Showing NP-Card for Streptocidin G (NP0018485)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 03:06:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:28:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0018485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Streptocidin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Streptocidin G is found in Brevibacillus sp. Leaf182. Based on a literature review very few articles have been published on 3-[21-(3-aminopropyl)-6,15,27-tribenzyl-1,4,7,10,13,16,19,22,25-nonahydroxy-9-[(C-hydroxycarbonimidoyl)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 NP0018485 (Streptocidin G)
Mrv1652307042107413D
177181 0 0 0 0 999 V2000
8.3846 1.6267 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 2.7040 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8861 3.9087 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.1846 -1.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4983 0.9336 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9544 0.9404 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 1.6409 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 1.1124 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 2.8582 2.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1145 3.7431 2.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8882 4.9332 3.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6572 4.5323 4.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8459 3.8092 4.9034 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7584 3.6660 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.6358 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 3.3484 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 3.8895 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8484 5.2176 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1109 6.4076 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 5.3212 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 3.6659 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 3.6487 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.5642 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.7814 -0.9725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9075 5.3071 -2.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8154 6.4502 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 7.7526 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 8.8654 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 8.7465 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 7.4821 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 6.3750 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 4.5010 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 3.9277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 4.7106 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.5565 0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9381 2.5466 -1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1691 3.2901 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1120 3.1601 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 3.6374 -1.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 2.6041 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 2.0274 1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.7037 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 0.4955 2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.5179 0.9635 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2489 -0.4539 0.8542 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9420 -0.4540 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 -0.2685 2.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.6091 3.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -1.6914 1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -2.9272 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -3.4533 1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -3.6653 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8471 -4.2783 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7836 -5.2456 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 -6.6182 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -7.4835 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -7.0065 3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -5.6392 3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -4.8047 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -4.5821 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -4.9263 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -4.4752 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -5.7114 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2372 -7.0551 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4352 -7.9492 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8563 -9.2211 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -8.4655 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -4.9695 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -4.2960 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -3.0723 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -4.7210 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 -5.8507 -1.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0325 -5.7371 -2.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3939 -4.5612 -3.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -3.7362 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.4347 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -1.4756 -2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -1.9167 -1.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1169 -3.0227 -0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1018 -2.6458 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -2.4097 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -2.0692 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9425 -1.9521 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -2.1910 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -2.5298 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.1263 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.1872 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 0.9511 -2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3809 2.1109 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 1.0121 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 0.9953 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 2.9602 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 4.5537 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.5314 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5869 4.4222 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 2.9799 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 1.9270 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 0.3170 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 0.1472 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 2.5511 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 3.2479 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 4.1664 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 5.4961 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 5.6606 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 3.9966 4.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 5.4702 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 4.0129 5.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 4.0648 4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 4.3893 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 3.1342 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 5.1344 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 6.1900 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 7.1830 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 6.8549 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 4.3608 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 6.1059 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 5.5256 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 3.4543 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 5.6663 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 4.4799 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 5.5458 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 7.8700 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 9.8771 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 9.5714 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 7.3035 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 5.3783 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 4.8338 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 1.8337 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5078 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.0248 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 2.8136 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 4.3643 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7090 4.5173 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1781 3.0623 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 2.7756 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.4126 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 0.4821 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -1.2738 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8799 0.0133 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -0.4080 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -1.6420 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -2.8053 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -4.8380 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -3.5662 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -6.9865 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4818 -8.5449 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -7.6489 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -5.2195 4.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -3.7468 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -5.1293 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -6.0028 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -6.9087 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -7.6397 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -7.5623 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -9.7112 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -9.8868 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -8.8855 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -9.3267 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -7.7292 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -8.9082 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -4.9198 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -5.0951 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 -6.8278 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -5.7768 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -6.6563 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -5.5243 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -4.1088 -4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 -4.9703 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -1.3374 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -3.6867 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.6847 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -2.4927 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 -1.8811 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 -1.6836 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.1142 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -2.7256 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -1.7403 -2.5934 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 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
35 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 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 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
78 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 5 1 0 0 0 0
31 26 1 0 0 0 0
59 54 1 0 0 0 0
75 71 1 0 0 0 0
85 80 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 1 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 1 0 0 0
6 99 1 0 0 0 0
9100 1 1 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
17110 1 6 0 0 0
18111 1 1 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
21118 1 0 0 0 0
24119 1 1 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
27122 1 0 0 0 0
28123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
32127 1 0 0 0 0
35128 1 6 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
41135 1 0 0 0 0
44136 1 6 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
49141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
63151 1 1 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 6 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
68161 1 0 0 0 0
71162 1 6 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
78169 1 1 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
86177 1 0 0 0 0
M END
3D MOL for NP0018485 (Streptocidin G)
RDKit 3D
177181 0 0 0 0 0 0 0 0999 V2000
8.3846 1.6267 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 2.7040 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8861 3.9087 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.1846 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 0.9336 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9544 0.9404 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 1.6409 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 1.1124 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 2.8582 2.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1145 3.7431 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 4.9332 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 4.5323 4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 3.8092 4.9034 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 3.6660 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.6358 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 3.3484 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 3.8895 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8484 5.2176 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1109 6.4076 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 5.3212 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 3.6659 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 3.6487 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.5642 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.7814 -0.9725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9075 5.3071 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 6.4502 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 7.7526 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 8.8654 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 8.7465 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 7.4821 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 6.3750 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 4.5010 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 3.9277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 4.7106 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.5565 0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9381 2.5466 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 3.2901 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1120 3.1601 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 3.6374 -1.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 2.6041 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 2.0274 1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.7037 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 0.4955 2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.5179 0.9635 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2489 -0.4539 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -0.4540 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 -0.2685 2.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.6091 3.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -1.6914 1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -2.9272 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -3.4533 1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -3.6653 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8471 -4.2783 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7836 -5.2456 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 -6.6182 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -7.4835 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -7.0065 3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -5.6392 3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -4.8047 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -4.5821 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -4.9263 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -4.4752 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -5.7114 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2372 -7.0551 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -7.9492 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8563 -9.2211 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -8.4655 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -4.9695 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -4.2960 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -3.0723 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -4.7210 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 -5.8507 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -5.7371 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -4.5612 -3.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -3.7362 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.4347 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -1.4756 -2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -1.9167 -1.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1169 -3.0227 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1018 -2.6458 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -2.4097 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -2.0692 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9425 -1.9521 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -2.1910 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -2.5298 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.1263 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.1872 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 0.9511 -2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3809 2.1109 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 1.0121 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 0.9953 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 2.9602 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 4.5537 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.5314 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5869 4.4222 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 2.9799 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 1.9270 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 0.3170 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 0.1472 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 2.5511 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 3.2479 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 4.1664 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 5.4961 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 5.6606 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 3.9966 4.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 5.4702 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 4.0129 5.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 4.0648 4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 4.3893 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 3.1342 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 5.1344 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 6.1900 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 7.1830 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 6.8549 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 4.3608 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 6.1059 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 5.5256 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 3.4543 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 5.6663 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 4.4799 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 5.5458 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 7.8700 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 9.8771 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 9.5714 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 7.3035 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 5.3783 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 4.8338 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 1.8337 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5078 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.0248 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 2.8136 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 4.3643 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7090 4.5173 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1781 3.0623 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 2.7756 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.4126 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 0.4821 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -1.2738 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8799 0.0133 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -0.4080 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -1.6420 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -2.8053 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -4.8380 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -3.5662 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -6.9865 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4818 -8.5449 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -7.6489 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -5.2195 4.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -3.7468 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -5.1293 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -6.0028 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -6.9087 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -7.6397 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -7.5623 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -9.7112 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -9.8868 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -8.8855 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -9.3267 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -7.7292 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -8.9082 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -4.9198 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -5.0951 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 -6.8278 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -5.7768 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -6.6563 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -5.5243 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -4.1088 -4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 -4.9703 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -1.3374 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -3.6867 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.6847 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -2.4927 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 -1.8811 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 -1.6836 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.1142 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -2.7256 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -1.7403 -2.5934 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 2 0
29 30 1 0
30 31 2 0
24 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
52 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
78 86 1 0
86 87 1 0
87 88 2 0
87 5 1 0
31 26 1 0
59 54 1 0
75 71 1 0
85 80 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 1
3 93 1 0
3 94 1 0
3 95 1 0
4 96 1 0
4 97 1 0
5 98 1 1
6 99 1 0
9100 1 1
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
17110 1 6
18111 1 1
19112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
20117 1 0
21118 1 0
24119 1 1
25120 1 0
25121 1 0
27122 1 0
28123 1 0
29124 1 0
30125 1 0
31126 1 0
32127 1 0
35128 1 6
36129 1 0
36130 1 0
37131 1 0
37132 1 0
39133 1 0
39134 1 0
41135 1 0
44136 1 6
45137 1 0
45138 1 0
47139 1 0
47140 1 0
49141 1 0
52142 1 6
53143 1 0
53144 1 0
55145 1 0
56146 1 0
57147 1 0
58148 1 0
59149 1 0
60150 1 0
63151 1 1
64152 1 0
64153 1 0
65154 1 6
66155 1 0
66156 1 0
66157 1 0
67158 1 0
67159 1 0
67160 1 0
68161 1 0
71162 1 6
72163 1 0
72164 1 0
73165 1 0
73166 1 0
74167 1 0
74168 1 0
78169 1 1
79170 1 0
79171 1 0
81172 1 0
82173 1 0
83174 1 0
84175 1 0
85176 1 0
86177 1 0
M END
3D SDF for NP0018485 (Streptocidin G)
Mrv1652307042107413D
177181 0 0 0 0 999 V2000
8.3846 1.6267 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 2.7040 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8861 3.9087 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.1846 -1.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4983 0.9336 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9544 0.9404 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 1.6409 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 1.1124 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 2.8582 2.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1145 3.7431 2.1287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8882 4.9332 3.0400 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6572 4.5323 4.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8459 3.8092 4.9034 N 0 0 2 0 0 0 0 0 0 0 0 0
2.7584 3.6660 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.6358 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 3.3484 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 3.8895 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8484 5.2176 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1109 6.4076 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 5.3212 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 3.6659 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 3.6487 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.5642 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.7814 -0.9725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9075 5.3071 -2.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8154 6.4502 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 7.7526 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 8.8654 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 8.7465 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 7.4821 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 6.3750 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 4.5010 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 3.9277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 4.7106 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.5565 0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9381 2.5466 -1.0297 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1691 3.2901 -0.6944 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1120 3.1601 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 3.6374 -1.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 2.6041 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 2.0274 1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.7037 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 0.4955 2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.5179 0.9635 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2489 -0.4539 0.8542 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9420 -0.4540 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 -0.2685 2.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.6091 3.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -1.6914 1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -2.9272 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -3.4533 1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -3.6653 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8471 -4.2783 0.5019 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7836 -5.2456 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 -6.6182 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -7.4835 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -7.0065 3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -5.6392 3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -4.8047 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -4.5821 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -4.9263 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -4.4752 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -5.7114 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2372 -7.0551 -0.6925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4352 -7.9492 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8563 -9.2211 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -8.4655 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -4.9695 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -4.2960 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -3.0723 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -4.7210 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 -5.8507 -1.5693 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0325 -5.7371 -2.8764 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3939 -4.5612 -3.6349 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0648 -3.7362 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.4347 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -1.4756 -2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -1.9167 -1.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1169 -3.0227 -0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1018 -2.6458 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -2.4097 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -2.0692 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9425 -1.9521 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -2.1910 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -2.5298 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.1263 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.1872 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 0.9511 -2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3809 2.1109 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 1.0121 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 0.9953 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 2.9602 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 4.5537 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.5314 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5869 4.4222 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 2.9799 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 1.9270 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 0.3170 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 0.1472 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 2.5511 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 3.2479 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 4.1664 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 5.4961 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 5.6606 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 3.9966 4.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 5.4702 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 4.0129 5.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 4.0648 4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 4.3893 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 3.1342 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 5.1344 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 6.1900 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 7.1830 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 6.8549 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 4.3608 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 6.1059 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 5.5256 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 3.4543 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 5.6663 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 4.4799 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 5.5458 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 7.8700 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 9.8771 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 9.5714 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 7.3035 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 5.3783 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 4.8338 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 1.8337 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5078 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.0248 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 2.8136 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 4.3643 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7090 4.5173 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1781 3.0623 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 2.7756 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.4126 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 0.4821 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -1.2738 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8799 0.0133 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -0.4080 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -1.6420 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -2.8053 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -4.8380 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -3.5662 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -6.9865 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4818 -8.5449 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -7.6489 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -5.2195 4.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -3.7468 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -5.1293 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -6.0028 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -6.9087 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -7.6397 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -7.5623 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -9.7112 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -9.8868 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -8.8855 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -9.3267 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -7.7292 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -8.9082 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -4.9198 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -5.0951 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 -6.8278 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -5.7768 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -6.6563 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -5.5243 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -4.1088 -4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 -4.9703 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -1.3374 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -3.6867 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.6847 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -2.4927 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 -1.8811 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 -1.6836 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.1142 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -2.7256 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -1.7403 -2.5934 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 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
35 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
44 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 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 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
78 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 5 1 0 0 0 0
31 26 1 0 0 0 0
59 54 1 0 0 0 0
75 71 1 0 0 0 0
85 80 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 1 0 0 0
3 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 1 0 0 0
6 99 1 0 0 0 0
9100 1 1 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
11103 1 0 0 0 0
11104 1 0 0 0 0
12105 1 0 0 0 0
12106 1 0 0 0 0
13107 1 0 0 0 0
13108 1 0 0 0 0
14109 1 0 0 0 0
17110 1 6 0 0 0
18111 1 1 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
19114 1 0 0 0 0
20115 1 0 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
21118 1 0 0 0 0
24119 1 1 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
27122 1 0 0 0 0
28123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
32127 1 0 0 0 0
35128 1 6 0 0 0
36129 1 0 0 0 0
36130 1 0 0 0 0
37131 1 0 0 0 0
37132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
41135 1 0 0 0 0
44136 1 6 0 0 0
45137 1 0 0 0 0
45138 1 0 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
49141 1 0 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
53144 1 0 0 0 0
55145 1 0 0 0 0
56146 1 0 0 0 0
57147 1 0 0 0 0
58148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
63151 1 1 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 6 0 0 0
66155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
67160 1 0 0 0 0
68161 1 0 0 0 0
71162 1 6 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
74167 1 0 0 0 0
74168 1 0 0 0 0
78169 1 1 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
84175 1 0 0 0 0
85176 1 0 0 0 0
86177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0018485
> <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])C([H])=C([H])C([H])=C1[H])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/C63H89N13O12/c1-36(2)30-44-57(82)74-49(34-41-22-14-9-15-23-41)63(88)76-29-17-25-50(76)61(86)73-45(31-37(3)4)56(81)71-46(32-39-18-10-7-11-19-39)58(83)72-48(35-52(66)78)59(84)67-43(26-27-51(65)77)55(80)70-47(33-40-20-12-8-13-21-40)60(85)75-53(38(5)6)62(87)68-42(24-16-28-64)54(79)69-44/h7-15,18-23,36-38,42-50,53H,16-17,24-35,64H2,1-6H3,(H2,65,77)(H2,66,78)(H,67,84)(H,68,87)(H,69,79)(H,70,80)(H,71,81)(H,72,83)(H,73,86)(H,74,82)(H,75,85)/t42-,43+,44-,45-,46+,47-,48+,49-,50+,53+/m1/s1
> <INCHI_KEY>
SMUKADKJDIHJBL-UHFFFAOYSA-N
> <FORMULA>
C63H89N13O12
> <MOLECULAR_WEIGHT>
1220.484
> <EXACT_MASS>
1219.675365358
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
131.01798630039428
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,6S,9S,12S,15R,18S,21R,24R,27R,32aS)-21-(3-aminopropyl)-6,15,27-tribenzyl-9-(carbamoylmethyl)-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>
1.53
> <JCHEM_LOGP>
0.08685304566666768
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.836577728818208
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.44464347948765
> <JCHEM_PKA_STRONGEST_BASIC>
9.59659265547395
> <JCHEM_POLAR_SURFACE_AREA>
394.40999999999985
> <JCHEM_REFRACTIVITY>
324.0443000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9S,12S,15R,18S,21R,24R,27R,32aS)-21-(3-aminopropyl)-6,15,27-tribenzyl-9-(carbamoylmethyl)-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 NP0018485 (Streptocidin G)
RDKit 3D
177181 0 0 0 0 0 0 0 0999 V2000
8.3846 1.6267 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3003 2.7040 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8861 3.9087 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.1846 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 0.9336 -0.7018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9544 0.9404 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9808 1.6409 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 1.1124 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 2.8582 2.1225 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1145 3.7431 2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8882 4.9332 3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6572 4.5323 4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 3.8092 4.9034 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 3.6660 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 3.6358 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 3.3484 1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 3.8895 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8484 5.2176 -0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1109 6.4076 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 5.3212 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 3.6659 -1.5233 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 3.6487 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9631 2.5642 -1.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 4.7814 -0.9725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9075 5.3071 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8154 6.4502 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 7.7526 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 8.8654 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 8.7465 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 7.4821 -1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1878 6.3750 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0963 4.5010 0.1359 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3541 3.9277 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 4.7106 0.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 2.5565 0.0213 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9381 2.5466 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1691 3.2901 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1120 3.1601 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 3.6374 -1.8349 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 2.6041 -2.8995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 2.0274 1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3624 0.7037 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 0.4955 2.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7239 -0.5179 0.9635 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2489 -0.4539 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9420 -0.4540 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3448 -0.2685 2.1581 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -0.6091 3.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -1.6914 1.6420 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8400 -2.9272 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 -3.4533 1.5165 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5631 -3.6653 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8471 -4.2783 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7836 -5.2456 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6397 -6.6182 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5926 -7.4835 2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6888 -7.0065 3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 -5.6392 3.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -4.8047 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -4.5821 -0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5016 -4.9263 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -4.4752 -1.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -5.7114 -0.0615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2372 -7.0551 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 -7.9492 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8563 -9.2211 -1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0056 -8.4655 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3770 -4.9695 0.2411 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5252 -4.2960 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -3.0723 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2482 -4.7210 -1.7506 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2231 -5.8507 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -5.7371 -2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -4.5612 -3.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -3.7362 -2.4295 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.4347 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8297 -1.4756 -2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3819 -1.9167 -1.0512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1169 -3.0227 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1018 -2.6458 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -2.4097 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3168 -2.0692 1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9425 -1.9521 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6242 -2.1910 2.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7221 -2.5298 1.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3532 -1.1263 -1.8220 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7349 0.1872 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 0.9511 -2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3809 2.1109 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4171 1.0121 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 0.9953 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1873 2.9602 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0944 4.5537 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 3.5314 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5869 4.4222 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 2.9799 -1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4420 1.9270 -2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5076 0.3170 -0.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 0.1472 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8103 2.5511 3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 3.2479 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 4.1664 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 5.4961 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1574 5.6606 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 3.9966 4.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6389 5.4702 5.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1135 4.0129 5.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 4.0648 4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 4.3893 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 3.1342 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 5.1344 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 6.1900 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 7.1830 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 6.8549 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4423 4.3608 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 6.1059 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 5.5256 -2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3794 3.4543 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 5.6663 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5253 4.4799 -2.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 5.5458 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 7.8700 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 9.8771 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1338 9.5714 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0884 7.3035 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6002 5.3783 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6188 4.8338 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 1.8337 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 1.5078 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4966 3.0248 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 2.8136 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0627 4.3643 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7090 4.5173 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1781 3.0623 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8599 2.7756 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3531 -0.4126 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5532 0.4821 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -1.2738 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8799 0.0133 3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9468 -0.4080 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -1.6420 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 -2.8053 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 -4.8380 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -3.5662 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5641 -6.9865 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4818 -8.5449 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6584 -7.6489 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9151 -5.2195 4.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 -3.7468 3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4980 -5.1293 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -6.0028 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 -6.9087 -1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 -7.6397 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 -7.5623 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -9.7112 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 -9.8868 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 -8.8855 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 -9.3267 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9831 -7.7292 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9969 -8.9082 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 -4.9198 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -5.0951 -2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 -6.8278 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8671 -5.7768 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 -6.6563 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -5.5243 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0090 -4.1088 -4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 -4.9703 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -1.3374 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5819 -3.6867 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3782 -3.6847 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 -2.4927 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 -1.8811 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6878 -1.6836 3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2767 -2.1142 3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6722 -2.7256 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7863 -1.7403 -2.5934 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 2 0
29 30 1 0
30 31 2 0
24 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
35 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 2 0
44 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
52 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
63 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 2 0
78 86 1 0
86 87 1 0
87 88 2 0
87 5 1 0
31 26 1 0
59 54 1 0
75 71 1 0
85 80 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 1
3 93 1 0
3 94 1 0
3 95 1 0
4 96 1 0
4 97 1 0
5 98 1 1
6 99 1 0
9100 1 1
10101 1 0
10102 1 0
11103 1 0
11104 1 0
12105 1 0
12106 1 0
13107 1 0
13108 1 0
14109 1 0
17110 1 6
18111 1 1
19112 1 0
19113 1 0
19114 1 0
20115 1 0
20116 1 0
20117 1 0
21118 1 0
24119 1 1
25120 1 0
25121 1 0
27122 1 0
28123 1 0
29124 1 0
30125 1 0
31126 1 0
32127 1 0
35128 1 6
36129 1 0
36130 1 0
37131 1 0
37132 1 0
39133 1 0
39134 1 0
41135 1 0
44136 1 6
45137 1 0
45138 1 0
47139 1 0
47140 1 0
49141 1 0
52142 1 6
53143 1 0
53144 1 0
55145 1 0
56146 1 0
57147 1 0
58148 1 0
59149 1 0
60150 1 0
63151 1 1
64152 1 0
64153 1 0
65154 1 6
66155 1 0
66156 1 0
66157 1 0
67158 1 0
67159 1 0
67160 1 0
68161 1 0
71162 1 6
72163 1 0
72164 1 0
73165 1 0
73166 1 0
74167 1 0
74168 1 0
78169 1 1
79170 1 0
79171 1 0
81172 1 0
82173 1 0
83174 1 0
84175 1 0
85176 1 0
86177 1 0
M END
PDB for NP0018485 (Streptocidin G)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 8.385 1.627 -0.627 0.00 0.00 C+0 HETATM 2 C UNK 0 7.300 2.704 -0.561 0.00 0.00 C+0 HETATM 3 C UNK 0 7.886 3.909 -1.312 0.00 0.00 C+0 HETATM 4 C UNK 0 6.083 2.185 -1.274 0.00 0.00 C+0 HETATM 5 C UNK 0 5.498 0.934 -0.702 0.00 0.00 C+0 HETATM 6 N UNK 0 4.954 0.940 0.613 0.00 0.00 N+0 HETATM 7 C UNK 0 3.981 1.641 1.304 0.00 0.00 C+0 HETATM 8 O UNK 0 2.786 1.112 1.243 0.00 0.00 O+0 HETATM 9 C UNK 0 3.933 2.858 2.123 0.00 0.00 C+0 HETATM 10 C UNK 0 5.114 3.743 2.129 0.00 0.00 C+0 HETATM 11 C UNK 0 4.888 4.933 3.040 0.00 0.00 C+0 HETATM 12 C UNK 0 4.657 4.532 4.465 0.00 0.00 C+0 HETATM 13 N UNK 0 5.846 3.809 4.903 0.00 0.00 N+0 HETATM 14 N UNK 0 2.758 3.666 1.867 0.00 0.00 N+0 HETATM 15 C UNK 0 1.862 3.636 0.797 0.00 0.00 C+0 HETATM 16 O UNK 0 0.643 3.348 1.091 0.00 0.00 O+0 HETATM 17 C UNK 0 2.118 3.890 -0.630 0.00 0.00 C+0 HETATM 18 C UNK 0 2.848 5.218 -0.876 0.00 0.00 C+0 HETATM 19 C UNK 0 2.111 6.408 -0.373 0.00 0.00 C+0 HETATM 20 C UNK 0 3.020 5.321 -2.386 0.00 0.00 C+0 HETATM 21 N UNK 0 1.038 3.666 -1.523 0.00 0.00 N+0 HETATM 22 C UNK 0 -0.349 3.649 -1.376 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.963 2.564 -1.604 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.249 4.781 -0.973 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.908 5.307 -2.220 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.815 6.450 -2.035 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.293 7.753 -1.964 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.094 8.865 -1.824 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.463 8.746 -1.744 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.003 7.482 -1.811 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.188 6.375 -1.953 0.00 0.00 C+0 HETATM 32 N UNK 0 -2.096 4.501 0.136 0.00 0.00 N+0 HETATM 33 C UNK 0 -3.354 3.928 0.294 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.262 4.711 0.765 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.841 2.557 0.021 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.938 2.547 -1.030 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.169 3.290 -0.694 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.112 3.160 -1.863 0.00 0.00 C+0 HETATM 39 N UNK 0 -8.435 3.637 -1.835 0.00 0.00 N+0 HETATM 40 O UNK 0 -6.691 2.604 -2.900 0.00 0.00 O+0 HETATM 41 N UNK 0 -4.395 2.027 1.291 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.362 0.704 1.728 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.977 0.496 2.940 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.724 -0.518 0.964 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.249 -0.454 0.854 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.942 -0.454 2.134 0.00 0.00 C+0 HETATM 47 N UNK 0 -8.345 -0.269 2.158 0.00 0.00 N+0 HETATM 48 O UNK 0 -6.335 -0.609 3.203 0.00 0.00 O+0 HETATM 49 N UNK 0 -4.284 -1.691 1.642 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.840 -2.927 1.097 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.762 -3.453 1.517 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.563 -3.665 0.049 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.847 -4.278 0.502 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.784 -5.246 1.584 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.640 -6.618 1.416 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.593 -7.484 2.472 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.689 -7.006 3.759 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.835 -5.639 3.991 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.878 -4.805 2.895 0.00 0.00 C+0 HETATM 60 N UNK 0 -3.829 -4.582 -0.744 0.00 0.00 N+0 HETATM 61 C UNK 0 -2.502 -4.926 -0.886 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.938 -4.475 -1.974 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.565 -5.711 -0.062 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.237 -7.055 -0.693 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.435 -7.949 -0.894 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.856 -9.221 -1.563 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.006 -8.466 0.415 0.00 0.00 C+0 HETATM 68 N UNK 0 -0.377 -4.970 0.241 0.00 0.00 N+0 HETATM 69 C UNK 0 0.525 -4.296 -0.575 0.00 0.00 C+0 HETATM 70 O UNK 0 0.760 -3.072 -0.222 0.00 0.00 O+0 HETATM 71 C UNK 0 1.248 -4.721 -1.751 0.00 0.00 C+0 HETATM 72 C UNK 0 2.223 -5.851 -1.569 0.00 0.00 C+0 HETATM 73 C UNK 0 3.033 -5.737 -2.876 0.00 0.00 C+0 HETATM 74 C UNK 0 2.394 -4.561 -3.635 0.00 0.00 C+0 HETATM 75 N UNK 0 2.065 -3.736 -2.430 0.00 0.00 N+0 HETATM 76 C UNK 0 2.408 -2.435 -2.086 0.00 0.00 C+0 HETATM 77 O UNK 0 1.830 -1.476 -2.734 0.00 0.00 O+0 HETATM 78 C UNK 0 3.382 -1.917 -1.051 0.00 0.00 C+0 HETATM 79 C UNK 0 4.117 -3.023 -0.390 0.00 0.00 C+0 HETATM 80 C UNK 0 5.102 -2.646 0.627 0.00 0.00 C+0 HETATM 81 C UNK 0 6.407 -2.410 0.332 0.00 0.00 C+0 HETATM 82 C UNK 0 7.317 -2.069 1.315 0.00 0.00 C+0 HETATM 83 C UNK 0 6.942 -1.952 2.650 0.00 0.00 C+0 HETATM 84 C UNK 0 5.624 -2.191 2.950 0.00 0.00 C+0 HETATM 85 C UNK 0 4.722 -2.530 1.967 0.00 0.00 C+0 HETATM 86 N UNK 0 4.353 -1.126 -1.822 0.00 0.00 N+0 HETATM 87 C UNK 0 4.735 0.187 -1.738 0.00 0.00 C+0 HETATM 88 O UNK 0 4.380 0.951 -2.739 0.00 0.00 O+0 HETATM 89 H UNK 0 9.381 2.111 -0.708 0.00 0.00 H+0 HETATM 90 H UNK 0 8.417 1.012 0.294 0.00 0.00 H+0 HETATM 91 H UNK 0 8.269 0.995 -1.543 0.00 0.00 H+0 HETATM 92 H UNK 0 7.187 2.960 0.484 0.00 0.00 H+0 HETATM 93 H UNK 0 7.094 4.554 -1.701 0.00 0.00 H+0 HETATM 94 H UNK 0 8.511 3.531 -2.170 0.00 0.00 H+0 HETATM 95 H UNK 0 8.587 4.422 -0.628 0.00 0.00 H+0 HETATM 96 H UNK 0 5.323 2.980 -1.448 0.00 0.00 H+0 HETATM 97 H UNK 0 6.442 1.927 -2.315 0.00 0.00 H+0 HETATM 98 H UNK 0 6.508 0.317 -0.537 0.00 0.00 H+0 HETATM 99 H UNK 0 5.434 0.147 1.227 0.00 0.00 H+0 HETATM 100 H UNK 0 3.810 2.551 3.236 0.00 0.00 H+0 HETATM 101 H UNK 0 6.039 3.248 2.524 0.00 0.00 H+0 HETATM 102 H UNK 0 5.270 4.166 1.120 0.00 0.00 H+0 HETATM 103 H UNK 0 5.865 5.496 3.042 0.00 0.00 H+0 HETATM 104 H UNK 0 4.157 5.661 2.637 0.00 0.00 H+0 HETATM 105 H UNK 0 3.737 3.997 4.680 0.00 0.00 H+0 HETATM 106 H UNK 0 4.639 5.470 5.063 0.00 0.00 H+0 HETATM 107 H UNK 0 6.114 4.013 5.875 0.00 0.00 H+0 HETATM 108 H UNK 0 6.671 4.065 4.309 0.00 0.00 H+0 HETATM 109 H UNK 0 2.581 4.389 2.660 0.00 0.00 H+0 HETATM 110 H UNK 0 2.958 3.134 -0.877 0.00 0.00 H+0 HETATM 111 H UNK 0 3.841 5.134 -0.452 0.00 0.00 H+0 HETATM 112 H UNK 0 1.532 6.190 0.556 0.00 0.00 H+0 HETATM 113 H UNK 0 2.845 7.183 -0.071 0.00 0.00 H+0 HETATM 114 H UNK 0 1.485 6.855 -1.160 0.00 0.00 H+0 HETATM 115 H UNK 0 3.442 4.361 -2.735 0.00 0.00 H+0 HETATM 116 H UNK 0 3.797 6.106 -2.603 0.00 0.00 H+0 HETATM 117 H UNK 0 2.080 5.526 -2.905 0.00 0.00 H+0 HETATM 118 H UNK 0 1.379 3.454 -2.533 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.577 5.666 -0.662 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.525 4.480 -2.637 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.139 5.546 -2.994 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.224 7.870 -2.024 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.689 9.877 -1.770 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.134 9.571 -1.634 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.088 7.303 -1.757 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.600 5.378 -2.020 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.619 4.834 1.087 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.044 1.834 -0.239 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.201 1.508 -1.325 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.497 3.025 -1.956 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.755 2.814 0.151 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.063 4.364 -0.540 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.709 4.517 -1.364 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.178 3.062 -2.321 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.860 2.776 1.903 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.353 -0.413 -0.078 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.553 0.482 0.306 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.543 -1.274 0.165 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.880 0.013 3.010 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.947 -0.408 1.294 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.283 -1.642 2.709 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.925 -2.805 -0.647 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.247 -4.838 -0.401 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.659 -3.566 0.739 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.564 -6.987 0.399 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.482 -8.545 2.333 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.658 -7.649 4.620 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.915 -5.220 4.975 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.990 -3.747 3.077 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.498 -5.129 -1.423 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.059 -6.003 0.911 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.673 -6.909 -1.639 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.544 -7.640 -0.032 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.179 -7.562 -1.588 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.694 -9.711 -2.094 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.417 -9.887 -0.792 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.065 -8.886 -2.254 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.381 -9.327 0.797 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.983 -7.729 1.236 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.997 -8.908 0.234 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.135 -4.920 1.292 0.00 0.00 H+0 HETATM 162 H UNK 0 0.560 -5.095 -2.571 0.00 0.00 H+0 HETATM 163 H UNK 0 1.688 -6.828 -1.597 0.00 0.00 H+0 HETATM 164 H UNK 0 2.867 -5.777 -0.692 0.00 0.00 H+0 HETATM 165 H UNK 0 2.916 -6.656 -3.452 0.00 0.00 H+0 HETATM 166 H UNK 0 4.090 -5.524 -2.617 0.00 0.00 H+0 HETATM 167 H UNK 0 3.009 -4.109 -4.366 0.00 0.00 H+0 HETATM 168 H UNK 0 1.424 -4.970 -4.018 0.00 0.00 H+0 HETATM 169 H UNK 0 2.832 -1.337 -0.322 0.00 0.00 H+0 HETATM 170 H UNK 0 4.582 -3.687 -1.177 0.00 0.00 H+0 HETATM 171 H UNK 0 3.378 -3.685 0.144 0.00 0.00 H+0 HETATM 172 H UNK 0 6.733 -2.493 -0.696 0.00 0.00 H+0 HETATM 173 H UNK 0 8.358 -1.881 1.080 0.00 0.00 H+0 HETATM 174 H UNK 0 7.688 -1.684 3.399 0.00 0.00 H+0 HETATM 175 H UNK 0 5.277 -2.114 3.968 0.00 0.00 H+0 HETATM 176 H UNK 0 3.672 -2.726 2.176 0.00 0.00 H+0 HETATM 177 H UNK 0 4.786 -1.740 -2.593 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 4 92 CONECT 3 2 93 94 95 CONECT 4 2 5 96 97 CONECT 5 4 6 87 98 CONECT 6 5 7 99 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 100 CONECT 10 9 11 101 102 CONECT 11 10 12 103 104 CONECT 12 11 13 105 106 CONECT 13 12 107 108 CONECT 14 9 15 109 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 110 CONECT 18 17 19 20 111 CONECT 19 18 112 113 114 CONECT 20 18 115 116 117 CONECT 21 17 22 118 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 32 119 CONECT 25 24 26 120 121 CONECT 26 25 27 31 CONECT 27 26 28 122 CONECT 28 27 29 123 CONECT 29 28 30 124 CONECT 30 29 31 125 CONECT 31 30 26 126 CONECT 32 24 33 127 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 41 128 CONECT 36 35 37 129 130 CONECT 37 36 38 131 132 CONECT 38 37 39 40 CONECT 39 38 133 134 CONECT 40 38 CONECT 41 35 42 135 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 49 136 CONECT 45 44 46 137 138 CONECT 46 45 47 48 CONECT 47 46 139 140 CONECT 48 46 CONECT 49 44 50 141 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 60 142 CONECT 53 52 54 143 144 CONECT 54 53 55 59 CONECT 55 54 56 145 CONECT 56 55 57 146 CONECT 57 56 58 147 CONECT 58 57 59 148 CONECT 59 58 54 149 CONECT 60 52 61 150 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 68 151 CONECT 64 63 65 152 153 CONECT 65 64 66 67 154 CONECT 66 65 155 156 157 CONECT 67 65 158 159 160 CONECT 68 63 69 161 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 162 CONECT 72 71 73 163 164 CONECT 73 72 74 165 166 CONECT 74 73 75 167 168 CONECT 75 74 76 71 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 86 169 CONECT 79 78 80 170 171 CONECT 80 79 81 85 CONECT 81 80 82 172 CONECT 82 81 83 173 CONECT 83 82 84 174 CONECT 84 83 85 175 CONECT 85 84 80 176 CONECT 86 78 87 177 CONECT 87 86 88 5 CONECT 88 87 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 3 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 6 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 11 CONECT 104 11 CONECT 105 12 CONECT 106 12 CONECT 107 13 CONECT 108 13 CONECT 109 14 CONECT 110 17 CONECT 111 18 CONECT 112 19 CONECT 113 19 CONECT 114 19 CONECT 115 20 CONECT 116 20 CONECT 117 20 CONECT 118 21 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 27 CONECT 123 28 CONECT 124 29 CONECT 125 30 CONECT 126 31 CONECT 127 32 CONECT 128 35 CONECT 129 36 CONECT 130 36 CONECT 131 37 CONECT 132 37 CONECT 133 39 CONECT 134 39 CONECT 135 41 CONECT 136 44 CONECT 137 45 CONECT 138 45 CONECT 139 47 CONECT 140 47 CONECT 141 49 CONECT 142 52 CONECT 143 53 CONECT 144 53 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 66 CONECT 157 66 CONECT 158 67 CONECT 159 67 CONECT 160 67 CONECT 161 68 CONECT 162 71 CONECT 163 72 CONECT 164 72 CONECT 165 73 CONECT 166 73 CONECT 167 74 CONECT 168 74 CONECT 169 78 CONECT 170 79 CONECT 171 79 CONECT 172 81 CONECT 173 82 CONECT 174 83 CONECT 175 84 CONECT 176 85 CONECT 177 86 MASTER 0 0 0 0 0 0 0 0 177 0 362 0 END SMILES for NP0018485 (Streptocidin G)[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])C([H])=C([H])C([H])=C1[H])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 NP0018485 (Streptocidin G)InChI=1S/C63H89N13O12/c1-36(2)30-44-57(82)74-49(34-41-22-14-9-15-23-41)63(88)76-29-17-25-50(76)61(86)73-45(31-37(3)4)56(81)71-46(32-39-18-10-7-11-19-39)58(83)72-48(35-52(66)78)59(84)67-43(26-27-51(65)77)55(80)70-47(33-40-20-12-8-13-21-40)60(85)75-53(38(5)6)62(87)68-42(24-16-28-64)54(79)69-44/h7-15,18-23,36-38,42-50,53H,16-17,24-35,64H2,1-6H3,(H2,65,77)(H2,66,78)(H,67,84)(H,68,87)(H,69,79)(H,70,80)(H,71,81)(H,72,83)(H,73,86)(H,74,82)(H,75,85)/t42-,43+,44-,45-,46+,47-,48+,49-,50+,53+/m1/s1 3D Structure for NP0018485 (Streptocidin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H89N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1220.4840 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1219.67537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,6S,9S,12S,15R,18S,21R,24R,27R,32aS)-21-(3-aminopropyl)-6,15,27-tribenzyl-9-(carbamoylmethyl)-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,15R,18S,21R,24R,27R,32aS)-21-(3-aminopropyl)-6,15,27-tribenzyl-9-(carbamoylmethyl)-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)CC1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CC2=CC=CC=C2)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H89N13O12/c1-36(2)30-44-57(82)74-49(34-41-22-14-9-15-23-41)63(88)76-29-17-25-50(76)61(86)73-45(31-37(3)4)56(81)71-46(32-39-18-10-7-11-19-39)58(83)72-48(35-52(66)78)59(84)67-43(26-27-51(65)77)55(80)70-47(33-40-20-12-8-13-21-40)60(85)75-53(38(5)6)62(87)68-42(24-16-28-64)54(79)69-44/h7-15,18-23,36-38,42-50,53H,16-17,24-35,64H2,1-6H3,(H2,65,77)(H2,66,78)(H,67,84)(H,68,87)(H,69,79)(H,70,80)(H,71,81)(H,72,83)(H,73,86)(H,74,82)(H,75,85) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SMUKADKJDIHJBL-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 86086208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
