Showing NP-Card for Pseudomycin-C' (NP0022583)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:45:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022583 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pseudomycin-C' | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pseudomycin-C' is found in Pseudomonas syringae. It was first documented in 1994 (PMID: 7957970). Based on a literature review very few articles have been published on 2-[(9E)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-(2-chloro-1-hydroxyethyl)-27-[(1,3-dihydroxyhexadecylidene)amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-12-(1-hydroxyethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022583 (Pseudomycin-C')
Mrv1652307042108093D
176176 0 0 0 0 999 V2000
-8.2756 -5.2993 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2264 -5.1273 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 -4.8357 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -4.6903 -1.7018 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -3.6717 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0392 -4.0397 -3.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -2.2295 -2.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2145 -1.4858 -3.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4966 -1.5630 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -2.0276 -4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 -1.7340 -1.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 -0.7949 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -1.2468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2357 0.6315 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9263 1.4305 -1.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4361 1.3862 -1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1080 2.1403 -2.4025 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.8133 0.8230 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 1.6868 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 1.1992 1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 3.1544 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3726 3.5516 2.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6326 2.8183 2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9563 3.0980 3.9212 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2116 4.5773 4.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5282 4.7585 5.5167 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2058 3.9118 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 3.9840 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 3.6038 -0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 4.4482 1.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1915 5.9634 1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4578 6.4849 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 6.2398 2.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 7.2352 3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 4.1715 1.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 3.3248 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 3.6115 2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 2.0910 2.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8658 2.3467 4.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4401 1.0869 4.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6133 0.6945 3.8621 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3550 0.9574 2.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 0.1960 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -1.0551 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.8539 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1351 0.2932 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 0.6178 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 1.3926 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.0416 -0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6619 -0.0128 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9555 1.2523 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.5783 0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0179 -0.7291 1.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3098 -1.2170 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1896 -0.3856 -0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7598 0.2346 -1.3106 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7655 1.0123 -2.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9163 0.3463 -2.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9063 -0.3868 -1.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5590 0.3765 -0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2885 1.5767 -1.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9560 2.3809 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9760 1.5799 0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0831 1.0892 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.6012 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0628 -0.5240 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -1.8401 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -2.6459 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.3455 -1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7935 -3.0204 -2.9576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 -2.0415 -3.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -4.1374 -3.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0584 -4.9507 -4.7332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -3.1393 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -4.4473 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -5.2688 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -5.0695 -0.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2850 -6.5337 -1.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6825 -7.0800 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4617 -7.3200 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 -8.2945 -0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -6.9713 -2.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -5.1573 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 -4.7124 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 -4.0657 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1815 -5.8852 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4110 -5.8926 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 -4.3245 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1373 -5.2521 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 -5.4629 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -2.1082 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 -0.4225 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5042 -0.8139 -5.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7012 -2.5854 -4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3284 -1.3399 -3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9929 -1.6037 -5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4801 -2.1829 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 1.0929 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 2.4418 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7601 0.9092 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7353 1.8279 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7631 0.3371 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4585 2.1237 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1915 3.1528 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 0.2215 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 3.3763 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6073 4.6272 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 3.2288 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4703 1.7074 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 3.0589 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8425 2.5560 4.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0913 2.7636 4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 4.9211 3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 5.2064 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 4.1521 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5252 5.7438 5.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 4.5237 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 4.0295 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 6.2969 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 6.4246 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 8.2372 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 4.6687 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 1.9258 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 2.5698 4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 3.2331 4.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 0.2756 4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 1.2406 5.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 1.4247 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 0.2680 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 0.6489 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 1.9216 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -0.3516 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -1.0150 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 0.5506 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.6718 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 1.6963 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -1.6237 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2111 -0.0004 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 -1.3456 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2269 0.3058 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9443 -1.6571 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 -2.1796 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 0.4146 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -1.0010 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9673 1.0525 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1926 -0.4286 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2332 1.5628 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0994 1.9284 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 -0.4434 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 1.0357 -3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6100 -1.4104 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.3063 -0.3345 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8928 0.6726 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5387 2.2416 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0251 1.1904 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4487 3.2622 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1875 2.7621 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4098 2.2838 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 0.7310 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7345 0.2921 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4644 1.9699 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9435 0.7387 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 1.5049 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.3991 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 -1.4246 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -3.2822 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -2.1508 -4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -4.9003 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -3.7066 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -2.5923 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -4.5621 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -6.5175 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -8.0724 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 -6.5617 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -5.6584 1.1918 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 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
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7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 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
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 27 1 0 0 0 0
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28 29 2 0 0 0 0
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32 33 2 0 0 0 0
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45 65 1 0 0 0 0
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66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
69 74 1 0 0 0 0
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78 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
77 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 1 0 0 0
8 92 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 0 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 6 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
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49133 1 0 0 0 0
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50135 1 1 0 0 0
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52138 1 0 0 0 0
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53140 1 0 0 0 0
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54142 1 0 0 0 0
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59152 1 0 0 0 0
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60154 1 0 0 0 0
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62157 1 0 0 0 0
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64161 1 0 0 0 0
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65165 1 0 0 0 0
69166 1 6 0 0 0
70167 1 6 0 0 0
71168 1 0 0 0 0
72169 1 0 0 0 0
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74171 1 0 0 0 0
77172 1 6 0 0 0
78173 1 6 0 0 0
79174 1 0 0 0 0
82175 1 0 0 0 0
83176 1 0 0 0 0
M END
3D MOL for NP0022583 (Pseudomycin-C')
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
-8.2756 -5.2993 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2264 -5.1273 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 -4.8357 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -4.6903 -1.7018 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -3.6717 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0392 -4.0397 -3.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -2.2295 -2.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2145 -1.4858 -3.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4966 -1.5630 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -2.0276 -4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 -1.7340 -1.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 -0.7949 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -1.2468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2357 0.6315 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9263 1.4305 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4361 1.3862 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1080 2.1403 -2.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8133 0.8230 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 1.6868 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 1.1992 1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 3.1544 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3726 3.5516 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 2.8183 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 3.0980 3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2116 4.5773 4.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5282 4.7585 5.5167 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 3.9118 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 3.9840 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0735 4.4482 1.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.4578 6.4849 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 6.2398 2.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0730 3.3248 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 3.6115 2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.5124 -1.0551 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.8539 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1351 0.2932 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 0.6178 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 1.3926 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.0416 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 -0.0128 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9555 1.2523 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.5783 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 -0.7291 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3098 -1.2170 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1896 -0.3856 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7598 0.2346 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7655 1.0123 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9163 0.3463 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9063 -0.3868 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5590 0.3765 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2885 1.5767 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9560 2.3809 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9760 1.5799 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0831 1.0892 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.6012 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -0.5240 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1149 2.5698 4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 3.2331 4.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8982 0.6489 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 1.9216 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -0.3516 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0092 0.5506 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6243 1.6963 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -1.6237 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2111 -0.0004 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 -1.3456 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2269 0.3058 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9443 -1.6571 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 -2.1796 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 0.4146 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -1.0010 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9673 1.0525 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1926 -0.4286 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2332 1.5628 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0994 1.9284 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 -0.4434 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 1.0357 -3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.8053 -0.5477 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3063 -0.3345 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8928 0.6726 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5387 2.2416 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0251 1.1904 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4487 3.2622 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1875 2.7621 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4098 2.2838 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.7345 0.2921 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
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30 31 1 0
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32 34 1 0
30 35 1 0
35 36 1 0
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38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
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50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
45 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
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72 73 1 0
69 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
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83 84 1 0
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84 3 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
4 90 1 0
7 91 1 1
8 92 1 1
9 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
11 97 1 0
14 98 1 1
15 99 1 0
15100 1 0
16101 1 0
16102 1 0
17103 1 0
17104 1 0
18105 1 0
21106 1 6
22107 1 0
22108 1 0
23109 1 0
23110 1 0
24111 1 0
24112 1 0
25113 1 0
25114 1 0
26115 1 0
26116 1 0
27117 1 0
30118 1 1
31119 1 0
31120 1 0
34121 1 0
35122 1 0
38123 1 6
39124 1 0
39125 1 0
40126 1 0
40127 1 0
41128 1 0
41129 1 0
42130 1 0
45131 1 1
46132 1 0
49133 1 0
49134 1 0
50135 1 1
51136 1 0
52137 1 0
52138 1 0
53139 1 0
53140 1 0
54141 1 0
54142 1 0
55143 1 0
55144 1 0
56145 1 0
56146 1 0
57147 1 0
57148 1 0
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58150 1 0
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60153 1 0
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61155 1 0
61156 1 0
62157 1 0
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63159 1 0
63160 1 0
64161 1 0
64162 1 0
64163 1 0
65164 1 0
65165 1 0
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70167 1 6
71168 1 0
72169 1 0
72170 1 0
74171 1 0
77172 1 6
78173 1 6
79174 1 0
82175 1 0
83176 1 0
M END
3D SDF for NP0022583 (Pseudomycin-C')
Mrv1652307042108093D
176176 0 0 0 0 999 V2000
-8.2756 -5.2993 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2264 -5.1273 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 -4.8357 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0392 -4.0397 -3.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -2.2295 -2.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2145 -1.4858 -3.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4966 -1.5630 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -2.0276 -4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 -1.7340 -1.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 -0.7949 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -1.2468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2357 0.6315 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9263 1.4305 -1.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4361 1.3862 -1.3473 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1080 2.1403 -2.4025 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.8133 0.8230 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 1.6868 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 1.1992 1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 3.1544 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3726 3.5516 2.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6326 2.8183 2.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9563 3.0980 3.9212 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2116 4.5773 4.1137 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5282 4.7585 5.5167 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2058 3.9118 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 3.9840 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 3.6038 -0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 4.4482 1.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1915 5.9634 1.3771 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4578 6.4849 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 6.2398 2.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 7.2352 3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 4.1715 1.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 3.3248 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 3.6115 2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 2.0910 2.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8658 2.3467 4.0243 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4401 1.0869 4.6103 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6133 0.6945 3.8621 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3550 0.9574 2.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 0.1960 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -1.0551 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.8539 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1351 0.2932 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 0.6178 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 1.3926 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.0416 -0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6619 -0.0128 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9555 1.2523 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.5783 0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0179 -0.7291 1.2883 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3098 -1.2170 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1896 -0.3856 -0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7598 0.2346 -1.3106 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7655 1.0123 -2.0872 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9163 0.3463 -2.6940 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9063 -0.3868 -1.8846 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5590 0.3765 -0.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2885 1.5767 -1.3525 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9560 2.3809 -0.2479 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9760 1.5799 0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0831 1.0892 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.6012 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0628 -0.5240 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -1.8401 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -2.6459 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.3455 -1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7935 -3.0204 -2.9576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 -2.0415 -3.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -4.1374 -3.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0584 -4.9507 -4.7332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -3.1393 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -4.4473 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -5.2688 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -5.0695 -0.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.6825 -7.0800 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8361 -4.7124 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 -4.0657 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1815 -5.8852 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1373 -5.2521 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6211 -5.4629 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -2.1082 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0229 -0.4225 -3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5042 -0.8139 -5.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4801 -2.1829 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7172 1.0929 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5360 2.4418 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7601 0.9092 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7353 1.8279 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7631 0.3371 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4585 2.1237 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1915 3.1528 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2452 0.2215 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2222 3.3763 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6073 4.6272 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4941 3.2288 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4703 1.7074 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4806 3.0589 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8425 2.5560 4.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0913 2.7636 4.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0578 4.9211 3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3438 5.2064 3.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9620 4.1521 6.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5252 5.7438 5.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5866 4.5237 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 4.0295 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2435 6.2969 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 6.4246 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9533 8.2372 3.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1705 4.6687 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 1.9258 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 2.5698 4.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4801 3.2331 4.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 0.2756 4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6999 1.2406 5.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3248 1.4247 3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3549 0.2680 2.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 0.6489 3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 1.9216 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -0.3516 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4075 -1.0150 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 0.5506 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3868 -0.6718 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6243 1.6963 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6285 -1.6237 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2111 -0.0004 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6740 -1.3456 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2269 0.3058 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9443 -1.6571 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1250 -2.1796 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6165 0.4146 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -1.0010 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9673 1.0525 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1926 -0.4286 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2332 1.5628 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0994 1.9284 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4985 -0.4434 -3.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 1.0357 -3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6100 -1.4104 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8053 -0.5477 -2.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3063 -0.3345 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8928 0.6726 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5387 2.2416 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0251 1.1904 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4487 3.2622 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1875 2.7621 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4098 2.2838 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 0.7310 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7345 0.2921 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4644 1.9699 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9435 0.7387 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4421 1.5049 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1610 0.3991 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 -1.4246 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8291 -3.2822 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5070 -2.1508 -4.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8773 -4.9003 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -3.7066 -3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -2.5923 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 -4.5621 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -6.5175 -1.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -8.0724 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 -6.5617 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -5.6584 1.1918 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 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 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
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 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
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
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40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 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
47 49 1 0 0 0 0
49 50 1 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
45 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
69 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
77 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 1 0 0 0
8 92 1 1 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
14 98 1 1 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
21106 1 6 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
24111 1 0 0 0 0
24112 1 0 0 0 0
25113 1 0 0 0 0
25114 1 0 0 0 0
26115 1 0 0 0 0
26116 1 0 0 0 0
27117 1 0 0 0 0
30118 1 1 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 6 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
40126 1 0 0 0 0
40127 1 0 0 0 0
41128 1 0 0 0 0
41129 1 0 0 0 0
42130 1 0 0 0 0
45131 1 1 0 0 0
46132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 1 0 0 0
51136 1 0 0 0 0
52137 1 0 0 0 0
52138 1 0 0 0 0
53139 1 0 0 0 0
53140 1 0 0 0 0
54141 1 0 0 0 0
54142 1 0 0 0 0
55143 1 0 0 0 0
55144 1 0 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 0 0 0 0
59152 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
62157 1 0 0 0 0
62158 1 0 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
64161 1 0 0 0 0
64162 1 0 0 0 0
64163 1 0 0 0 0
65164 1 0 0 0 0
65165 1 0 0 0 0
69166 1 6 0 0 0
70167 1 6 0 0 0
71168 1 0 0 0 0
72169 1 0 0 0 0
72170 1 0 0 0 0
74171 1 0 0 0 0
77172 1 6 0 0 0
78173 1 6 0 0 0
79174 1 0 0 0 0
82175 1 0 0 0 0
83176 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022583
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+/t29-,30+,32+,33-,34-,35-,36-,37-,40+,41+,42+,43+/m0/s1
> <INCHI_KEY>
KZSKIDBMTSZKLE-RHZRYSSHSA-N
> <FORMULA>
C53H91ClN12O19
> <MOLECULAR_WEIGHT>
1235.83
> <EXACT_MASS>
1234.6211965
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
127.2656365782773
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(3R,6R,9E,12R,15S,18R,21S,24S,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[(3R)-3-hydroxyhexadecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-3.05
> <JCHEM_LOGP>
-10.079176921013925
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.7829015672024098
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05346765497098
> <JCHEM_PKA_STRONGEST_BASIC>
10.322279827531107
> <JCHEM_POLAR_SURFACE_AREA>
521.78
> <JCHEM_REFRACTIVITY>
301.79380000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(3R,6R,9E,12R,15S,18R,21S,24S,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[(3R)-3-hydroxyhexadecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022583 (Pseudomycin-C')
RDKit 3D
176176 0 0 0 0 0 0 0 0999 V2000
-8.2756 -5.2993 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2264 -5.1273 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0230 -4.8357 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -4.6903 -1.7018 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -3.6717 -2.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0392 -4.0397 -3.6161 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -2.2295 -2.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2145 -1.4858 -3.5016 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4966 -1.5630 -4.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -2.0276 -4.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5479 -1.7340 -1.4625 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6560 -0.7949 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1956 -1.2468 0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2357 0.6315 -0.4399 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9263 1.4305 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4361 1.3862 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1080 2.1403 -2.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8133 0.8230 -0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 1.6868 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1098 1.1992 1.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2140 3.1544 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3726 3.5516 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6326 2.8183 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9563 3.0980 3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2116 4.5773 4.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5282 4.7585 5.5167 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 3.9118 -0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8388 3.9840 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0905 3.6038 -0.9464 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 4.4482 1.2287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1915 5.9634 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 6.4849 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2205 6.2398 2.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0777 7.2352 3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 4.1715 1.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 3.3248 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2681 3.6115 2.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5226 2.0910 2.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8658 2.3467 4.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 1.0869 4.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6133 0.6945 3.8621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 0.9574 2.4960 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 0.1960 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5124 -1.0551 1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8713 0.8539 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1351 0.2932 -0.4054 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 0.6178 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2882 1.3926 1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.0416 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6619 -0.0128 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9555 1.2523 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9537 -0.5783 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 -0.7291 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3098 -1.2170 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1896 -0.3856 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7598 0.2346 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7655 1.0123 -2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9163 0.3463 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9063 -0.3868 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5590 0.3765 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2885 1.5767 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9560 2.3809 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9760 1.5799 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0831 1.0892 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 0.6012 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -0.5240 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1957 -1.8401 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -2.6459 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.3455 -1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7935 -3.0204 -2.9576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4300 -2.0415 -3.9312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -4.1374 -3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -4.9507 -4.7332 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -3.1393 -0.4773 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3256 -4.4473 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -5.2688 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6274 -5.0695 -0.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2850 -6.5337 -1.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6825 -7.0800 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4617 -7.3200 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 -8.2945 -0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -6.9713 -2.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5263 -5.1573 0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8361 -4.7124 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0557 -4.0657 1.6431 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1815 -5.8852 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4110 -5.8926 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 -4.3245 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6243 1.6963 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.2269 0.3058 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.6165 0.4146 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2332 1.5628 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.8928 0.6726 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5387 2.2416 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0251 1.1904 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4487 3.2622 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1875 2.7621 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4098 2.2838 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5127 0.7310 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
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83176 1 0
M END
PDB for NP0022583 (Pseudomycin-C')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 -8.276 -5.299 1.773 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.226 -5.127 0.282 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.023 -4.836 -0.290 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.077 -4.690 -1.702 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.512 -3.672 -2.502 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.039 -4.040 -3.616 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.418 -2.229 -2.173 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.215 -1.486 -3.502 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.497 -1.563 -4.285 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.116 -2.028 -4.177 0.00 0.00 O+0 HETATM 11 N UNK 0 -7.548 -1.734 -1.462 0.00 0.00 N+0 HETATM 12 C UNK 0 -7.656 -0.795 -0.435 0.00 0.00 C+0 HETATM 13 O UNK 0 -8.196 -1.247 0.656 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.236 0.632 -0.440 0.00 0.00 C+0 HETATM 15 C UNK 0 -7.926 1.431 -1.554 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.436 1.386 -1.347 0.00 0.00 C+0 HETATM 17 N UNK 0 -10.108 2.140 -2.402 0.00 0.00 N+0 HETATM 18 N UNK 0 -5.813 0.823 -0.411 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.057 1.687 0.404 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.110 1.199 1.129 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.214 3.154 0.542 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.373 3.552 2.014 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.633 2.818 2.498 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.956 3.098 3.921 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.212 4.577 4.114 0.00 0.00 C+0 HETATM 26 N UNK 0 -7.528 4.758 5.517 0.00 0.00 N+0 HETATM 27 N UNK 0 -4.206 3.912 -0.147 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.839 3.984 0.037 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.091 3.604 -0.946 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.074 4.448 1.229 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.192 5.963 1.377 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.458 6.485 2.551 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.221 6.240 2.666 0.00 0.00 O+0 HETATM 34 O UNK 0 -2.078 7.235 3.537 0.00 0.00 O+0 HETATM 35 N UNK 0 -0.658 4.172 1.112 0.00 0.00 N+0 HETATM 36 C UNK 0 0.073 3.325 1.965 0.00 0.00 C+0 HETATM 37 O UNK 0 1.268 3.611 2.234 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.523 2.091 2.565 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.866 2.347 4.024 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.440 1.087 4.610 0.00 0.00 C+0 HETATM 41 N UNK 0 -2.613 0.695 3.862 0.00 0.00 N+0 HETATM 42 N UNK 0 0.355 0.957 2.496 0.00 0.00 N+0 HETATM 43 C UNK 0 0.565 0.196 1.336 0.00 0.00 C+0 HETATM 44 O UNK 0 0.512 -1.055 1.329 0.00 0.00 O+0 HETATM 45 C UNK 0 0.871 0.854 -0.001 0.00 0.00 C+0 HETATM 46 N UNK 0 2.135 0.293 -0.405 0.00 0.00 N+0 HETATM 47 C UNK 0 3.329 0.618 0.272 0.00 0.00 C+0 HETATM 48 O UNK 0 3.288 1.393 1.250 0.00 0.00 O+0 HETATM 49 C UNK 0 4.641 0.042 -0.160 0.00 0.00 C+0 HETATM 50 C UNK 0 5.662 -0.013 0.916 0.00 0.00 C+0 HETATM 51 O UNK 0 5.955 1.252 1.439 0.00 0.00 O+0 HETATM 52 C UNK 0 6.954 -0.578 0.274 0.00 0.00 C+0 HETATM 53 C UNK 0 8.018 -0.729 1.288 0.00 0.00 C+0 HETATM 54 C UNK 0 9.310 -1.217 0.769 0.00 0.00 C+0 HETATM 55 C UNK 0 10.190 -0.386 -0.054 0.00 0.00 C+0 HETATM 56 C UNK 0 9.760 0.235 -1.311 0.00 0.00 C+0 HETATM 57 C UNK 0 10.765 1.012 -2.087 0.00 0.00 C+0 HETATM 58 C UNK 0 11.916 0.346 -2.694 0.00 0.00 C+0 HETATM 59 C UNK 0 12.906 -0.387 -1.885 0.00 0.00 C+0 HETATM 60 C UNK 0 13.559 0.377 -0.778 0.00 0.00 C+0 HETATM 61 C UNK 0 14.289 1.577 -1.353 0.00 0.00 C+0 HETATM 62 C UNK 0 14.956 2.381 -0.248 0.00 0.00 C+0 HETATM 63 C UNK 0 15.976 1.580 0.529 0.00 0.00 C+0 HETATM 64 C UNK 0 17.083 1.089 -0.409 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.216 0.601 -0.992 0.00 0.00 C+0 HETATM 66 O UNK 0 0.063 -0.524 -1.768 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.196 -1.840 -1.569 0.00 0.00 C+0 HETATM 68 O UNK 0 0.758 -2.646 -1.323 0.00 0.00 O+0 HETATM 69 C UNK 0 -1.610 -2.345 -1.643 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.794 -3.020 -2.958 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.430 -2.042 -3.931 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.805 -4.137 -3.148 0.00 0.00 C+0 HETATM 73 Cl UNK 0 -1.058 -4.951 -4.733 0.00 0.00 Cl+0 HETATM 74 N UNK 0 -1.916 -3.139 -0.477 0.00 0.00 N+0 HETATM 75 C UNK 0 -2.326 -4.447 -0.331 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.520 -5.269 0.244 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.627 -5.069 -0.759 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.285 -6.534 -1.097 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.683 -7.080 0.056 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.462 -7.320 -1.472 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.852 -8.294 -0.797 0.00 0.00 O+0 HETATM 82 O UNK 0 -5.168 -6.971 -2.618 0.00 0.00 O+0 HETATM 83 N UNK 0 -4.526 -5.157 0.374 0.00 0.00 N+0 HETATM 84 C UNK 0 -5.836 -4.712 0.542 0.00 0.00 C+0 HETATM 85 O UNK 0 -6.056 -4.066 1.643 0.00 0.00 O+0 HETATM 86 H UNK 0 -9.181 -5.885 2.038 0.00 0.00 H+0 HETATM 87 H UNK 0 -7.411 -5.893 2.139 0.00 0.00 H+0 HETATM 88 H UNK 0 -8.370 -4.324 2.282 0.00 0.00 H+0 HETATM 89 H UNK 0 -9.137 -5.252 -0.274 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.621 -5.463 -2.209 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.447 -2.108 -1.645 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.023 -0.423 -3.259 0.00 0.00 H+0 HETATM 93 H UNK 0 -7.504 -0.814 -5.109 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.701 -2.585 -4.671 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.328 -1.340 -3.578 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.993 -1.604 -5.058 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.480 -2.183 -1.779 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.717 1.093 0.492 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.536 2.442 -1.647 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.760 0.909 -2.509 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.735 1.828 -0.379 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.763 0.337 -1.349 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.459 2.124 -3.218 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.191 3.153 -2.144 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.245 0.222 -1.088 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.222 3.376 0.116 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.607 4.627 2.054 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.494 3.229 2.564 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.470 1.707 2.402 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.481 3.059 1.827 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.843 2.556 4.280 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.091 2.764 4.547 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.058 4.921 3.470 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.344 5.206 3.852 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.962 4.152 6.131 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.525 5.744 5.786 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.587 4.524 -0.961 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.397 4.029 2.173 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.244 6.297 1.459 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.791 6.425 0.438 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.953 8.237 3.628 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.171 4.669 0.301 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.494 1.926 2.014 0.00 0.00 H+0 HETATM 124 H UNK 0 0.115 2.570 4.531 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.480 3.233 4.197 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.693 0.276 4.509 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.700 1.241 5.702 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.325 1.425 3.813 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.355 0.268 2.952 0.00 0.00 H+0 HETATM 130 H UNK 0 0.898 0.649 3.377 0.00 0.00 H+0 HETATM 131 H UNK 0 0.997 1.922 0.179 0.00 0.00 H+0 HETATM 132 H UNK 0 2.175 -0.352 -1.212 0.00 0.00 H+0 HETATM 133 H UNK 0 4.407 -1.015 -0.461 0.00 0.00 H+0 HETATM 134 H UNK 0 5.009 0.551 -1.057 0.00 0.00 H+0 HETATM 135 H UNK 0 5.387 -0.672 1.742 0.00 0.00 H+0 HETATM 136 H UNK 0 6.624 1.696 0.860 0.00 0.00 H+0 HETATM 137 H UNK 0 6.628 -1.624 -0.056 0.00 0.00 H+0 HETATM 138 H UNK 0 7.211 -0.000 -0.592 0.00 0.00 H+0 HETATM 139 H UNK 0 7.674 -1.346 2.175 0.00 0.00 H+0 HETATM 140 H UNK 0 8.227 0.306 1.736 0.00 0.00 H+0 HETATM 141 H UNK 0 9.944 -1.657 1.629 0.00 0.00 H+0 HETATM 142 H UNK 0 9.125 -2.180 0.153 0.00 0.00 H+0 HETATM 143 H UNK 0 10.617 0.415 0.663 0.00 0.00 H+0 HETATM 144 H UNK 0 11.105 -1.001 -0.254 0.00 0.00 H+0 HETATM 145 H UNK 0 8.967 1.052 -1.045 0.00 0.00 H+0 HETATM 146 H UNK 0 9.193 -0.429 -1.987 0.00 0.00 H+0 HETATM 147 H UNK 0 10.233 1.563 -2.946 0.00 0.00 H+0 HETATM 148 H UNK 0 11.099 1.928 -1.460 0.00 0.00 H+0 HETATM 149 H UNK 0 11.498 -0.443 -3.428 0.00 0.00 H+0 HETATM 150 H UNK 0 12.435 1.036 -3.455 0.00 0.00 H+0 HETATM 151 H UNK 0 12.610 -1.410 -1.687 0.00 0.00 H+0 HETATM 152 H UNK 0 13.805 -0.548 -2.630 0.00 0.00 H+0 HETATM 153 H UNK 0 14.306 -0.335 -0.314 0.00 0.00 H+0 HETATM 154 H UNK 0 12.893 0.673 0.046 0.00 0.00 H+0 HETATM 155 H UNK 0 13.539 2.242 -1.811 0.00 0.00 H+0 HETATM 156 H UNK 0 15.025 1.190 -2.072 0.00 0.00 H+0 HETATM 157 H UNK 0 15.449 3.262 -0.695 0.00 0.00 H+0 HETATM 158 H UNK 0 14.188 2.762 0.447 0.00 0.00 H+0 HETATM 159 H UNK 0 16.410 2.284 1.271 0.00 0.00 H+0 HETATM 160 H UNK 0 15.513 0.731 1.056 0.00 0.00 H+0 HETATM 161 H UNK 0 16.735 0.292 -1.071 0.00 0.00 H+0 HETATM 162 H UNK 0 17.464 1.970 -1.012 0.00 0.00 H+0 HETATM 163 H UNK 0 17.944 0.739 0.192 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.442 1.505 -1.619 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.161 0.399 -0.432 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.272 -1.425 -1.679 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.829 -3.282 -3.228 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.507 -2.151 -4.229 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.877 -4.900 -2.378 0.00 0.00 H+0 HETATM 170 H UNK 0 0.236 -3.707 -3.246 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.782 -2.592 0.446 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.998 -4.562 -1.629 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.549 -6.518 -1.895 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.776 -8.072 0.050 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.732 -6.562 -3.441 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.009 -5.658 1.192 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 84 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 91 CONECT 8 7 9 10 92 CONECT 9 8 93 94 95 CONECT 10 8 96 CONECT 11 7 12 97 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 18 98 CONECT 15 14 16 99 100 CONECT 16 15 17 101 102 CONECT 17 16 103 104 CONECT 18 14 19 105 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 106 CONECT 22 21 23 107 108 CONECT 23 22 24 109 110 CONECT 24 23 25 111 112 CONECT 25 24 26 113 114 CONECT 26 25 115 116 CONECT 27 21 28 117 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 118 CONECT 31 30 32 119 120 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 121 CONECT 35 30 36 122 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 123 CONECT 39 38 40 124 125 CONECT 40 39 41 126 127 CONECT 41 40 128 129 CONECT 42 38 43 130 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 65 131 CONECT 46 45 47 132 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 133 134 CONECT 50 49 51 52 135 CONECT 51 50 136 CONECT 52 50 53 137 138 CONECT 53 52 54 139 140 CONECT 54 53 55 141 142 CONECT 55 54 56 143 144 CONECT 56 55 57 145 146 CONECT 57 56 58 147 148 CONECT 58 57 59 149 150 CONECT 59 58 60 151 152 CONECT 60 59 61 153 154 CONECT 61 60 62 155 156 CONECT 62 61 63 157 158 CONECT 63 62 64 159 160 CONECT 64 63 161 162 163 CONECT 65 45 66 164 165 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 74 166 CONECT 70 69 71 72 167 CONECT 71 70 168 CONECT 72 70 73 169 170 CONECT 73 72 CONECT 74 69 75 171 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 83 172 CONECT 78 77 79 80 173 CONECT 79 78 174 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 175 CONECT 83 77 84 176 CONECT 84 83 85 3 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 8 CONECT 93 9 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 11 CONECT 98 14 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 21 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 24 CONECT 113 25 CONECT 114 25 CONECT 115 26 CONECT 116 26 CONECT 117 27 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 34 CONECT 122 35 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 40 CONECT 127 40 CONECT 128 41 CONECT 129 41 CONECT 130 42 CONECT 131 45 CONECT 132 46 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 51 CONECT 137 52 CONECT 138 52 CONECT 139 53 CONECT 140 53 CONECT 141 54 CONECT 142 54 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 57 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 62 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 64 CONECT 162 64 CONECT 163 64 CONECT 164 65 CONECT 165 65 CONECT 166 69 CONECT 167 70 CONECT 168 71 CONECT 169 72 CONECT 170 72 CONECT 171 74 CONECT 172 77 CONECT 173 78 CONECT 174 79 CONECT 175 82 CONECT 176 83 MASTER 0 0 0 0 0 0 0 0 176 0 352 0 END SMILES for NP0022583 (Pseudomycin-C')[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@@]([H])(O[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H] INCHI for NP0022583 (Pseudomycin-C')InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+/t29-,30+,32+,33-,34-,35-,36-,37-,40+,41+,42+,43+/m0/s1 3D Structure for NP0022583 (Pseudomycin-C') | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H91ClN12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1235.8300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1234.62120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-[(3R,6R,9E,12R,15S,18R,21S,24S,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[(3R)-3-hydroxyhexadecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (R)-[(3R,6R,9E,12R,15S,18R,21S,24S,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1R)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[(3R)-3-hydroxyhexadecanamido]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O)CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)\C(NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O)C(C)O)=C/C)C(O)C(O)=O)C(O)CCl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H91ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-15-18-30(68)25-38(70)58-36-28-85-53(84)41(37(69)27-54)65-51(81)42(43(73)52(82)83)66-44(74)31(5-2)59-50(80)40(29(3)67)64-47(77)34(21-24-57)61-45(75)32(19-16-17-22-55)60-48(78)35(26-39(71)72)63-46(76)33(20-23-56)62-49(36)79/h5,29-30,32-37,40-43,67-69,73H,4,6-28,55-57H2,1-3H3,(H,58,70)(H,59,80)(H,60,78)(H,61,75)(H,62,79)(H,63,76)(H,64,77)(H,65,81)(H,66,74)(H,71,72)(H,82,83)/b31-5+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KZSKIDBMTSZKLE-RHZRYSSHSA-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 | NPA001529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444478 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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