-13-59-54(56)66(26)50-41(79)38(76)36(74)27(16-68)88-50/h2-10,19,23-29,31-44,50-52,67-70,72-81H,11-18H2,1H3,(H2,56,59)(H,57,82)(H,60,84)(H,61,85)(H,63,71)(H,64,83)(H,65,86)(H3,55,58,62)/t19-,23+,24-,25-,26-,27+,28+,29+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,50-,51-,52+/m0/s1
> <INCHI_KEY>
NDAFEWFOUCZEQM-OXQAXKPASA-N
> <FORMULA>
C54H78N12O25
> <MOLECULAR_WEIGHT>
1295.277
> <EXACT_MASS>
1294.52010606
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
127.21694421284185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,12R,15S)-6-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-12-[(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone
> <ALOGPS_LOGP>
-2.35
> <JCHEM_LOGP>
-12.148868995617503
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
10.336379853091875
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.643033806644977
> <JCHEM_PKA_STRONGEST_BASIC>
9.96571228255358
> <JCHEM_POLAR_SURFACE_AREA>
596.0000000000001
> <JCHEM_REFRACTIVITY>
298.1618
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,12R,15S)-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-9-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-12-[(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004266 (Mannopeptimycin α)
RDKit 3D
169176 0 0 0 0 0 0 0 0999 V2000
1.4257 6.3907 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 6.2314 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5436 7.5494 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1802 7.9267 -2.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 9.1563 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3577 10.0049 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 9.6370 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 8.4212 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4871 5.1411 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9027 4.9095 -1.5255 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0126 5.5309 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 6.2133 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4393 5.5211 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5848 4.2215 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 3.1115 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7154 1.9766 0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6897 3.2356 0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6162 3.7705 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8932 2.8376 2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2721 2.1263 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8210 1.0043 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.9454 -2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1371 -0.2286 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0988 -1.4441 -1.0139 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3480 -2.5328 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2873 -1.1931 -0.1856 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0308 -0.8951 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4067 -1.0123 1.7945 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0924 -1.8150 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4620 -2.1552 1.2250 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.2252 -2.2780 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4278 -3.5433 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6648 -3.8145 -1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 -4.8146 -2.5589 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9570 -4.3484 -3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0630 -3.6652 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9299 -5.8510 -1.8035 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7303 -7.0871 -2.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4710 -5.9965 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4215 -6.8164 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3001 -4.6945 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2580 -4.6313 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9818 -0.4577 -1.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6168 -0.2791 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 0.8241 -1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5654 -1.0372 -0.7811 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8715 -2.3762 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7336 -3.2509 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0337 -2.4018 1.2834 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4741 -3.8214 1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4273 -3.6293 2.6970 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 -2.3888 2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 -1.7950 3.7645 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0220 -1.6069 1.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5485 -0.3235 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5165 0.8480 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8065 0.7098 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2622 2.2762 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8669 2.6313 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 1.9509 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 2.6869 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 2.1405 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5415 0.7744 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 0.3163 -0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2540 -0.9474 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9856 -1.1312 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3590 -0.9398 -1.2057 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0467 -0.8088 -2.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4283 -0.6117 -2.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9164 -2.1534 -0.4908 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0020 -1.7816 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1845 -2.4039 -0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2774 -1.5913 -0.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0641 -1.4621 0.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0114 -0.3010 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 0.9020 0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8528 -2.7038 1.2579 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1493 -2.7481 2.6151 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9655 -3.8948 0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1955 -4.3609 -0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5233 -3.4246 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7094 -4.5433 0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8333 -2.6185 0.5136 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9744 -3.4624 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -1.3429 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2327 -1.6767 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 0.0506 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3569 0.6214 1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 2.6608 -0.8229 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 3.9081 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4883 4.0309 -1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6686 7.4475 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 6.0975 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7525 5.7652 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 6.1868 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004266 (Mannopeptimycin α)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.426 6.391 -0.342 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.083 6.231 -0.458 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.544 7.549 -1.015 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.180 7.927 -2.282 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.585 9.156 -2.825 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.358 10.005 -2.081 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.725 9.637 -0.812 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.320 8.421 -0.290 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.487 5.141 -1.365 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.903 4.910 -1.526 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.013 5.531 -0.948 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.796 6.213 -1.720 0.00 0.00 O+0 HETATM 13 C UNK 0 -3.439 5.521 0.467 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.585 4.221 1.057 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.301 3.111 0.511 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.715 1.977 0.445 0.00 0.00 O+0 HETATM 17 C UNK 0 -5.690 3.236 0.025 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.616 3.771 1.109 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.893 2.838 2.077 0.00 0.00 O+0 HETATM 20 N UNK 0 -6.272 2.126 -0.624 0.00 0.00 N+0 HETATM 21 C UNK 0 -5.821 1.004 -1.279 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.995 0.945 -2.564 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.137 -0.229 -0.788 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.099 -1.444 -1.014 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.348 -2.533 -0.578 0.00 0.00 O+0 HETATM 26 C UNK 0 -7.287 -1.193 -0.186 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.031 -0.895 1.278 0.00 0.00 C+0 HETATM 28 N UNK 0 -8.407 -1.012 1.795 0.00 0.00 N+0 HETATM 29 C UNK 0 -9.092 -1.815 1.020 0.00 0.00 C+0 HETATM 30 N UNK 0 -10.462 -2.155 1.225 0.00 0.00 N+0 HETATM 31 N UNK 0 -8.225 -2.278 -0.047 0.00 0.00 N+0 HETATM 32 C UNK 0 -8.428 -3.543 -0.653 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.665 -3.814 -1.751 0.00 0.00 O+0 HETATM 34 C UNK 0 -8.128 -4.815 -2.559 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.957 -4.348 -3.736 0.00 0.00 C+0 HETATM 36 O UNK 0 -10.063 -3.665 -3.253 0.00 0.00 O+0 HETATM 37 C UNK 0 -8.930 -5.851 -1.804 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.730 -7.087 -2.414 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.471 -5.997 -0.374 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.422 -6.816 0.269 0.00 0.00 O+0 HETATM 41 C UNK 0 -8.300 -4.694 0.329 0.00 0.00 C+0 HETATM 42 O UNK 0 -9.258 -4.631 1.347 0.00 0.00 O+0 HETATM 43 N UNK 0 -3.982 -0.458 -1.618 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.617 -0.279 -1.433 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.154 0.824 -1.974 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.565 -1.037 -0.781 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.871 -2.376 -0.222 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.734 -3.251 -0.376 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.034 -2.402 1.283 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.474 -3.821 1.628 0.00 0.00 C+0 HETATM 51 N UNK 0 -3.427 -3.629 2.697 0.00 0.00 N+0 HETATM 52 C UNK 0 -3.740 -2.389 2.828 0.00 0.00 C+0 HETATM 53 N UNK 0 -4.641 -1.795 3.765 0.00 0.00 N+0 HETATM 54 N UNK 0 -3.022 -1.607 1.866 0.00 0.00 N+0 HETATM 55 N UNK 0 -0.549 -0.324 -0.032 0.00 0.00 N+0 HETATM 56 C UNK 0 -0.517 0.848 0.672 0.00 0.00 C+0 HETATM 57 O UNK 0 -0.807 0.710 1.958 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.262 2.276 0.500 0.00 0.00 C+0 HETATM 59 C UNK 0 0.867 2.631 1.502 0.00 0.00 C+0 HETATM 60 C UNK 0 2.115 1.951 1.134 0.00 0.00 C+0 HETATM 61 C UNK 0 3.106 2.687 0.500 0.00 0.00 C+0 HETATM 62 C UNK 0 4.292 2.140 0.081 0.00 0.00 C+0 HETATM 63 C UNK 0 4.542 0.774 0.285 0.00 0.00 C+0 HETATM 64 O UNK 0 5.737 0.316 -0.155 0.00 0.00 O+0 HETATM 65 C UNK 0 6.254 -0.947 -0.283 0.00 0.00 C+0 HETATM 66 O UNK 0 6.986 -1.131 -1.461 0.00 0.00 O+0 HETATM 67 C UNK 0 8.359 -0.940 -1.206 0.00 0.00 C+0 HETATM 68 C UNK 0 9.047 -0.809 -2.540 0.00 0.00 C+0 HETATM 69 O UNK 0 10.428 -0.612 -2.401 0.00 0.00 O+0 HETATM 70 C UNK 0 8.916 -2.153 -0.491 0.00 0.00 C+0 HETATM 71 O UNK 0 10.002 -1.782 0.284 0.00 0.00 O+0 HETATM 72 C UNK 0 11.184 -2.404 -0.023 0.00 0.00 C+0 HETATM 73 O UNK 0 12.277 -1.591 -0.209 0.00 0.00 O+0 HETATM 74 C UNK 0 13.064 -1.462 0.921 0.00 0.00 C+0 HETATM 75 C UNK 0 14.011 -0.301 0.726 0.00 0.00 C+0 HETATM 76 O UNK 0 13.370 0.902 0.518 0.00 0.00 O+0 HETATM 77 C UNK 0 13.853 -2.704 1.258 0.00 0.00 C+0 HETATM 78 O UNK 0 14.149 -2.748 2.615 0.00 0.00 O+0 HETATM 79 C UNK 0 12.966 -3.895 0.909 0.00 0.00 C+0 HETATM 80 O UNK 0 13.195 -4.361 -0.379 0.00 0.00 O+0 HETATM 81 C UNK 0 11.523 -3.425 1.075 0.00 0.00 C+0 HETATM 82 O UNK 0 10.709 -4.543 0.988 0.00 0.00 O+0 HETATM 83 C UNK 0 7.833 -2.619 0.514 0.00 0.00 C+0 HETATM 84 O UNK 0 6.974 -3.462 -0.146 0.00 0.00 O+0 HETATM 85 C UNK 0 7.100 -1.343 0.926 0.00 0.00 C+0 HETATM 86 O UNK 0 6.233 -1.677 1.947 0.00 0.00 O+0 HETATM 87 C UNK 0 3.571 0.051 0.904 0.00 0.00 C+0 HETATM 88 C UNK 0 2.357 0.621 1.333 0.00 0.00 C+0 HETATM 89 N UNK 0 0.126 2.661 -0.823 0.00 0.00 N+0 HETATM 90 C UNK 0 0.338 3.908 -1.357 0.00 0.00 C+0 HETATM 91 O UNK 0 1.488 4.031 -1.979 0.00 0.00 O+0 HETATM 92 H UNK 0 1.669 7.447 -0.047 0.00 0.00 H+0 HETATM 93 H UNK 0 1.974 6.098 -1.240 0.00 0.00 H+0 HETATM 94 H UNK 0 1.753 5.765 0.507 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.457 6.187 0.570 0.00 0.00 H+0 HETATM 96 H UNK 0 0.442 7.349 -2.954 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.291 9.434 -3.827 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.674 10.962 -2.512 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.343 10.341 -0.241 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.625 8.186 0.706 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.230 5.630 -2.399 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.154 4.119 -2.234 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.433 6.022 0.602 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.743 6.167 1.050 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.107 4.055 1.982 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.638 4.104 -0.711 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.191 4.670 1.595 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.557 4.095 0.618 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.270 2.982 2.837 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.373 2.171 -0.624 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.962 -0.253 0.280 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.344 -1.426 -2.067 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.020 -3.032 -1.359 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.795 -0.263 -0.577 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.482 -1.762 1.731 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.590 0.079 1.472 0.00 0.00 H+0 HETATM 117 H UNK 0 -10.969 -1.910 2.107 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.024 -2.663 0.510 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.510 -3.580 -0.981 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.243 -5.354 -2.983 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.372 -5.260 -4.253 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.384 -3.794 -4.482 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.927 -3.999 -3.621 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.020 -5.645 -1.869 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.795 -7.842 -1.771 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.543 -6.605 -0.407 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.225 -6.910 1.227 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.311 -4.713 0.834 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.895 -4.681 2.249 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.319 -0.822 -2.597 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.940 -1.367 -1.739 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.685 -2.858 -0.722 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.045 -4.196 -0.352 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.015 -2.306 1.773 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.635 -4.449 2.005 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.986 -4.297 0.763 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.220 -2.420 4.353 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.741 -0.771 3.882 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.208 -0.587 1.659 0.00 0.00 H+0 HETATM 140 H UNK 0 0.362 -0.902 -0.026 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.165 2.847 0.762 0.00 0.00 H+0 HETATM 142 H UNK 0 0.462 2.269 2.489 0.00 0.00 H+0 HETATM 143 H UNK 0 1.034 3.710 1.529 0.00 0.00 H+0 HETATM 144 H UNK 0 2.996 3.763 0.298 0.00 0.00 H+0 HETATM 145 H UNK 0 5.039 2.744 -0.409 0.00 0.00 H+0 HETATM 146 H UNK 0 5.426 -1.701 -0.281 0.00 0.00 H+0 HETATM 147 H UNK 0 8.474 -0.037 -0.608 0.00 0.00 H+0 HETATM 148 H UNK 0 8.683 0.092 -3.095 0.00 0.00 H+0 HETATM 149 H UNK 0 8.820 -1.669 -3.198 0.00 0.00 H+0 HETATM 150 H UNK 0 10.537 0.002 -1.618 0.00 0.00 H+0 HETATM 151 H UNK 0 9.152 -2.918 -1.228 0.00 0.00 H+0 HETATM 152 H UNK 0 11.029 -3.019 -0.958 0.00 0.00 H+0 HETATM 153 H UNK 0 12.431 -1.204 1.804 0.00 0.00 H+0 HETATM 154 H UNK 0 14.664 -0.191 1.638 0.00 0.00 H+0 HETATM 155 H UNK 0 14.714 -0.466 -0.135 0.00 0.00 H+0 HETATM 156 H UNK 0 13.149 1.347 1.388 0.00 0.00 H+0 HETATM 157 H UNK 0 14.824 -2.770 0.718 0.00 0.00 H+0 HETATM 158 H UNK 0 13.759 -3.589 3.001 0.00 0.00 H+0 HETATM 159 H UNK 0 13.136 -4.718 1.619 0.00 0.00 H+0 HETATM 160 H UNK 0 13.258 -5.346 -0.394 0.00 0.00 H+0 HETATM 161 H UNK 0 11.438 -2.962 2.063 0.00 0.00 H+0 HETATM 162 H UNK 0 10.541 -4.741 0.022 0.00 0.00 H+0 HETATM 163 H UNK 0 8.287 -3.109 1.369 0.00 0.00 H+0 HETATM 164 H UNK 0 7.022 -3.441 -1.125 0.00 0.00 H+0 HETATM 165 H UNK 0 7.791 -0.543 1.221 0.00 0.00 H+0 HETATM 166 H UNK 0 5.623 -2.407 1.716 0.00 0.00 H+0 HETATM 167 H UNK 0 3.747 -1.003 1.067 0.00 0.00 H+0 HETATM 168 H UNK 0 1.695 -0.065 1.807 0.00 0.00 H+0 HETATM 169 H UNK 0 0.284 1.823 -1.480 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 9 95 CONECT 3 2 4 8 CONECT 4 3 5 96 CONECT 5 4 6 97 CONECT 6 5 7 98 CONECT 7 6 8 99 CONECT 8 7 3 100 CONECT 9 2 10 90 101 CONECT 10 9 11 102 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 103 104 CONECT 14 13 15 105 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 106 CONECT 18 17 19 107 108 CONECT 19 18 109 CONECT 20 17 21 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 43 111 CONECT 24 23 25 26 112 CONECT 25 24 113 CONECT 26 24 27 31 114 CONECT 27 26 28 115 116 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 117 118 CONECT 31 29 32 26 CONECT 32 31 33 41 119 CONECT 33 32 34 CONECT 34 33 35 37 120 CONECT 35 34 36 121 122 CONECT 36 35 123 CONECT 37 34 38 39 124 CONECT 38 37 125 CONECT 39 37 40 41 126 CONECT 40 39 127 CONECT 41 39 42 32 128 CONECT 42 41 129 CONECT 43 23 44 130 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 55 131 CONECT 47 46 48 49 132 CONECT 48 47 133 CONECT 49 47 50 54 134 CONECT 50 49 51 135 136 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 137 138 CONECT 54 52 49 139 CONECT 55 46 56 140 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 89 141 CONECT 59 58 60 142 143 CONECT 60 59 61 88 CONECT 61 60 62 144 CONECT 62 61 63 145 CONECT 63 62 64 87 CONECT 64 63 65 CONECT 65 64 66 85 146 CONECT 66 65 67 CONECT 67 66 68 70 147 CONECT 68 67 69 148 149 CONECT 69 68 150 CONECT 70 67 71 83 151 CONECT 71 70 72 CONECT 72 71 73 81 152 CONECT 73 72 74 CONECT 74 73 75 77 153 CONECT 75 74 76 154 155 CONECT 76 75 156 CONECT 77 74 78 79 157 CONECT 78 77 158 CONECT 79 77 80 81 159 CONECT 80 79 160 CONECT 81 79 82 72 161 CONECT 82 81 162 CONECT 83 70 84 85 163 CONECT 84 83 164 CONECT 85 83 86 65 165 CONECT 86 85 166 CONECT 87 63 88 167 CONECT 88 87 60 168 CONECT 89 58 90 169 CONECT 90 89 91 9 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 7 CONECT 100 8 CONECT 101 9 CONECT 102 10 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 17 CONECT 107 18 CONECT 108 18 CONECT 109 19 CONECT 110 20 CONECT 111 23 CONECT 112 24 CONECT 113 25 CONECT 114 26 CONECT 115 27 CONECT 116 27 CONECT 117 30 CONECT 118 30 CONECT 119 32 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 39 CONECT 127 40 CONECT 128 41 CONECT 129 42 CONECT 130 43 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 53 CONECT 138 53 CONECT 139 54 CONECT 140 55 CONECT 141 58 CONECT 142 59 CONECT 143 59 CONECT 144 61 CONECT 145 62 CONECT 146 65 CONECT 147 67 CONECT 148 68 CONECT 149 68 CONECT 150 69 CONECT 151 70 CONECT 152 72 CONECT 153 74 CONECT 154 75 CONECT 155 75 CONECT 156 76 CONECT 157 77 CONECT 158 78 CONECT 159 79 CONECT 160 80 CONECT 161 81 CONECT 162 82 CONECT 163 83 CONECT 164 84 CONECT 165 85 CONECT 166 86 CONECT 167 87 CONECT 168 88 CONECT 169 89 MASTER 0 0 0 0 0 0 0 0 169 0 352 0 END SMILES for NP0004266 (Mannopeptimycin α)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@]([H])(O[C@]([H])(OC3=C([H])C([H])=C(C([H])=C3[H])C([H])([H])[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C3=O)[C@@]([H])(O[H])[C@@]3([H])N([H])C(=NC3([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]3([H])N(C(=NC3([H])[H])N([H])[H])[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])([H])O[H])[C@]([H])(C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004266 (Mannopeptimycin α)InChI=1S/C54H78N12O25/c1-19(21-5-3-2-4-6-21)31-47(84)60-23(11-20-7-9-22(10-8-20)87-51-43(81)40(78)44(29(18-70)90-51)91-52-42(80)39(77)37(75)28(17-69)89-52)46(83)64-32(34(72)24-12-58-53(55)62-24)49(86)65-33(48(85)61-25(15-67)45(82)57-14-30(71)63-31)35(73)26-13-59-54(56)66(26)50-41(79)38(76)36(74)27(16-68)88-50/h2-10,19,23-29,31-44,50-52,67-70,72-81H,11-18H2,1H3,(H2,56,59)(H,57,82)(H,60,84)(H,61,85)(H,63,71)(H,64,83)(H,65,86)(H3,55,58,62)/t19-,23+,24-,25-,26-,27+,28+,29+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,50-,51-,52+/m0/s1 3D Structure for NP0004266 (Mannopeptimycin α) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C54H78N12O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1295.2770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1294.52011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,12R,15S)-6-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-12-[(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,12R,15S)-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-9-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-12-[(4-{[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}phenyl)methyl]-3-(hydroxymethyl)-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]([C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](CC2=CC=C(O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)C=C2)NC1=O)[C@@H](O)[C@@H]1CN=C(N)N1)[C@@H](O)[C@@H]1CN=C(N)N1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H78N12O25/c1-19(21-5-3-2-4-6-21)31-47(84)60-23(11-20-7-9-22(10-8-20)87-51-43(81)40(78)44(29(18-70)90-51)91-52-42(80)39(77)37(75)28(17-69)89-52)46(83)64-32(34(72)24-12-58-53(55)62-24)49(86)65-33(48(85)61-25(15-67)45(82)57-14-30(71)63-31)35(73)26-13-59-54(56)66(26)50-41(79)38(76)36(74)27(16-68)88-50/h2-10,19,23-29,31-44,50-52,67-70,72-81H,11-18H2,1H3,(H2,56,59)(H,57,82)(H,60,84)(H,61,85)(H,63,71)(H,64,83)(H,65,86)(H3,55,58,62)/t19-,23+,24-,25-,26-,27+,28+,29+,31-,32?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,50-,51-,52+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NDAFEWFOUCZEQM-OXQAXKPASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008620 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78439700 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585504 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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