Showing NP-Card for Streptocidin D (NP0003782)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:56:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003782 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Streptocidin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-15-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-28-oxo-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Streptocidin D is found in Streptomyces and Streptomyces sp. Tu 6071. Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-15-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-28-oxo-18-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,30H,31H,32H,32aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003782 (Streptocidin D)
Mrv1652307012117483D
181186 0 0 0 0 999 V2000
7.7569 3.3210 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 2.7939 -2.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4547 1.4088 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 3.0852 -1.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1327 2.6808 -0.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3586 3.2526 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 3.7180 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 3.1021 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 4.8298 -1.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3013 5.8055 -0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2634 6.5165 -1.6662 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1091 7.4775 -0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0537 8.1971 -1.6249 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 4.1989 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 3.9693 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.7186 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 4.8239 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7947 6.2885 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9771 6.8491 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 6.9257 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 4.4764 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 3.4801 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 2.6448 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 3.4079 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5337 4.6500 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0929 4.9483 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 5.7039 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 5.7419 3.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 5.0643 3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 4.8599 4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4310 4.1277 3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 3.6272 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3612 3.8187 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 4.5565 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.1879 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 0.8957 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -0.0293 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 0.6074 -1.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6028 0.3423 -2.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5296 1.5196 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6730 1.2741 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7321 2.2019 -3.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7031 0.2265 -3.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.3461 -1.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 -1.7082 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 -2.0778 -2.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -2.8553 -0.8454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2863 -3.0684 -0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6610 -4.2697 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -5.5139 -0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -4.1509 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 -2.8467 0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -3.2295 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -2.3421 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -4.5958 0.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4164 -5.6399 1.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9250 -7.0208 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -7.5934 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -8.8970 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -9.6740 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -9.1468 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -7.8486 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -4.5864 1.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -5.1565 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -5.9400 2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -5.0211 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5650 -6.0492 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6486 -7.4481 -0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2840 -8.3830 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -7.8713 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -3.6726 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -3.1539 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -2.5404 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -3.1569 -1.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -4.2608 -2.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2427 -5.2307 -1.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5977 -4.4589 -0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9945 -3.1253 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.9424 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -1.9756 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -0.5797 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7184 -0.1692 0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6914 -0.0573 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 1.1059 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.1924 4.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 0.1526 4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -1.0136 4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 -1.0796 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 0.3191 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 1.3274 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 1.0114 -1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6525 4.3504 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 2.6778 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 3.3392 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 3.5035 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 0.8632 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8508 1.4232 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 0.7703 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 2.7084 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 4.2172 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 3.3652 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 3.2983 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 5.3981 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 6.6455 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 5.4752 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 5.7603 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 7.0792 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 8.1301 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 6.8444 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 8.6241 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 8.9628 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 3.8658 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 4.5410 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 6.6576 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 6.1830 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 7.1327 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 7.7913 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 7.4269 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 6.0909 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 7.6623 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 5.0334 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 3.3749 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 5.5326 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 4.5533 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 6.1829 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 6.2440 4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3502 5.2610 5.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2698 3.9571 4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2552 3.0384 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3326 3.4275 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 2.2315 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.6274 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -0.5359 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 0.1482 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 2.3882 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 1.8595 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 3.0642 -3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6188 1.9902 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 0.1324 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -3.8375 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -3.2913 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8932 -2.2584 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 -5.8658 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 -6.1558 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -2.4792 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -4.7637 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -5.3278 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -5.6575 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -6.9935 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -9.3386 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -10.6838 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -9.7550 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -7.4476 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -4.0322 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 -5.2311 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -5.9500 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -5.9915 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8724 -7.5310 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -7.9688 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -8.4053 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.3899 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -8.7144 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -8.3547 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -7.0903 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -2.9868 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2011 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -3.9466 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -4.7534 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -5.7000 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -6.0699 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 -4.9204 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 -4.4371 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7127 -0.7679 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -1.0140 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2066 0.7141 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 1.9483 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 2.1068 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 0.2216 5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5136 -1.8004 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -2.0200 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 0.1354 1.1143 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 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
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
24 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
38 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
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55 63 1 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
81 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
34 26 1 0 0 0 0
62 57 1 0 0 0 0
78 74 1 0 0 0 0
88 83 1 0 0 0 0
34 29 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 6 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 1 0 0 0
6102 1 0 0 0 0
9103 1 6 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 0 0 0 0
13111 1 0 0 0 0
14112 1 0 0 0 0
17113 1 6 0 0 0
18114 1 1 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
19117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
24122 1 6 0 0 0
25123 1 0 0 0 0
25124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 0 0 0 0
30127 1 0 0 0 0
31128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 0 0 0 0
35131 1 0 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
44139 1 0 0 0 0
47140 1 6 0 0 0
48141 1 0 0 0 0
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50143 1 0 0 0 0
50144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 6 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 0 0 0 0
66155 1 1 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
69161 1 0 0 0 0
70162 1 0 0 0 0
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71165 1 0 0 0 0
74166 1 6 0 0 0
75167 1 0 0 0 0
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76169 1 0 0 0 0
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77171 1 0 0 0 0
77172 1 0 0 0 0
81173 1 6 0 0 0
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84176 1 0 0 0 0
85177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
88180 1 0 0 0 0
89181 1 0 0 0 0
M END
3D MOL for NP0003782 (Streptocidin D)
RDKit 3D
181186 0 0 0 0 0 0 0 0999 V2000
7.7569 3.3210 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 2.7939 -2.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4547 1.4088 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 3.0852 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 2.6808 -0.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3586 3.2526 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 3.7180 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 3.1021 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 4.8298 -1.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3013 5.8055 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 6.5165 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 7.4775 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0537 8.1971 -1.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 4.1989 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 3.9693 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.7186 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 4.8239 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7947 6.2885 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9771 6.8491 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 6.9257 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 4.4764 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 3.4801 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 2.6448 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 3.4079 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5337 4.6500 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 4.9483 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 5.7039 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 5.7419 3.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 5.0643 3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 4.8599 4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4310 4.1277 3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 3.6272 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3612 3.8187 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 4.5565 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.1879 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 0.8957 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -0.0293 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 0.6074 -1.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6028 0.3423 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 1.5196 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0542 -7.8486 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -4.5864 1.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -5.1565 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -5.9400 2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -5.0211 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5650 -6.0492 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -7.4481 -0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2840 -8.3830 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -7.8713 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -3.6726 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -3.1539 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -2.5404 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -3.1569 -1.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -4.2608 -2.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2427 -5.2307 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5977 -4.4589 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 -3.1253 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.9424 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -1.9756 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -0.5797 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7184 -0.1692 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6914 -0.0573 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 1.1059 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.1924 4.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 0.1526 4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -1.0136 4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 -1.0796 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 0.3191 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 1.3274 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 1.0114 -1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6525 4.3504 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 2.6778 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 3.3392 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 3.5035 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 0.8632 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8508 1.4232 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 0.7703 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 2.7084 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 4.2172 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 3.3652 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 3.2983 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 5.3981 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 6.6455 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 5.4752 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 5.7603 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 7.0792 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 8.1301 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 6.8444 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 8.6241 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 8.9628 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 3.8658 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 4.5410 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1400 6.1830 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 7.1327 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 7.7913 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 7.4269 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 6.0909 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 7.6623 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 5.0334 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 3.3749 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 5.5326 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 4.5533 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 6.1829 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 6.2440 4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3502 5.2610 5.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2698 3.9571 4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2552 3.0384 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3326 3.4275 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 2.2315 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.6274 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -0.5359 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 0.1482 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 2.3882 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 1.8595 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 3.0642 -3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6651 -6.1558 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -2.4792 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -4.7637 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -5.3278 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -5.6575 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -6.9935 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -9.3386 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -10.6838 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -9.7550 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -7.4476 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -4.0322 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 -5.2311 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -5.9500 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -5.9915 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8724 -7.5310 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -7.9688 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -8.4053 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.3899 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -8.7144 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -8.3547 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -7.0903 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -2.9868 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2011 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -3.9466 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -4.7534 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -5.7000 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -6.0699 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 -4.9204 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 -4.4371 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7127 -0.7679 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -1.0140 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2066 0.7141 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 1.9483 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 2.1068 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 0.2216 5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5136 -1.8004 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -2.0200 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 0.1354 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
17 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
24 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
38 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
55 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
66 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 2 0
84 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
81 89 1 0
89 90 1 0
90 91 2 0
90 5 1 0
34 26 1 0
62 57 1 0
78 74 1 0
88 83 1 0
34 29 1 0
1 92 1 0
1 93 1 0
1 94 1 0
2 95 1 6
3 96 1 0
3 97 1 0
3 98 1 0
4 99 1 0
4100 1 0
5101 1 1
6102 1 0
9103 1 6
10104 1 0
10105 1 0
11106 1 0
11107 1 0
12108 1 0
12109 1 0
13110 1 0
13111 1 0
14112 1 0
17113 1 6
18114 1 1
19115 1 0
19116 1 0
19117 1 0
20118 1 0
20119 1 0
20120 1 0
21121 1 0
24122 1 6
25123 1 0
25124 1 0
27125 1 0
28126 1 0
30127 1 0
31128 1 0
32129 1 0
33130 1 0
35131 1 0
38132 1 6
39133 1 0
39134 1 0
40135 1 0
40136 1 0
42137 1 0
42138 1 0
44139 1 0
47140 1 6
48141 1 0
48142 1 0
50143 1 0
50144 1 0
52145 1 0
55146 1 6
56147 1 0
56148 1 0
58149 1 0
59150 1 0
60151 1 0
61152 1 0
62153 1 0
63154 1 0
66155 1 1
67156 1 0
67157 1 0
68158 1 1
69159 1 0
69160 1 0
69161 1 0
70162 1 0
70163 1 0
70164 1 0
71165 1 0
74166 1 6
75167 1 0
75168 1 0
76169 1 0
76170 1 0
77171 1 0
77172 1 0
81173 1 6
82174 1 0
82175 1 0
84176 1 0
85177 1 0
86178 1 0
87179 1 0
88180 1 0
89181 1 0
M END
3D SDF for NP0003782 (Streptocidin D)
Mrv1652307012117483D
181186 0 0 0 0 999 V2000
7.7569 3.3210 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 2.7939 -2.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4547 1.4088 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 3.0852 -1.0584 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1327 2.6808 -0.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3586 3.2526 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 3.7180 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 3.1021 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 4.8298 -1.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3013 5.8055 -0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2634 6.5165 -1.6662 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1091 7.4775 -0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0537 8.1971 -1.6249 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5988 4.1989 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 3.9693 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.7186 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 4.8239 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7947 6.2885 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9771 6.8491 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 6.9257 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 4.4764 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 3.4801 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 2.6448 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 3.4079 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5337 4.6500 0.2702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0929 4.9483 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 5.7039 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 5.7419 3.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 5.0643 3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 4.8599 4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4310 4.1277 3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 3.6272 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3612 3.8187 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 4.5565 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.1879 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 0.8957 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -0.0293 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 0.6074 -1.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6028 0.3423 -2.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5296 1.5196 -2.3755 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6730 1.2741 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7321 2.2019 -3.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7031 0.2265 -3.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.3461 -1.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 -1.7082 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 -2.0778 -2.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -2.8553 -0.8454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2863 -3.0684 -0.8958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6610 -4.2697 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -5.5139 -0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -4.1509 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 -2.8467 0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -3.2295 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -2.3421 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -4.5958 0.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4164 -5.6399 1.4873 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9250 -7.0208 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 -7.5934 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8553 -8.8970 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 -9.6740 1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6013 -9.1468 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 -7.8486 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -4.5864 1.7674 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -5.1565 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 -5.9400 2.4919 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9022 -5.0211 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5650 -6.0492 -0.6095 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6486 -7.4481 -0.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2840 -8.3830 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -7.8713 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9527 -3.6726 -0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 -3.1539 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0336 -2.5404 -2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -3.1569 -1.4053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6590 -4.2608 -2.2649 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2427 -5.2307 -1.2725 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5977 -4.4589 -0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9945 -3.1253 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0879 -1.9424 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -1.9756 1.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -0.5797 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7184 -0.1692 0.6307 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6914 -0.0573 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 1.1059 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.1924 4.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7122 0.1526 4.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -1.0136 4.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 -1.0796 2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3322 0.3191 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7503 1.3274 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5593 1.0114 -1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6525 4.3504 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2749 2.6778 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 3.3392 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9905 3.5035 -3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 0.8632 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8508 1.4232 -3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 0.7703 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 2.7084 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6654 4.2172 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7443 3.3652 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9181 3.2983 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 5.3981 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6165 6.6455 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 5.4752 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 5.7603 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7507 7.0792 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4567 8.1301 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 6.8444 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 8.6241 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4460 8.9628 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 3.8658 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6554 4.5410 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8543 6.6576 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 6.1830 1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 7.1327 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 7.7913 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5031 7.4269 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4997 6.0909 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2307 7.6623 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2803 5.0334 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3006 3.3749 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 5.5326 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 4.5533 -0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 6.1829 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 6.2440 4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3502 5.2610 5.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2698 3.9571 4.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2552 3.0384 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3326 3.4275 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2928 2.2315 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 1.6274 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2093 -0.5359 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 0.1482 -3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9613 2.3882 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8893 1.8595 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6112 3.0642 -3.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6188 1.9902 -2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4020 0.1324 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3844 -3.8375 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 -3.2913 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8932 -2.2584 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5584 -5.8658 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6651 -6.1558 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0664 -2.4792 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -4.7637 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6625 -5.3278 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -5.6575 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -6.9935 3.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -9.3386 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -10.6838 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 -9.7550 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -7.4476 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -4.0322 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9473 -5.2311 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -5.9500 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 -5.9915 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8724 -7.5310 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4163 -7.9688 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 -8.4053 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0307 -9.3899 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -8.7144 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5445 -8.3547 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -7.0903 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2945 -2.9868 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -2.2011 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 -3.9466 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8104 -4.7534 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -5.7000 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -6.0699 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2773 -4.9204 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7043 -4.4371 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7127 -0.7679 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4436 -1.0140 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2066 0.7141 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 1.9483 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9032 2.1068 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7269 0.2216 5.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5136 -1.8004 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5134 -2.0200 2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 0.1354 1.1143 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 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
18 20 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
24 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
38 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
55 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 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
68 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
81 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
34 26 1 0 0 0 0
62 57 1 0 0 0 0
78 74 1 0 0 0 0
88 83 1 0 0 0 0
34 29 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 6 0 0 0
3 96 1 0 0 0 0
3 97 1 0 0 0 0
3 98 1 0 0 0 0
4 99 1 0 0 0 0
4100 1 0 0 0 0
5101 1 1 0 0 0
6102 1 0 0 0 0
9103 1 6 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 0 0 0 0
13111 1 0 0 0 0
14112 1 0 0 0 0
17113 1 6 0 0 0
18114 1 1 0 0 0
19115 1 0 0 0 0
19116 1 0 0 0 0
19117 1 0 0 0 0
20118 1 0 0 0 0
20119 1 0 0 0 0
20120 1 0 0 0 0
21121 1 0 0 0 0
24122 1 6 0 0 0
25123 1 0 0 0 0
25124 1 0 0 0 0
27125 1 0 0 0 0
28126 1 0 0 0 0
30127 1 0 0 0 0
31128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 0 0 0 0
35131 1 0 0 0 0
38132 1 6 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
40136 1 0 0 0 0
42137 1 0 0 0 0
42138 1 0 0 0 0
44139 1 0 0 0 0
47140 1 6 0 0 0
48141 1 0 0 0 0
48142 1 0 0 0 0
50143 1 0 0 0 0
50144 1 0 0 0 0
52145 1 0 0 0 0
55146 1 6 0 0 0
56147 1 0 0 0 0
56148 1 0 0 0 0
58149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
62153 1 0 0 0 0
63154 1 0 0 0 0
66155 1 1 0 0 0
67156 1 0 0 0 0
67157 1 0 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
69160 1 0 0 0 0
69161 1 0 0 0 0
70162 1 0 0 0 0
70163 1 0 0 0 0
70164 1 0 0 0 0
71165 1 0 0 0 0
74166 1 6 0 0 0
75167 1 0 0 0 0
75168 1 0 0 0 0
76169 1 0 0 0 0
76170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
81173 1 6 0 0 0
82174 1 0 0 0 0
82175 1 0 0 0 0
84176 1 0 0 0 0
85177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
88180 1 0 0 0 0
89181 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003782
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(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])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88)/t44-,45-,46+,47+,48-,49-,50-,51-,52-,55-/m0/s1
> <INCHI_KEY>
XXRDLHONNPJJFW-GQOWOHCOSA-N
> <FORMULA>
C65H90N14O12
> <MOLECULAR_WEIGHT>
1259.521
> <EXACT_MASS>
1258.686264394
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
135.3020771530279
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-9-(carbamoylmethyl)-15-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide
> <ALOGPS_LOGP>
1.65
> <JCHEM_LOGP>
0.18561503866666518
> <ALOGPS_LOGS>
-4.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.860636459528974
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.467980110663955
> <JCHEM_PKA_STRONGEST_BASIC>
9.596950477049555
> <JCHEM_POLAR_SURFACE_AREA>
410.1999999999998
> <JCHEM_REFRACTIVITY>
335.13080000000025
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-9-(carbamoylmethyl)-15-(1H-indol-3-ylmethyl)-18-isopropyl-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003782 (Streptocidin D)
RDKit 3D
181186 0 0 0 0 0 0 0 0999 V2000
7.7569 3.3210 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3349 2.7939 -2.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4547 1.4088 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 3.0852 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 2.6808 -0.9884 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3586 3.2526 -2.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0737 3.7180 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2691 3.1021 -2.9325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 4.8298 -1.4023 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3013 5.8055 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 6.5165 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 7.4775 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0537 8.1971 -1.6249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 4.1989 -0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7582 3.9693 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1122 2.7186 -0.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 4.8239 -0.2418 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7947 6.2885 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9771 6.8491 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5080 6.9257 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 4.4764 1.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 3.4801 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4636 2.6448 2.1021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 3.4079 0.1961 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5337 4.6500 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 4.9483 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 5.7039 2.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1515 5.7419 3.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2819 5.0643 3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3377 4.8599 4.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4310 4.1277 3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4000 3.6272 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3612 3.8187 1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2589 4.5565 2.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 2.1879 0.4391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9661 0.8957 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0600 -0.0293 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 0.6074 -1.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6028 0.3423 -2.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5296 1.5196 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6730 1.2741 -3.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7321 2.2019 -3.3905 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7031 0.2265 -3.9561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -0.3461 -1.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 -1.7082 -1.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 -2.0778 -2.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -2.8553 -0.8454 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2863 -3.0684 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6610 -4.2697 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9728 -5.5139 -0.6425 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6948 -4.1509 1.1866 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 -2.8467 0.5278 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 -3.2295 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -2.3421 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -4.5958 0.9739 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003782 (Streptocidin D)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 7.757 3.321 -2.013 0.00 0.00 C+0 HETATM 2 C UNK 0 6.335 2.794 -2.269 0.00 0.00 C+0 HETATM 3 C UNK 0 6.455 1.409 -2.752 0.00 0.00 C+0 HETATM 4 C UNK 0 5.545 3.085 -1.058 0.00 0.00 C+0 HETATM 5 C UNK 0 4.133 2.681 -0.988 0.00 0.00 C+0 HETATM 6 N UNK 0 3.359 3.253 -2.084 0.00 0.00 N+0 HETATM 7 C UNK 0 2.074 3.718 -2.126 0.00 0.00 C+0 HETATM 8 O UNK 0 1.269 3.102 -2.933 0.00 0.00 O+0 HETATM 9 C UNK 0 1.406 4.830 -1.402 0.00 0.00 C+0 HETATM 10 C UNK 0 2.301 5.806 -0.736 0.00 0.00 C+0 HETATM 11 C UNK 0 3.263 6.516 -1.666 0.00 0.00 C+0 HETATM 12 C UNK 0 4.109 7.478 -0.828 0.00 0.00 C+0 HETATM 13 N UNK 0 5.054 8.197 -1.625 0.00 0.00 N+0 HETATM 14 N UNK 0 0.599 4.199 -0.373 0.00 0.00 N+0 HETATM 15 C UNK 0 -0.758 3.969 -0.302 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.112 2.719 -0.280 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.932 4.824 -0.242 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.795 6.289 -0.258 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.977 6.849 0.889 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.508 6.926 -1.581 0.00 0.00 C+0 HETATM 21 N UNK 0 -2.598 4.476 1.030 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.571 3.480 1.162 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.464 2.645 2.102 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.732 3.408 0.196 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.534 4.650 0.270 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.093 4.948 1.601 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.406 5.704 2.547 0.00 0.00 C+0 HETATM 28 N UNK 0 -6.152 5.742 3.648 0.00 0.00 N+0 HETATM 29 C UNK 0 -7.282 5.064 3.491 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.338 4.860 4.354 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.431 4.128 3.947 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.400 3.627 2.656 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.361 3.819 1.786 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.259 4.556 2.200 0.00 0.00 C+0 HETATM 35 N UNK 0 -5.407 2.188 0.439 0.00 0.00 N+0 HETATM 36 C UNK 0 -4.966 0.896 -0.027 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.060 -0.029 0.810 0.00 0.00 O+0 HETATM 38 C UNK 0 -4.437 0.607 -1.364 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.603 0.342 -2.292 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.530 1.520 -2.376 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.673 1.274 -3.279 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.732 2.202 -3.390 0.00 0.00 N+0 HETATM 43 O UNK 0 -7.703 0.227 -3.956 0.00 0.00 O+0 HETATM 44 N UNK 0 -3.371 -0.346 -1.425 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.311 -1.708 -1.632 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.706 -2.078 -2.728 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.801 -2.855 -0.845 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.286 -3.068 -0.896 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.661 -4.270 -0.065 0.00 0.00 C+0 HETATM 50 N UNK 0 -5.973 -5.514 -0.643 0.00 0.00 N+0 HETATM 51 O UNK 0 -5.695 -4.151 1.187 0.00 0.00 O+0 HETATM 52 N UNK 0 -3.342 -2.847 0.528 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.114 -3.229 1.040 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.418 -2.342 1.649 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.472 -4.596 0.974 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.416 -5.640 1.487 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.925 -7.021 1.490 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.315 -7.593 2.588 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.855 -8.897 2.601 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.005 -9.674 1.470 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.601 -9.147 0.366 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.054 -7.849 0.368 0.00 0.00 C+0 HETATM 63 N UNK 0 -0.267 -4.586 1.767 0.00 0.00 N+0 HETATM 64 C UNK 0 0.973 -5.157 1.554 0.00 0.00 C+0 HETATM 65 O UNK 0 1.417 -5.940 2.492 0.00 0.00 O+0 HETATM 66 C UNK 0 1.902 -5.021 0.410 0.00 0.00 C+0 HETATM 67 C UNK 0 1.565 -6.049 -0.610 0.00 0.00 C+0 HETATM 68 C UNK 0 1.649 -7.448 -0.072 0.00 0.00 C+0 HETATM 69 C UNK 0 1.284 -8.383 -1.226 0.00 0.00 C+0 HETATM 70 C UNK 0 2.955 -7.871 0.485 0.00 0.00 C+0 HETATM 71 N UNK 0 1.953 -3.673 -0.117 0.00 0.00 N+0 HETATM 72 C UNK 0 2.711 -3.154 -1.147 0.00 0.00 C+0 HETATM 73 O UNK 0 2.034 -2.540 -2.077 0.00 0.00 O+0 HETATM 74 C UNK 0 4.151 -3.157 -1.405 0.00 0.00 C+0 HETATM 75 C UNK 0 4.659 -4.261 -2.265 0.00 0.00 C+0 HETATM 76 C UNK 0 5.243 -5.231 -1.272 0.00 0.00 C+0 HETATM 77 C UNK 0 5.598 -4.459 -0.036 0.00 0.00 C+0 HETATM 78 N UNK 0 4.995 -3.125 -0.204 0.00 0.00 N+0 HETATM 79 C UNK 0 5.088 -1.942 0.528 0.00 0.00 C+0 HETATM 80 O UNK 0 4.876 -1.976 1.769 0.00 0.00 O+0 HETATM 81 C UNK 0 5.429 -0.580 -0.037 0.00 0.00 C+0 HETATM 82 C UNK 0 6.718 -0.169 0.631 0.00 0.00 C+0 HETATM 83 C UNK 0 6.691 -0.057 2.080 0.00 0.00 C+0 HETATM 84 C UNK 0 6.239 1.106 2.668 0.00 0.00 C+0 HETATM 85 C UNK 0 6.257 1.192 4.054 0.00 0.00 C+0 HETATM 86 C UNK 0 6.712 0.153 4.843 0.00 0.00 C+0 HETATM 87 C UNK 0 7.166 -1.014 4.253 0.00 0.00 C+0 HETATM 88 C UNK 0 7.140 -1.080 2.885 0.00 0.00 C+0 HETATM 89 N UNK 0 4.332 0.319 0.151 0.00 0.00 N+0 HETATM 90 C UNK 0 3.750 1.327 -0.598 0.00 0.00 C+0 HETATM 91 O UNK 0 2.559 1.011 -1.083 0.00 0.00 O+0 HETATM 92 H UNK 0 7.652 4.350 -1.658 0.00 0.00 H+0 HETATM 93 H UNK 0 8.275 2.678 -1.276 0.00 0.00 H+0 HETATM 94 H UNK 0 8.263 3.339 -3.007 0.00 0.00 H+0 HETATM 95 H UNK 0 5.990 3.503 -3.104 0.00 0.00 H+0 HETATM 96 H UNK 0 5.475 0.863 -2.790 0.00 0.00 H+0 HETATM 97 H UNK 0 6.851 1.423 -3.809 0.00 0.00 H+0 HETATM 98 H UNK 0 7.161 0.770 -2.202 0.00 0.00 H+0 HETATM 99 H UNK 0 6.051 2.708 -0.133 0.00 0.00 H+0 HETATM 100 H UNK 0 5.665 4.217 -0.914 0.00 0.00 H+0 HETATM 101 H UNK 0 3.744 3.365 -0.116 0.00 0.00 H+0 HETATM 102 H UNK 0 3.918 3.298 -2.999 0.00 0.00 H+0 HETATM 103 H UNK 0 0.806 5.398 -2.151 0.00 0.00 H+0 HETATM 104 H UNK 0 1.617 6.646 -0.378 0.00 0.00 H+0 HETATM 105 H UNK 0 2.772 5.475 0.207 0.00 0.00 H+0 HETATM 106 H UNK 0 3.981 5.760 -2.051 0.00 0.00 H+0 HETATM 107 H UNK 0 2.751 7.079 -2.442 0.00 0.00 H+0 HETATM 108 H UNK 0 3.457 8.130 -0.216 0.00 0.00 H+0 HETATM 109 H UNK 0 4.682 6.844 -0.109 0.00 0.00 H+0 HETATM 110 H UNK 0 4.550 8.624 -2.426 0.00 0.00 H+0 HETATM 111 H UNK 0 5.446 8.963 -1.035 0.00 0.00 H+0 HETATM 112 H UNK 0 1.214 3.866 0.446 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.655 4.541 -1.040 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.854 6.658 -0.016 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.140 6.183 1.172 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.608 7.133 1.747 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.519 7.791 0.506 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.503 7.427 -1.575 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.500 6.091 -2.340 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.231 7.662 -1.930 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.280 5.033 1.857 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.301 3.375 -0.850 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.956 5.533 -0.120 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.401 4.553 -0.444 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.444 6.183 2.442 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.894 6.244 4.542 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.350 5.261 5.372 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.270 3.957 4.613 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.255 3.038 2.293 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.333 3.428 0.763 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.293 2.232 1.013 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.074 1.627 -1.748 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.209 -0.536 -2.024 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.238 0.148 -3.337 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.961 2.388 -2.796 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.889 1.859 -1.378 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.611 3.064 -3.936 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.619 1.990 -2.913 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.402 0.132 -1.283 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.384 -3.837 -1.234 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.659 -3.291 -1.908 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.893 -2.258 -0.481 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.558 -5.866 -1.537 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.665 -6.156 -0.167 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.066 -2.479 1.223 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.312 -4.764 -0.104 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.663 -5.328 2.549 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.368 -5.657 0.880 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.190 -6.994 3.487 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.378 -9.339 3.465 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.639 -10.684 1.499 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.717 -9.755 -0.517 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.520 -7.448 -0.504 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.382 -4.032 2.683 0.00 0.00 H+0 HETATM 155 H UNK 0 2.947 -5.231 0.744 0.00 0.00 H+0 HETATM 156 H UNK 0 0.517 -5.950 -1.014 0.00 0.00 H+0 HETATM 157 H UNK 0 2.201 -5.992 -1.522 0.00 0.00 H+0 HETATM 158 H UNK 0 0.872 -7.531 0.724 0.00 0.00 H+0 HETATM 159 H UNK 0 0.416 -7.969 -1.774 0.00 0.00 H+0 HETATM 160 H UNK 0 2.135 -8.405 -1.926 0.00 0.00 H+0 HETATM 161 H UNK 0 1.031 -9.390 -0.874 0.00 0.00 H+0 HETATM 162 H UNK 0 2.843 -8.714 1.235 0.00 0.00 H+0 HETATM 163 H UNK 0 3.545 -8.355 -0.351 0.00 0.00 H+0 HETATM 164 H UNK 0 3.612 -7.090 0.878 0.00 0.00 H+0 HETATM 165 H UNK 0 1.295 -2.987 0.375 0.00 0.00 H+0 HETATM 166 H UNK 0 4.476 -2.201 -1.937 0.00 0.00 H+0 HETATM 167 H UNK 0 5.449 -3.947 -2.977 0.00 0.00 H+0 HETATM 168 H UNK 0 3.810 -4.753 -2.765 0.00 0.00 H+0 HETATM 169 H UNK 0 6.138 -5.700 -1.759 0.00 0.00 H+0 HETATM 170 H UNK 0 4.555 -6.070 -1.057 0.00 0.00 H+0 HETATM 171 H UNK 0 5.277 -4.920 0.912 0.00 0.00 H+0 HETATM 172 H UNK 0 6.704 -4.437 0.005 0.00 0.00 H+0 HETATM 173 H UNK 0 5.713 -0.768 -1.099 0.00 0.00 H+0 HETATM 174 H UNK 0 7.444 -1.014 0.358 0.00 0.00 H+0 HETATM 175 H UNK 0 7.207 0.714 0.175 0.00 0.00 H+0 HETATM 176 H UNK 0 5.872 1.948 2.100 0.00 0.00 H+0 HETATM 177 H UNK 0 5.903 2.107 4.521 0.00 0.00 H+0 HETATM 178 H UNK 0 6.727 0.222 5.926 0.00 0.00 H+0 HETATM 179 H UNK 0 7.514 -1.800 4.906 0.00 0.00 H+0 HETATM 180 H UNK 0 7.513 -2.020 2.451 0.00 0.00 H+0 HETATM 181 H UNK 0 3.848 0.135 1.114 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 4 95 CONECT 3 2 96 97 98 CONECT 4 2 5 99 100 CONECT 5 4 6 90 101 CONECT 6 5 7 102 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 103 CONECT 10 9 11 104 105 CONECT 11 10 12 106 107 CONECT 12 11 13 108 109 CONECT 13 12 110 111 CONECT 14 9 15 112 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 113 CONECT 18 17 19 20 114 CONECT 19 18 115 116 117 CONECT 20 18 118 119 120 CONECT 21 17 22 121 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 35 122 CONECT 25 24 26 123 124 CONECT 26 25 27 34 CONECT 27 26 28 125 CONECT 28 27 29 126 CONECT 29 28 30 34 CONECT 30 29 31 127 CONECT 31 30 32 128 CONECT 32 31 33 129 CONECT 33 32 34 130 CONECT 34 33 26 29 CONECT 35 24 36 131 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 44 132 CONECT 39 38 40 133 134 CONECT 40 39 41 135 136 CONECT 41 40 42 43 CONECT 42 41 137 138 CONECT 43 41 CONECT 44 38 45 139 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 140 CONECT 48 47 49 141 142 CONECT 49 48 50 51 CONECT 50 49 143 144 CONECT 51 49 CONECT 52 47 53 145 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 63 146 CONECT 56 55 57 147 148 CONECT 57 56 58 62 CONECT 58 57 59 149 CONECT 59 58 60 150 CONECT 60 59 61 151 CONECT 61 60 62 152 CONECT 62 61 57 153 CONECT 63 55 64 154 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 71 155 CONECT 67 66 68 156 157 CONECT 68 67 69 70 158 CONECT 69 68 159 160 161 CONECT 70 68 162 163 164 CONECT 71 66 72 165 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 78 166 CONECT 75 74 76 167 168 CONECT 76 75 77 169 170 CONECT 77 76 78 171 172 CONECT 78 77 79 74 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 89 173 CONECT 82 81 83 174 175 CONECT 83 82 84 88 CONECT 84 83 85 176 CONECT 85 84 86 177 CONECT 86 85 87 178 CONECT 87 86 88 179 CONECT 88 87 83 180 CONECT 89 81 90 181 CONECT 90 89 91 5 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 9 CONECT 104 10 CONECT 105 10 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 13 CONECT 111 13 CONECT 112 14 CONECT 113 17 CONECT 114 18 CONECT 115 19 CONECT 116 19 CONECT 117 19 CONECT 118 20 CONECT 119 20 CONECT 120 20 CONECT 121 21 CONECT 122 24 CONECT 123 25 CONECT 124 25 CONECT 125 27 CONECT 126 28 CONECT 127 30 CONECT 128 31 CONECT 129 32 CONECT 130 33 CONECT 131 35 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 40 CONECT 137 42 CONECT 138 42 CONECT 139 44 CONECT 140 47 CONECT 141 48 CONECT 142 48 CONECT 143 50 CONECT 144 50 CONECT 145 52 CONECT 146 55 CONECT 147 56 CONECT 148 56 CONECT 149 58 CONECT 150 59 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 66 CONECT 156 67 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 69 CONECT 161 69 CONECT 162 70 CONECT 163 70 CONECT 164 70 CONECT 165 71 CONECT 166 74 CONECT 167 75 CONECT 168 75 CONECT 169 76 CONECT 170 76 CONECT 171 77 CONECT 172 77 CONECT 173 81 CONECT 174 82 CONECT 175 82 CONECT 176 84 CONECT 177 85 CONECT 178 86 CONECT 179 87 CONECT 180 88 CONECT 181 89 MASTER 0 0 0 0 0 0 0 0 181 0 372 0 END SMILES for NP0003782 (Streptocidin D)[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(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])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0003782 (Streptocidin D)InChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88)/t44-,45-,46+,47+,48-,49-,50-,51-,52-,55-/m0/s1 3D Structure for NP0003782 (Streptocidin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H90N14O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1259.5210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1258.68626 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-9-(carbamoylmethyl)-15-[(1H-indol-3-yl)methyl]-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-18-(propan-2-yl)-dotriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,32aS)-21-(3-aminopropyl)-6,27-dibenzyl-9-(carbamoylmethyl)-15-(1H-indol-3-ylmethyl)-18-isopropyl-3,24-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-docosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontan-12-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H90N14O12/c1-36(2)29-46-59(85)77-51(32-40-19-11-8-12-20-40)65(91)79-28-16-24-52(79)63(89)76-47(30-37(3)4)58(84)73-48(31-39-17-9-7-10-18-39)60(86)75-50(34-54(68)81)61(87)70-45(25-26-53(67)80)57(83)74-49(33-41-35-69-43-22-14-13-21-42(41)43)62(88)78-55(38(5)6)64(90)71-44(23-15-27-66)56(82)72-46/h7-14,17-22,35-38,44-52,55,69H,15-16,23-34,66H2,1-6H3,(H2,67,80)(H2,68,81)(H,70,87)(H,71,90)(H,72,82)(H,73,84)(H,74,83)(H,75,86)(H,76,89)(H,77,85)(H,78,88)/t44-,45-,46-,47-,48+,49-,50-,51+,52-,55-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XXRDLHONNPJJFW-GQOWOHCOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013622 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8924248 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10748923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
