Showing NP-Card for RES-701-1 (NP0022771)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:56:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022771 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RES-701-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | RES-701-1 is found in Streptomyces. It was first documented in 1994 (PMID: 8175478). Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(3S,10S,13S,16S,25S)-22-acetyl-1,5,8,11,14,17,20,23-octahydroxy-10-[(C-hydroxycarbonimidoyl)methyl]-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-26-oxo-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-3-(1H-indol-3-yl)propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022771 (RES-701-1)
Mrv1652307042108113D
262274 0 0 0 0 999 V2000
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147262 1 0 0 0 0
M END
3D MOL for NP0022771 (RES-701-1)
RDKit 3D
262274 0 0 0 0 0 0 0 0999 V2000
-2.3451 -3.9916 4.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8218 2.3098 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 3.2378 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8362 4.6610 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4814 4.4314 5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5107 3.0432 7.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0596 2.4113 5.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 2.5188 6.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 4.2810 8.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 3.5247 7.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 6.9577 8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 6.3715 9.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9859 10.2639 8.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 11.5403 7.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 8.7792 6.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8075 1.5165 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2997 -0.1138 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
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146260 1 0
146261 1 0
147262 1 0
M END
3D SDF for NP0022771 (RES-701-1)
Mrv1652307042108113D
262274 0 0 0 0 999 V2000
-2.3451 -3.9916 4.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 -3.3043 4.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -3.2511 4.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -2.7543 2.7065 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1333 -2.1795 2.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -2.8085 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -2.6174 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 -3.6498 0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2198 -5.0636 0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 -6.0338 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -7.2459 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -5.7109 -1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5084 -6.8003 -1.4689 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3373 -7.0942 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 -8.0005 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8007 -7.8468 1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0837 -6.8772 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2031 -6.4388 0.8925 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -5.1481 -2.4433 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0267 -5.6880 -3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 -5.0214 -3.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 -6.9253 -4.1466 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1390 -7.8135 -3.7946 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1356 -9.0362 -4.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9505 -9.3010 -5.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -10.5078 -6.2147 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6850 -11.0693 -5.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0531 -12.2868 -5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -12.5984 -4.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3265 -11.7335 -3.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3441 -10.1548 -4.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 -6.7215 -5.5702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0032 -6.1370 -6.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1742 -4.8308 -8.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7043 -3.7209 -6.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -2.8353 -6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 -3.0848 -5.8159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -1.6569 -7.2208 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5034 -0.5588 -6.9940 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -0.2814 -6.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -0.2752 -6.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7475 0.0034 -4.7467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0401 -0.6634 -3.6711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0827 0.1087 -3.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 0.7629 -1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3865 0.0966 -3.4399 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 0.6859 -2.9676 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8497 0.2682 -3.6455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1704 -1.1501 -3.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5766 -2.0919 -2.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 -3.2955 -2.9034 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1524 -3.1036 -3.8058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0553 -3.9941 -4.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9971 -3.6155 -5.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 -2.2983 -5.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0999 -1.3881 -5.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1760 -1.7839 -4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 2.1950 -2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3409 2.8953 -3.7949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 2.6596 -1.6395 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 3.7939 -0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3623 4.7510 -0.5414 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6724 5.3577 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1795 6.5428 -2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 7.1855 -3.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 6.6690 -3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 5.5151 -3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5161 4.8786 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 3.3948 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 2.0913 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5762 4.1422 1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 3.3975 2.6948 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5428 3.5609 2.7926 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1995 2.8500 3.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5967 3.3810 5.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1914 2.5986 6.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3779 1.2602 5.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9791 0.6970 4.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4023 1.4749 3.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3499 3.9079 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6500 4.9369 3.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 3.2893 5.1242 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 3.6167 6.3603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6173 4.2477 7.4255 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2376 5.5484 7.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7199 6.3644 8.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 5.9589 5.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 4.1565 6.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 4.1490 5.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7633 4.6801 7.3956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 5.2107 7.2264 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3641 6.4322 6.3546 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1679 7.5526 6.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6299 8.4808 7.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3881 9.5296 8.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 9.6265 7.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 10.6873 8.3572 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 8.6873 7.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4784 7.6815 6.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 4.1813 6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 3.0308 6.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 4.5354 6.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6594 3.5374 5.4592 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0358 3.7103 5.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0649 2.8051 5.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9193 3.0282 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8667 2.1249 3.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2643 6.2734 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 6.9962 1.5060 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 6.5462 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6367 6.9472 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7898 6.3108 -1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8028 5.5046 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 2.2287 1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9103 -1.0367 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1079 -1.4823 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5143 -3.1416 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7594 0.5539 -4.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6481 0.9347 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 -1.8851 -2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8737 -4.1391 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 -5.0142 -3.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 -4.3096 -5.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1679 -0.3766 -5.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 1.7362 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 4.4789 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8434 5.5624 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6713 4.2504 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0823 6.9996 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9089 8.0959 -3.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 7.1469 -4.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 5.1299 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0426 3.9765 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6603 5.1685 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 2.3098 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0442 3.2378 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8362 4.6610 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4814 4.4314 5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5107 3.0432 7.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 0.6369 6.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1680 -0.3714 4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0960 0.9905 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 2.4113 5.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6126 2.5188 6.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0017 4.2810 8.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4444 3.5247 7.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5432 6.9577 8.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2179 6.3715 9.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 4.7216 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 5.4185 8.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 6.1867 5.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6975 6.7936 6.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 8.4384 8.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9859 10.2639 8.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5817 11.5403 7.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 8.7792 6.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 6.9756 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1233 5.4817 6.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.5564 5.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1346 3.7905 7.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8207 3.9629 3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2331 -0.2895 6.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5579 1.3639 6.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8075 1.5165 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9741 -3.6470 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 -2.8997 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2997 -0.1138 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
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41180 1 0 0 0 0
44181 1 0 0 0 0
44182 1 0 0 0 0
45183 1 0 0 0 0
48184 1 0 0 0 0
48185 1 0 0 0 0
49186 1 6 0 0 0
52187 1 0 0 0 0
53188 1 1 0 0 0
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56191 1 0 0 0 0
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59193 1 0 0 0 0
60194 1 0 0 0 0
61195 1 0 0 0 0
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66197 1 0 0 0 0
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68200 1 0 0 0 0
70201 1 0 0 0 0
71202 1 0 0 0 0
72203 1 0 0 0 0
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81210 1 0 0 0 0
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83212 1 0 0 0 0
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103227 1 0 0 0 0
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120239 1 0 0 0 0
121240 1 6 0 0 0
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122242 1 0 0 0 0
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140254 1 0 0 0 0
140255 1 0 0 0 0
141256 1 0 0 0 0
141257 1 0 0 0 0
145258 1 6 0 0 0
146259 1 0 0 0 0
146260 1 0 0 0 0
146261 1 0 0 0 0
147262 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022771
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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])([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])([H])N([H])C(=O)C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C103H113N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-54,72-83,89,107-109,128-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,89-/m0/s1
> <INCHI_KEY>
QEHKVSXORDXCMU-SOEAEWQVSA-N
> <FORMULA>
C103H113N23O23
> <MOLECULAR_WEIGHT>
2041.175
> <EXACT_MASS>
2039.837966991
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
262
> <JCHEM_AVERAGE_POLARIZABILITY>
208.30703261933482
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aR)-22-acetyl-10-(carbamoylmethyl)-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_LOGP>
-3.523531547792432
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.199825179807181
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887735582256765
> <JCHEM_PKA_STRONGEST_BASIC>
6.742103519155359
> <JCHEM_POLAR_SURFACE_AREA>
713.87
> <JCHEM_REFRACTIVITY>
529.3636000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aR)-22-acetyl-10-(carbamoylmethyl)-16-(3H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022771 (RES-701-1)
RDKit 3D
262274 0 0 0 0 0 0 0 0999 V2000
-2.3451 -3.9916 4.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1884 -3.3043 4.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -3.2511 4.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -2.7543 2.7065 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1333 -2.1795 2.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
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147262 1 0
M END
PDB for NP0022771 (RES-701-1)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.345 -3.992 4.767 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.188 -3.304 4.077 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.147 -3.251 4.688 0.00 0.00 O+0 HETATM 4 C UNK 0 -1.415 -2.754 2.707 0.00 0.00 C+0 HETATM 5 N UNK 0 -0.133 -2.180 2.300 0.00 0.00 N+0 HETATM 6 C UNK 0 0.651 -2.809 1.307 0.00 0.00 C+0 HETATM 7 O UNK 0 1.914 -2.617 1.350 0.00 0.00 O+0 HETATM 8 C UNK 0 0.059 -3.650 0.269 0.00 0.00 C+0 HETATM 9 N UNK 0 0.220 -5.064 0.524 0.00 0.00 N+0 HETATM 10 C UNK 0 -0.507 -6.034 -0.186 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.303 -7.246 0.085 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.498 -5.711 -1.233 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.508 -6.800 -1.469 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.337 -7.094 -0.271 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.364 -8.001 -0.114 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.801 -7.847 1.148 0.00 0.00 N+0 HETATM 17 C UNK 0 -4.084 -6.877 1.778 0.00 0.00 C+0 HETATM 18 N UNK 0 -3.203 -6.439 0.893 0.00 0.00 N+0 HETATM 19 N UNK 0 -0.955 -5.148 -2.443 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.027 -5.688 -3.329 0.00 0.00 C+0 HETATM 21 O UNK 0 1.071 -5.021 -3.487 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.083 -6.925 -4.147 0.00 0.00 C+0 HETATM 23 C UNK 0 1.139 -7.814 -3.795 0.00 0.00 C+0 HETATM 24 C UNK 0 1.136 -9.036 -4.625 0.00 0.00 C+0 HETATM 25 C UNK 0 1.950 -9.301 -5.710 0.00 0.00 C+0 HETATM 26 N UNK 0 1.678 -10.508 -6.215 0.00 0.00 N+0 HETATM 27 C UNK 0 0.685 -11.069 -5.489 0.00 0.00 C+0 HETATM 28 C UNK 0 0.053 -12.287 -5.602 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.943 -12.598 -4.705 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.327 -11.733 -3.699 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.668 -10.520 -3.617 0.00 0.00 C+0 HETATM 32 C UNK 0 0.344 -10.155 -4.498 0.00 0.00 C+0 HETATM 33 N UNK 0 -0.115 -6.721 -5.570 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.003 -6.137 -6.437 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.658 -6.961 -7.234 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.424 -4.748 -6.705 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.451 -4.574 -8.217 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.174 -4.831 -8.851 0.00 0.00 C+0 HETATM 39 N UNK 0 -0.055 -4.789 -10.261 0.00 0.00 N+0 HETATM 40 O UNK 0 0.860 -5.096 -8.199 0.00 0.00 O+0 HETATM 41 N UNK 0 -0.704 -3.721 -6.016 0.00 0.00 N+0 HETATM 42 C UNK 0 0.292 -2.835 -6.366 0.00 0.00 C+0 HETATM 43 O UNK 0 1.454 -3.085 -5.816 0.00 0.00 O+0 HETATM 44 C UNK 0 0.357 -1.657 -7.221 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.503 -0.559 -6.994 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.559 -0.281 -6.141 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.712 -0.275 -6.794 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.748 0.003 -4.747 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.040 -0.663 -3.671 0.00 0.00 C+0 HETATM 50 C UNK 0 0.083 0.109 -3.005 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.261 0.763 -1.999 0.00 0.00 O+0 HETATM 52 N UNK 0 1.387 0.097 -3.440 0.00 0.00 N+0 HETATM 53 C UNK 0 2.574 0.686 -2.968 0.00 0.00 C+0 HETATM 54 C UNK 0 3.850 0.268 -3.646 0.00 0.00 C+0 HETATM 55 C UNK 0 4.170 -1.150 -3.539 0.00 0.00 C+0 HETATM 56 C UNK 0 3.577 -2.092 -2.741 0.00 0.00 C+0 HETATM 57 N UNK 0 4.182 -3.296 -2.903 0.00 0.00 N+0 HETATM 58 C UNK 0 5.152 -3.104 -3.806 0.00 0.00 C+0 HETATM 59 C UNK 0 6.055 -3.994 -4.343 0.00 0.00 C+0 HETATM 60 C UNK 0 6.997 -3.615 -5.297 0.00 0.00 C+0 HETATM 61 C UNK 0 7.015 -2.298 -5.706 0.00 0.00 C+0 HETATM 62 C UNK 0 6.100 -1.388 -5.167 0.00 0.00 C+0 HETATM 63 C UNK 0 5.176 -1.784 -4.225 0.00 0.00 C+0 HETATM 64 C UNK 0 2.676 2.195 -2.854 0.00 0.00 C+0 HETATM 65 O UNK 0 2.341 2.895 -3.795 0.00 0.00 O+0 HETATM 66 N UNK 0 3.161 2.660 -1.640 0.00 0.00 N+0 HETATM 67 C UNK 0 3.515 3.794 -0.896 0.00 0.00 C+0 HETATM 68 C UNK 0 2.362 4.751 -0.541 0.00 0.00 C+0 HETATM 69 C UNK 0 1.672 5.358 -1.644 0.00 0.00 C+0 HETATM 70 C UNK 0 2.180 6.543 -2.215 0.00 0.00 C+0 HETATM 71 C UNK 0 1.532 7.186 -3.261 0.00 0.00 C+0 HETATM 72 C UNK 0 0.366 6.669 -3.769 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.143 5.515 -3.226 0.00 0.00 C+0 HETATM 74 C UNK 0 0.516 4.879 -2.174 0.00 0.00 C+0 HETATM 75 C UNK 0 4.076 3.395 0.417 0.00 0.00 C+0 HETATM 76 O UNK 0 4.118 2.091 0.653 0.00 0.00 O+0 HETATM 77 N UNK 0 4.576 4.142 1.479 0.00 0.00 N+0 HETATM 78 C UNK 0 5.060 3.397 2.695 0.00 0.00 C+0 HETATM 79 C UNK 0 6.543 3.561 2.793 0.00 0.00 C+0 HETATM 80 C UNK 0 7.199 2.850 3.884 0.00 0.00 C+0 HETATM 81 C UNK 0 7.597 3.381 5.067 0.00 0.00 C+0 HETATM 82 C UNK 0 8.191 2.599 6.075 0.00 0.00 C+0 HETATM 83 C UNK 0 8.378 1.260 5.866 0.00 0.00 C+0 HETATM 84 C UNK 0 7.979 0.697 4.659 0.00 0.00 C+0 HETATM 85 C UNK 0 7.402 1.475 3.687 0.00 0.00 C+0 HETATM 86 C UNK 0 4.350 3.908 3.871 0.00 0.00 C+0 HETATM 87 O UNK 0 3.650 4.937 3.705 0.00 0.00 O+0 HETATM 88 N UNK 0 4.437 3.289 5.124 0.00 0.00 N+0 HETATM 89 C UNK 0 3.811 3.617 6.360 0.00 0.00 C+0 HETATM 90 C UNK 0 4.617 4.248 7.426 0.00 0.00 C+0 HETATM 91 C UNK 0 5.238 5.548 7.130 0.00 0.00 C+0 HETATM 92 N UNK 0 5.720 6.364 8.204 0.00 0.00 N+0 HETATM 93 O UNK 0 5.351 5.959 5.976 0.00 0.00 O+0 HETATM 94 C UNK 0 2.456 4.157 6.271 0.00 0.00 C+0 HETATM 95 O UNK 0 1.883 4.149 5.131 0.00 0.00 O+0 HETATM 96 N UNK 0 1.763 4.680 7.396 0.00 0.00 N+0 HETATM 97 C UNK 0 0.409 5.211 7.226 0.00 0.00 C+0 HETATM 98 C UNK 0 0.364 6.432 6.355 0.00 0.00 C+0 HETATM 99 C UNK 0 1.168 7.553 6.872 0.00 0.00 C+0 HETATM 100 C UNK 0 0.630 8.481 7.720 0.00 0.00 C+0 HETATM 101 C UNK 0 1.388 9.530 8.230 0.00 0.00 C+0 HETATM 102 C UNK 0 2.718 9.627 7.864 0.00 0.00 C+0 HETATM 103 O UNK 0 3.521 10.687 8.357 0.00 0.00 O+0 HETATM 104 C UNK 0 3.249 8.687 7.011 0.00 0.00 C+0 HETATM 105 C UNK 0 2.478 7.681 6.534 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.477 4.181 6.591 0.00 0.00 C+0 HETATM 107 O UNK 0 -0.073 3.031 6.479 0.00 0.00 O+0 HETATM 108 N UNK 0 -1.770 4.535 6.118 0.00 0.00 N+0 HETATM 109 C UNK 0 -2.659 3.537 5.459 0.00 0.00 C+0 HETATM 110 C UNK 0 -4.036 3.710 5.876 0.00 0.00 C+0 HETATM 111 C UNK 0 -5.065 2.805 5.356 0.00 0.00 C+0 HETATM 112 C UNK 0 -5.919 3.028 4.313 0.00 0.00 C+0 HETATM 113 C UNK 0 -6.867 2.125 3.907 0.00 0.00 C+0 HETATM 114 C UNK 0 -7.009 0.908 4.555 0.00 0.00 C+0 HETATM 115 O UNK 0 -7.953 -0.025 4.171 0.00 0.00 O+0 HETATM 116 C UNK 0 -6.155 0.650 5.628 0.00 0.00 C+0 HETATM 117 C UNK 0 -5.215 1.568 6.014 0.00 0.00 C+0 HETATM 118 C UNK 0 -2.240 3.532 4.064 0.00 0.00 C+0 HETATM 119 O UNK 0 -1.224 4.296 3.781 0.00 0.00 O+0 HETATM 120 N UNK 0 -2.750 2.838 2.966 0.00 0.00 N+0 HETATM 121 C UNK 0 -2.117 2.996 1.673 0.00 0.00 C+0 HETATM 122 C UNK 0 -1.822 4.361 1.202 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.911 5.312 1.020 0.00 0.00 C+0 HETATM 124 C UNK 0 -3.264 6.273 1.956 0.00 0.00 C+0 HETATM 125 N UNK 0 -4.308 6.996 1.506 0.00 0.00 N+0 HETATM 126 C UNK 0 -4.656 6.546 0.298 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.637 6.947 -0.582 0.00 0.00 C+0 HETATM 128 C UNK 0 -5.790 6.311 -1.815 0.00 0.00 C+0 HETATM 129 C UNK 0 -4.936 5.279 -2.114 0.00 0.00 C+0 HETATM 130 C UNK 0 -3.960 4.880 -1.235 0.00 0.00 C+0 HETATM 131 C UNK 0 -3.803 5.505 -0.017 0.00 0.00 C+0 HETATM 132 C UNK 0 -0.818 2.229 1.696 0.00 0.00 C+0 HETATM 133 O UNK 0 -0.529 1.587 2.757 0.00 0.00 O+0 HETATM 134 O UNK 0 0.033 2.196 0.645 0.00 0.00 O+0 HETATM 135 N UNK 0 -1.949 -1.173 -2.671 0.00 0.00 N+0 HETATM 136 C UNK 0 -3.280 -0.867 -2.363 0.00 0.00 C+0 HETATM 137 O UNK 0 -4.227 -1.735 -2.534 0.00 0.00 O+0 HETATM 138 C UNK 0 -3.816 0.409 -1.824 0.00 0.00 C+0 HETATM 139 C UNK 0 -4.819 0.923 -2.865 0.00 0.00 C+0 HETATM 140 C UNK 0 -5.893 1.621 -2.082 0.00 0.00 C+0 HETATM 141 C UNK 0 -5.465 1.433 -0.640 0.00 0.00 C+0 HETATM 142 N UNK 0 -4.764 0.145 -0.728 0.00 0.00 N+0 HETATM 143 C UNK 0 -4.910 -1.037 -0.022 0.00 0.00 C+0 HETATM 144 O UNK 0 -6.108 -1.482 0.139 0.00 0.00 O+0 HETATM 145 C UNK 0 -3.858 -1.893 0.594 0.00 0.00 C+0 HETATM 146 C UNK 0 -4.514 -3.142 1.141 0.00 0.00 C+0 HETATM 147 N UNK 0 -3.209 -1.192 1.670 0.00 0.00 N+0 HETATM 148 C UNK 0 -2.468 -1.717 2.726 0.00 0.00 C+0 HETATM 149 O UNK 0 -2.749 -1.224 3.887 0.00 0.00 O+0 HETATM 150 H UNK 0 -2.037 -5.051 4.994 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.159 -4.084 4.035 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.641 -3.457 5.674 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.604 -3.611 2.063 0.00 0.00 H+0 HETATM 154 H UNK 0 0.152 -1.293 2.790 0.00 0.00 H+0 HETATM 155 H UNK 0 0.617 -3.429 -0.683 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.004 -3.411 0.092 0.00 0.00 H+0 HETATM 157 H UNK 0 0.898 -5.329 1.270 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.136 -4.900 -0.724 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.936 -7.751 -1.652 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.171 -6.541 -2.294 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.712 -8.676 -0.868 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.225 -6.537 2.803 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.512 -5.656 1.136 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.312 -4.166 -2.706 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.944 -7.579 -3.801 0.00 0.00 H+0 HETATM 166 H UNK 0 2.086 -7.271 -4.010 0.00 0.00 H+0 HETATM 167 H UNK 0 1.196 -8.009 -2.712 0.00 0.00 H+0 HETATM 168 H UNK 0 2.708 -8.595 -6.075 0.00 0.00 H+0 HETATM 169 H UNK 0 2.169 -10.900 -7.037 0.00 0.00 H+0 HETATM 170 H UNK 0 0.353 -12.957 -6.378 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.453 -13.553 -4.768 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.099 -11.975 -3.004 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.901 -9.787 -2.850 0.00 0.00 H+0 HETATM 174 H UNK 0 0.778 -7.141 -6.061 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.513 -4.685 -6.365 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.871 -3.539 -8.394 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.225 -5.247 -8.636 0.00 0.00 H+0 HETATM 178 H UNK 0 0.838 -4.504 -10.698 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.820 -5.034 -10.929 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.036 -3.670 -4.989 0.00 0.00 H+0 HETATM 181 H UNK 0 0.211 -2.039 -8.286 0.00 0.00 H+0 HETATM 182 H UNK 0 1.414 -1.240 -7.301 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.261 0.265 -7.689 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.665 1.133 -4.591 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.859 -0.151 -4.536 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.471 -1.589 -4.023 0.00 0.00 H+0 HETATM 187 H UNK 0 1.585 -0.499 -4.374 0.00 0.00 H+0 HETATM 188 H UNK 0 2.676 0.394 -1.847 0.00 0.00 H+0 HETATM 189 H UNK 0 3.759 0.554 -4.731 0.00 0.00 H+0 HETATM 190 H UNK 0 4.648 0.935 -3.261 0.00 0.00 H+0 HETATM 191 H UNK 0 2.729 -1.885 -2.079 0.00 0.00 H+0 HETATM 192 H UNK 0 3.874 -4.139 -2.373 0.00 0.00 H+0 HETATM 193 H UNK 0 6.021 -5.014 -3.990 0.00 0.00 H+0 HETATM 194 H UNK 0 7.706 -4.310 -5.724 0.00 0.00 H+0 HETATM 195 H UNK 0 7.743 -2.011 -6.436 0.00 0.00 H+0 HETATM 196 H UNK 0 6.168 -0.377 -5.519 0.00 0.00 H+0 HETATM 197 H UNK 0 3.354 1.736 -0.977 0.00 0.00 H+0 HETATM 198 H UNK 0 4.236 4.479 -1.423 0.00 0.00 H+0 HETATM 199 H UNK 0 2.843 5.562 0.074 0.00 0.00 H+0 HETATM 200 H UNK 0 1.671 4.250 0.192 0.00 0.00 H+0 HETATM 201 H UNK 0 3.082 7.000 -1.860 0.00 0.00 H+0 HETATM 202 H UNK 0 1.909 8.096 -3.714 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.161 7.147 -4.612 0.00 0.00 H+0 HETATM 204 H UNK 0 -1.053 5.130 -3.649 0.00 0.00 H+0 HETATM 205 H UNK 0 0.043 3.977 -1.803 0.00 0.00 H+0 HETATM 206 H UNK 0 4.660 5.168 1.540 0.00 0.00 H+0 HETATM 207 H UNK 0 4.822 2.310 2.516 0.00 0.00 H+0 HETATM 208 H UNK 0 7.044 3.238 1.827 0.00 0.00 H+0 HETATM 209 H UNK 0 6.836 4.661 2.836 0.00 0.00 H+0 HETATM 210 H UNK 0 7.481 4.431 5.314 0.00 0.00 H+0 HETATM 211 H UNK 0 8.511 3.043 7.015 0.00 0.00 H+0 HETATM 212 H UNK 0 8.846 0.637 6.643 0.00 0.00 H+0 HETATM 213 H UNK 0 8.168 -0.371 4.571 0.00 0.00 H+0 HETATM 214 H UNK 0 7.096 0.991 2.760 0.00 0.00 H+0 HETATM 215 H UNK 0 5.060 2.411 5.158 0.00 0.00 H+0 HETATM 216 H UNK 0 3.613 2.519 6.815 0.00 0.00 H+0 HETATM 217 H UNK 0 4.002 4.281 8.367 0.00 0.00 H+0 HETATM 218 H UNK 0 5.444 3.525 7.730 0.00 0.00 H+0 HETATM 219 H UNK 0 6.543 6.958 8.129 0.00 0.00 H+0 HETATM 220 H UNK 0 5.218 6.372 9.142 0.00 0.00 H+0 HETATM 221 H UNK 0 2.165 4.722 8.350 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.029 5.418 8.201 0.00 0.00 H+0 HETATM 223 H UNK 0 0.610 6.187 5.295 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.698 6.794 6.341 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.425 8.438 8.009 0.00 0.00 H+0 HETATM 226 H UNK 0 0.986 10.264 8.893 0.00 0.00 H+0 HETATM 227 H UNK 0 3.582 11.540 7.844 0.00 0.00 H+0 HETATM 228 H UNK 0 4.289 8.779 6.729 0.00 0.00 H+0 HETATM 229 H UNK 0 2.931 6.976 5.851 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.123 5.482 6.212 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.255 2.556 5.888 0.00 0.00 H+0 HETATM 232 H UNK 0 -4.370 4.754 5.539 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.135 3.791 7.004 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.821 3.963 3.790 0.00 0.00 H+0 HETATM 235 H UNK 0 -7.548 2.324 3.075 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.776 -0.751 3.499 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.233 -0.290 6.168 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.558 1.364 6.855 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.579 2.172 2.996 0.00 0.00 H+0 HETATM 240 H UNK 0 -2.732 2.496 0.914 0.00 0.00 H+0 HETATM 241 H UNK 0 -1.420 4.195 0.132 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.915 4.774 1.706 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.780 6.431 2.893 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.762 7.781 2.021 0.00 0.00 H+0 HETATM 245 H UNK 0 -6.303 7.760 -0.370 0.00 0.00 H+0 HETATM 246 H UNK 0 -6.585 6.630 -2.487 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.074 4.816 -3.094 0.00 0.00 H+0 HETATM 248 H UNK 0 -3.295 4.072 -1.492 0.00 0.00 H+0 HETATM 249 H UNK 0 0.808 1.517 0.580 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.544 -1.952 -2.042 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.072 1.160 -1.575 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.354 1.617 -3.560 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.275 0.076 -3.417 0.00 0.00 H+0 HETATM 254 H UNK 0 -6.885 1.170 -2.274 0.00 0.00 H+0 HETATM 255 H UNK 0 -5.944 2.680 -2.359 0.00 0.00 H+0 HETATM 256 H UNK 0 -6.355 1.383 -0.017 0.00 0.00 H+0 HETATM 257 H UNK 0 -4.761 2.256 -0.429 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.056 -2.131 -0.139 0.00 0.00 H+0 HETATM 259 H UNK 0 -4.745 -3.778 0.263 0.00 0.00 H+0 HETATM 260 H UNK 0 -3.974 -3.647 1.925 0.00 0.00 H+0 HETATM 261 H UNK 0 -5.521 -2.900 1.597 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.300 -0.114 1.657 0.00 0.00 H+0 CONECT 1 2 150 151 152 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 148 153 CONECT 5 4 6 154 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 155 156 CONECT 9 8 10 157 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 19 158 CONECT 13 12 14 159 160 CONECT 14 13 15 18 CONECT 15 14 16 161 CONECT 16 15 17 CONECT 17 16 18 162 CONECT 18 17 14 163 CONECT 19 12 20 164 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 33 165 CONECT 23 22 24 166 167 CONECT 24 23 25 32 CONECT 25 24 26 168 CONECT 26 25 27 169 CONECT 27 26 28 32 CONECT 28 27 29 170 CONECT 29 28 30 171 CONECT 30 29 31 172 CONECT 31 30 32 173 CONECT 32 31 24 27 CONECT 33 22 34 174 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 175 CONECT 37 36 38 176 177 CONECT 38 37 39 40 CONECT 39 38 178 179 CONECT 40 38 CONECT 41 36 42 180 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 181 182 CONECT 45 44 46 183 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 184 185 CONECT 49 48 50 135 186 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 187 CONECT 53 52 54 64 188 CONECT 54 53 55 189 190 CONECT 55 54 56 63 CONECT 56 55 57 191 CONECT 57 56 58 192 CONECT 58 57 59 63 CONECT 59 58 60 193 CONECT 60 59 61 194 CONECT 61 60 62 195 CONECT 62 61 63 196 CONECT 63 62 55 58 CONECT 64 53 65 66 CONECT 65 64 CONECT 66 64 67 197 CONECT 67 66 68 75 198 CONECT 68 67 69 199 200 CONECT 69 68 70 74 CONECT 70 69 71 201 CONECT 71 70 72 202 CONECT 72 71 73 203 CONECT 73 72 74 204 CONECT 74 73 69 205 CONECT 75 67 76 77 CONECT 76 75 CONECT 77 75 78 206 CONECT 78 77 79 86 207 CONECT 79 78 80 208 209 CONECT 80 79 81 85 CONECT 81 80 82 210 CONECT 82 81 83 211 CONECT 83 82 84 212 CONECT 84 83 85 213 CONECT 85 84 80 214 CONECT 86 78 87 88 CONECT 87 86 CONECT 88 86 89 215 CONECT 89 88 90 94 216 CONECT 90 89 91 217 218 CONECT 91 90 92 93 CONECT 92 91 219 220 CONECT 93 91 CONECT 94 89 95 96 CONECT 95 94 CONECT 96 94 97 221 CONECT 97 96 98 106 222 CONECT 98 97 99 223 224 CONECT 99 98 100 105 CONECT 100 99 101 225 CONECT 101 100 102 226 CONECT 102 101 103 104 CONECT 103 102 227 CONECT 104 102 105 228 CONECT 105 104 99 229 CONECT 106 97 107 108 CONECT 107 106 CONECT 108 106 109 230 CONECT 109 108 110 118 231 CONECT 110 109 111 232 233 CONECT 111 110 112 117 CONECT 112 111 113 234 CONECT 113 112 114 235 CONECT 114 113 115 116 CONECT 115 114 236 CONECT 116 114 117 237 CONECT 117 116 111 238 CONECT 118 109 119 120 CONECT 119 118 CONECT 120 118 121 239 CONECT 121 120 122 132 240 CONECT 122 121 123 241 242 CONECT 123 122 124 131 CONECT 124 123 125 243 CONECT 125 124 126 244 CONECT 126 125 127 131 CONECT 127 126 128 245 CONECT 128 127 129 246 CONECT 129 128 130 247 CONECT 130 129 131 248 CONECT 131 130 123 126 CONECT 132 121 133 134 CONECT 133 132 CONECT 134 132 249 CONECT 135 49 136 250 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 139 142 251 CONECT 139 138 140 252 253 CONECT 140 139 141 254 255 CONECT 141 140 142 256 257 CONECT 142 141 143 138 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 146 147 258 CONECT 146 145 259 260 261 CONECT 147 145 148 262 CONECT 148 147 149 4 CONECT 149 148 CONECT 150 1 CONECT 151 1 CONECT 152 1 CONECT 153 4 CONECT 154 5 CONECT 155 8 CONECT 156 8 CONECT 157 9 CONECT 158 12 CONECT 159 13 CONECT 160 13 CONECT 161 15 CONECT 162 17 CONECT 163 18 CONECT 164 19 CONECT 165 22 CONECT 166 23 CONECT 167 23 CONECT 168 25 CONECT 169 26 CONECT 170 28 CONECT 171 29 CONECT 172 30 CONECT 173 31 CONECT 174 33 CONECT 175 36 CONECT 176 37 CONECT 177 37 CONECT 178 39 CONECT 179 39 CONECT 180 41 CONECT 181 44 CONECT 182 44 CONECT 183 45 CONECT 184 48 CONECT 185 48 CONECT 186 49 CONECT 187 52 CONECT 188 53 CONECT 189 54 CONECT 190 54 CONECT 191 56 CONECT 192 57 CONECT 193 59 CONECT 194 60 CONECT 195 61 CONECT 196 62 CONECT 197 66 CONECT 198 67 CONECT 199 68 CONECT 200 68 CONECT 201 70 CONECT 202 71 CONECT 203 72 CONECT 204 73 CONECT 205 74 CONECT 206 77 CONECT 207 78 CONECT 208 79 CONECT 209 79 CONECT 210 81 CONECT 211 82 CONECT 212 83 CONECT 213 84 CONECT 214 85 CONECT 215 88 CONECT 216 89 CONECT 217 90 CONECT 218 90 CONECT 219 92 CONECT 220 92 CONECT 221 96 CONECT 222 97 CONECT 223 98 CONECT 224 98 CONECT 225 100 CONECT 226 101 CONECT 227 103 CONECT 228 104 CONECT 229 105 CONECT 230 108 CONECT 231 109 CONECT 232 110 CONECT 233 110 CONECT 234 112 CONECT 235 113 CONECT 236 115 CONECT 237 116 CONECT 238 117 CONECT 239 120 CONECT 240 121 CONECT 241 122 CONECT 242 122 CONECT 243 124 CONECT 244 125 CONECT 245 127 CONECT 246 128 CONECT 247 129 CONECT 248 130 CONECT 249 134 CONECT 250 135 CONECT 251 138 CONECT 252 139 CONECT 253 139 CONECT 254 140 CONECT 255 140 CONECT 256 141 CONECT 257 141 CONECT 258 145 CONECT 259 146 CONECT 260 146 CONECT 261 146 CONECT 262 147 MASTER 0 0 0 0 0 0 0 0 262 0 548 0 END SMILES for NP0022771 (RES-701-1)[H]OC(=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])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([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])([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])([H])N([H])C(=O)C1([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C1=C([H])N=C([H])N1[H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0022771 (RES-701-1)InChI=1S/C103H113N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-54,72-83,89,107-109,128-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,89-/m0/s1 3D Structure for NP0022771 (RES-701-1) | 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| Synonyms |
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| Chemical Formula | C103H113N23O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2041.1750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2039.83797 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aR)-22-acetyl-10-(carbamoylmethyl)-16-[(1H-imidazol-5-yl)methyl]-13-[(1H-indol-3-yl)methyl]-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(3S,10S,13S,16S,22S,25S,30aR)-22-acetyl-10-(carbamoylmethyl)-16-(3H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-25-methyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-3-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1NC(=O)C(NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)C[C@H](NC(=O)C2CCCN2C1=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O)C(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C103H113N23O23/c1-54-102(147)126-35-15-26-83(126)100(145)123-81(46-86(132)110-51-87(133)114-79(44-84(104)130)97(142)119-77(41-61-48-108-70-24-13-10-21-67(61)70)96(141)121-78(43-63-50-106-53-112-63)90(135)111-52-88(134)125-89(55(2)127)101(146)113-54)99(144)120-76(40-60-47-107-69-23-12-9-20-66(60)69)95(140)117-72(36-56-16-5-3-6-17-56)91(136)115-73(37-57-18-7-4-8-19-57)93(138)122-80(45-85(105)131)98(143)118-74(38-58-27-31-64(128)32-28-58)92(137)116-75(39-59-29-33-65(129)34-30-59)94(139)124-82(103(148)149)42-62-49-109-71-25-14-11-22-68(62)71/h3-14,16-25,27-34,47-50,53-54,72-83,89,107-109,128-129H,15,26,35-46,51-52H2,1-2H3,(H2,104,130)(H2,105,131)(H,106,112)(H,110,132)(H,111,135)(H,113,146)(H,114,133)(H,115,136)(H,116,137)(H,117,140)(H,118,143)(H,119,142)(H,120,144)(H,121,141)(H,122,138)(H,123,145)(H,124,139)(H,125,134)(H,148,149)/t54-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83?,89?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QEHKVSXORDXCMU-SOEAEWQVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012158 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442670 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586488 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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