Showing NP-Card for BI-32169 (NP0005513)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:44:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:13 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005513 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | BI-32169 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | BI-32169 is found in Streptomyces. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-4-[(2S)-butan-2-yl]-2,11,14,17,20,29,32,35,44,47,50,59,62,65,68-pentadecahydroxy-19-[(C-hydroxycarbonimidoyl)methyl]-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris[(1H-indol-3-yl)methyl]-34-methyl-57-(2-methylpropyl)-5,23,56,74-tetraoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecaazahexacyclo[40.21.11.0⁶,¹⁰.0²⁴,²⁸.0⁵¹,⁵⁵.0⁶⁹,⁷³]Tetraheptaconta-2,11,14,17,20,29,32,35,43,46,49,58,61,64,67-pentadecaene-37-carboxylic acid (PMID: 15387654) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005513 (BI-32169)
Mrv1652307012118033D
269280 0 0 0 0 999 V2000
2.4013 -8.9995 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -8.9794 0.9487 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0005513 (BI-32169)
RDKit 3D
269280 0 0 0 0 0 0 0 0999 V2000
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141268 1 0
144269 1 0
M END
3D SDF for NP0005513 (BI-32169)
Mrv1652307012118033D
269280 0 0 0 0 999 V2000
2.4013 -8.9995 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7830 -8.9794 0.9487 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6265 -8.0176 0.7596 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2029 -8.2634 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0024 -6.5818 0.8193 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5993 -6.3286 2.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6145 -5.4060 2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -4.9249 3.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6436 -4.9037 1.4750 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4634 -5.9808 0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9782 -5.4766 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 -5.0728 -1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 -5.4098 -0.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 -4.7345 -0.1234 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7475 -3.4748 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0367 -3.1822 -1.8244 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7330 -2.5532 -0.4464 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1414 -2.8404 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8664 -3.2105 -1.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4566 -4.4235 -2.2876 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.2551 -4.4461 -3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8391 -1.7708 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6490 -0.7222 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0767 -0.4016 0.2969 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5623 -0.3191 -1.1527 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3991 0.2774 -1.9182 C 0 0 2 0 0 0 0 0 0 0 0 0
11.3468 0.3877 -0.8438 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.4068 5.0502 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.6461 3.7701 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1140 4.8015 0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 3.5263 0.3273 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3520 3.2276 -0.7371 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5360 4.4334 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2176 4.6483 -0.5343 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7839 4.5172 0.8348 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6047 5.9304 1.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8505 6.3350 1.5718 S 0 0 0 0 0 0 0 0 0 0 0 0
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2.5166 3.7475 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 4.1685 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 2.6183 1.7482 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9905 1.4170 3.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4080 1.3447 3.2660 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6279 0.6012 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -1.0655 1.3658 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -1.7704 1.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1734 -0.8604 0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8143 -0.2141 -0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 -2.6465 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 -2.0716 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5979 -4.0407 2.1719 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6453 -9.1653 3.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0180 -9.9566 2.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1046 -8.2090 2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 -8.8117 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -10.0342 0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 -8.3241 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -7.3189 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 -9.0229 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8272 -8.6821 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7207 -6.2892 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 -6.8834 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1240 -4.3375 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3353 -6.2082 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -6.9369 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5786 -5.8928 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0391 -4.5638 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2057 -5.4676 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3832 -1.5517 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1423 -3.7994 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9288 -2.3792 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9572 -3.3481 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3823 -4.2765 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5472 -5.5629 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4911 -6.2843 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6548 -6.3380 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6798 -3.8650 -4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3654 -5.4705 -3.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2343 -3.9385 -3.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5964 -1.1007 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0342 0.6437 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8670 -1.2928 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3776 0.4427 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0263 -0.3438 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6531 1.2964 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6877 1.3021 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1764 1.3481 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6004 2.9912 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7009 3.0634 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0371 3.6449 -2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7568 6.4157 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5115 8.2780 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1814 8.3481 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0776 6.9410 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8602 4.5003 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7357 3.4603 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8476 3.5665 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8634 2.9354 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 2.3526 -0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 4.9382 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 4.0308 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 6.0692 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 6.6807 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1738 6.1827 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 5.7513 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3584 7.2339 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1563 9.5401 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0544 8.1821 -2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6068 6.1326 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 4.3827 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4083 5.5929 -4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 5.3838 -3.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6829 7.4137 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 6.3072 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 7.6072 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6642 7.7313 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1699 9.5467 -1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9358 11.3652 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4323 11.9762 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9427 11.2277 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4094 9.2612 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3196 7.9902 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5955 5.2155 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3264 4.4324 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7156 5.6971 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5584 5.7040 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6419 3.7748 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9648 4.8593 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6571 3.5565 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5048 2.3443 4.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2015 2.0887 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4541 1.3152 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6231 0.0176 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0847 -0.2440 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2367 1.1395 1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1804 3.0468 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1077 -0.2486 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0876 -2.9693 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4321 -1.4353 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2398 -0.7887 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1547 -4.6587 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5523 -3.3547 -3.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7987 -2.2050 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4246 -4.7160 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8378 -5.1969 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3662 -5.7600 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6200 -8.2443 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1459 -10.1587 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8972 -10.4345 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9826 -9.1707 -4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4350 -6.7720 -4.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8120 -5.6007 -2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9003 -5.1684 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6334 -6.8922 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 -5.4335 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -4.2531 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1192 -6.7050 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4119 -8.1301 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 -7.7675 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9037 -7.1387 3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -6.1821 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -5.0477 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 -4.4644 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 3.0719 3.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 1.5106 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5446 0.4132 3.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 1.9769 4.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9562 2.2530 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 0.4797 3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1344 1.7962 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0758 -1.6955 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8732 -2.4728 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 -1.5132 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5008 -0.1241 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -0.5334 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 -4.5604 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 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 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
18 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
33 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
56 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
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
68 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
90 92 1 0 0 0 0
89 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
98100 2 0 0 0 0
96101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
104115 1 0 0 0 0
115116 1 0 0 0 0
116117 2 0 0 0 0
116118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 2 0 0 0 0
120122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
51129 1 0 0 0 0
129130 2 0 0 0 0
129131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
134135 1 0 0 0 0
135136 1 0 0 0 0
136137 2 0 0 0 0
136138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
140141 1 0 0 0 0
139142 1 0 0 0 0
142143 2 0 0 0 0
142144 1 0 0 0 0
127 5 1 0 0 0 0
135131 1 0 0 0 0
144 9 1 0 0 0 0
29 25 1 0 0 0 0
43 35 1 0 0 0 0
78 70 1 0 0 0 0
86 82 1 0 0 0 0
114106 1 0 0 0 0
126122 1 0 0 0 0
43 38 1 0 0 0 0
78 73 1 0 0 0 0
114109 1 0 0 0 0
1145 1 0 0 0 0
1146 1 0 0 0 0
1147 1 0 0 0 0
2148 1 0 0 0 0
2149 1 0 0 0 0
3150 1 1 0 0 0
4151 1 0 0 0 0
4152 1 0 0 0 0
4153 1 0 0 0 0
5154 1 6 0 0 0
6155 1 0 0 0 0
9156 1 6 0 0 0
10157 1 0 0 0 0
10158 1 0 0 0 0
13159 1 0 0 0 0
14160 1 0 0 0 0
14161 1 0 0 0 0
17162 1 0 0 0 0
18163 1 1 0 0 0
19164 1 0 0 0 0
19165 1 0 0 0 0
20166 1 6 0 0 0
21167 1 0 0 0 0
21168 1 0 0 0 0
21169 1 0 0 0 0
22170 1 0 0 0 0
22171 1 0 0 0 0
22172 1 0 0 0 0
26173 1 0 0 0 0
26174 1 0 0 0 0
27175 1 0 0 0 0
27176 1 0 0 0 0
28177 1 0 0 0 0
28178 1 0 0 0 0
29179 1 1 0 0 0
32180 1 0 0 0 0
33181 1 1 0 0 0
34182 1 0 0 0 0
34183 1 0 0 0 0
36184 1 0 0 0 0
37185 1 0 0 0 0
39186 1 0 0 0 0
40187 1 0 0 0 0
41188 1 0 0 0 0
42189 1 0 0 0 0
46190 1 0 0 0 0
47191 1 0 0 0 0
47192 1 0 0 0 0
50193 1 0 0 0 0
51194 1 1 0 0 0
52195 1 0 0 0 0
52196 1 0 0 0 0
55197 1 0 0 0 0
55198 1 0 0 0 0
56199 1 1 0 0 0
59200 1 0 0 0 0
60201 1 0 0 0 0
63202 1 1 0 0 0
64203 1 0 0 0 0
64204 1 0 0 0 0
64205 1 0 0 0 0
65206 1 0 0 0 0
68207 1 1 0 0 0
69208 1 0 0 0 0
69209 1 0 0 0 0
71210 1 0 0 0 0
72211 1 0 0 0 0
74212 1 0 0 0 0
75213 1 0 0 0 0
76214 1 0 0 0 0
77215 1 0 0 0 0
79216 1 0 0 0 0
82217 1 6 0 0 0
83218 1 0 0 0 0
83219 1 0 0 0 0
84220 1 0 0 0 0
84221 1 0 0 0 0
85222 1 0 0 0 0
85223 1 0 0 0 0
89224 1 6 0 0 0
90225 1 6 0 0 0
91226 1 0 0 0 0
91227 1 0 0 0 0
91228 1 0 0 0 0
92229 1 0 0 0 0
93230 1 0 0 0 0
96231 1 6 0 0 0
97232 1 0 0 0 0
97233 1 0 0 0 0
99234 1 0 0 0 0
99235 1 0 0 0 0
101236 1 0 0 0 0
104237 1 6 0 0 0
105238 1 0 0 0 0
105239 1 0 0 0 0
107240 1 0 0 0 0
108241 1 0 0 0 0
110242 1 0 0 0 0
111243 1 0 0 0 0
112244 1 0 0 0 0
113245 1 0 0 0 0
115246 1 0 0 0 0
118247 1 0 0 0 0
118248 1 0 0 0 0
119249 1 0 0 0 0
122250 1 6 0 0 0
123251 1 0 0 0 0
123252 1 0 0 0 0
124253 1 0 0 0 0
124254 1 0 0 0 0
125255 1 0 0 0 0
125256 1 0 0 0 0
132257 1 0 0 0 0
132258 1 0 0 0 0
133259 1 0 0 0 0
133260 1 0 0 0 0
134261 1 0 0 0 0
134262 1 0 0 0 0
135263 1 6 0 0 0
138264 1 0 0 0 0
139265 1 6 0 0 0
140266 1 0 0 0 0
140267 1 0 0 0 0
141268 1 0 0 0 0
144269 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005513
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([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])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C6([H])[H])C([H])([H])C4=C([H])N([H])C6=C([H])C([H])=C([H])C([H])=C46)C([H])([H])SSC1([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])[C@]([H])(O[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])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1
> <INCHI_KEY>
AIWISRBXXSPKOW-VJFZWUEESA-N
> <FORMULA>
C95H125N23O24S2
> <MOLECULAR_WEIGHT>
2037.3
> <EXACT_MASS>
2035.870924345
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
269
> <JCHEM_AVERAGE_POLARIZABILITY>
211.51209521671842
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-4-[(2S)-butan-2-yl]-19-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris[(1H-indol-3-yl)methyl]-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecaazahexacyclo[40.21.11.0^{6,10}.0^{24,28}.0^{51,55}.0^{69,73}]tetraheptacontane-37-carboxylic acid
> <JCHEM_LOGP>
-6.941325114666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.174204457151808
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.367837228266199
> <JCHEM_POLAR_SURFACE_AREA>
685.9600000000002
> <JCHEM_REFRACTIVITY>
515.5884
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-4-[(2S)-butan-2-yl]-19-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris(1H-indol-3-ylmethyl)-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecaazahexacyclo[40.21.11.0^{6,10}.0^{24,28}.0^{51,55}.0^{69,73}]tetraheptacontane-37-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005513 (BI-32169)
RDKit 3D
269280 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0005513 (BI-32169)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.401 -8.999 2.305 0.00 0.00 C+0 HETATM 2 C UNK 0 1.783 -8.979 0.949 0.00 0.00 C+0 HETATM 3 C UNK 0 0.627 -8.018 0.760 0.00 0.00 C+0 HETATM 4 C UNK 0 0.203 -8.263 -0.714 0.00 0.00 C+0 HETATM 5 C UNK 0 1.002 -6.582 0.819 0.00 0.00 C+0 HETATM 6 N UNK 0 1.599 -6.329 2.146 0.00 0.00 N+0 HETATM 7 C UNK 0 2.615 -5.406 2.417 0.00 0.00 C+0 HETATM 8 O UNK 0 2.683 -4.925 3.610 0.00 0.00 O+0 HETATM 9 C UNK 0 3.644 -4.904 1.475 0.00 0.00 C+0 HETATM 10 C UNK 0 4.463 -5.981 0.830 0.00 0.00 C+0 HETATM 11 C UNK 0 4.978 -5.477 -0.465 0.00 0.00 C+0 HETATM 12 O UNK 0 4.074 -5.073 -1.279 0.00 0.00 O+0 HETATM 13 N UNK 0 6.327 -5.410 -0.856 0.00 0.00 N+0 HETATM 14 C UNK 0 7.390 -4.734 -0.123 0.00 0.00 C+0 HETATM 15 C UNK 0 7.747 -3.475 -0.782 0.00 0.00 C+0 HETATM 16 O UNK 0 7.037 -3.182 -1.824 0.00 0.00 O+0 HETATM 17 N UNK 0 8.733 -2.553 -0.446 0.00 0.00 N+0 HETATM 18 C UNK 0 10.141 -2.840 -0.313 0.00 0.00 C+0 HETATM 19 C UNK 0 10.866 -3.211 -1.549 0.00 0.00 C+0 HETATM 20 C UNK 0 10.457 -4.423 -2.288 0.00 0.00 C+0 HETATM 21 C UNK 0 10.559 -5.722 -1.566 0.00 0.00 C+0 HETATM 22 C UNK 0 11.255 -4.446 -3.591 0.00 0.00 C+0 HETATM 23 C UNK 0 10.839 -1.771 0.470 0.00 0.00 C+0 HETATM 24 O UNK 0 10.650 -1.854 1.742 0.00 0.00 O+0 HETATM 25 N UNK 0 11.649 -0.722 0.015 0.00 0.00 N+0 HETATM 26 C UNK 0 13.077 -0.402 0.297 0.00 0.00 C+0 HETATM 27 C UNK 0 13.562 -0.319 -1.153 0.00 0.00 C+0 HETATM 28 C UNK 0 12.399 0.277 -1.918 0.00 0.00 C+0 HETATM 29 C UNK 0 11.347 0.388 -0.844 0.00 0.00 C+0 HETATM 30 C UNK 0 10.008 0.606 -1.303 0.00 0.00 C+0 HETATM 31 O UNK 0 9.498 -0.080 -2.231 0.00 0.00 O+0 HETATM 32 N UNK 0 9.160 1.627 -0.731 0.00 0.00 N+0 HETATM 33 C UNK 0 9.642 2.975 -0.503 0.00 0.00 C+0 HETATM 34 C UNK 0 9.916 3.692 -1.821 0.00 0.00 C+0 HETATM 35 C UNK 0 10.407 5.050 -1.595 0.00 0.00 C+0 HETATM 36 C UNK 0 9.787 6.272 -1.710 0.00 0.00 C+0 HETATM 37 N UNK 0 10.669 7.236 -1.393 0.00 0.00 N+0 HETATM 38 C UNK 0 11.858 6.692 -1.071 0.00 0.00 C+0 HETATM 39 C UNK 0 13.060 7.261 -0.681 0.00 0.00 C+0 HETATM 40 C UNK 0 14.156 6.476 -0.398 0.00 0.00 C+0 HETATM 41 C UNK 0 13.987 5.108 -0.526 0.00 0.00 C+0 HETATM 42 C UNK 0 12.801 4.522 -0.913 0.00 0.00 C+0 HETATM 43 C UNK 0 11.717 5.332 -1.190 0.00 0.00 C+0 HETATM 44 C UNK 0 8.646 3.770 0.230 0.00 0.00 C+0 HETATM 45 O UNK 0 9.114 4.801 0.846 0.00 0.00 O+0 HETATM 46 N UNK 0 7.268 3.526 0.327 0.00 0.00 N+0 HETATM 47 C UNK 0 6.352 3.228 -0.737 0.00 0.00 C+0 HETATM 48 C UNK 0 5.536 4.433 -1.008 0.00 0.00 C+0 HETATM 49 O UNK 0 6.097 5.330 -1.732 0.00 0.00 O+0 HETATM 50 N UNK 0 4.218 4.648 -0.534 0.00 0.00 N+0 HETATM 51 C UNK 0 3.784 4.517 0.835 0.00 0.00 C+0 HETATM 52 C UNK 0 3.605 5.930 1.366 0.00 0.00 C+0 HETATM 53 S UNK 0 1.851 6.335 1.572 0.00 0.00 S+0 HETATM 54 S UNK 0 1.170 7.368 -0.134 0.00 0.00 S+0 HETATM 55 C UNK 0 -0.375 6.605 -0.701 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.506 7.610 -0.771 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.997 8.902 -0.208 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.930 9.935 -0.911 0.00 0.00 O+0 HETATM 59 O UNK 0 -0.593 8.963 1.111 0.00 0.00 O+0 HETATM 60 N UNK 0 -1.856 7.838 -2.157 0.00 0.00 N+0 HETATM 61 C UNK 0 -3.144 7.638 -2.709 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.588 8.466 -3.529 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.957 6.467 -2.326 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.744 5.340 -3.350 0.00 0.00 C+0 HETATM 65 N UNK 0 -5.368 6.764 -2.379 0.00 0.00 N+0 HETATM 66 C UNK 0 -6.361 6.274 -1.509 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.417 5.740 -2.007 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.321 6.310 -0.032 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.704 7.617 0.485 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.479 8.791 0.022 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.084 9.634 -0.990 0.00 0.00 C+0 HETATM 72 N UNK 0 -7.001 10.598 -1.172 0.00 0.00 N+0 HETATM 73 C UNK 0 -7.998 10.392 -0.282 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.160 11.098 -0.067 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.028 10.686 0.909 0.00 0.00 C+0 HETATM 76 C UNK 0 -9.715 9.571 1.654 0.00 0.00 C+0 HETATM 77 C UNK 0 -8.562 8.863 1.445 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.674 9.269 0.459 0.00 0.00 C+0 HETATM 79 N UNK 0 -5.634 5.170 0.537 0.00 0.00 N+0 HETATM 80 C UNK 0 -6.273 3.998 1.007 0.00 0.00 C+0 HETATM 81 O UNK 0 -5.700 2.882 1.022 0.00 0.00 O+0 HETATM 82 C UNK 0 -7.688 4.073 1.510 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.639 5.114 2.644 0.00 0.00 C+0 HETATM 84 C UNK 0 -7.618 4.255 3.914 0.00 0.00 C+0 HETATM 85 C UNK 0 -8.626 3.193 3.514 0.00 0.00 C+0 HETATM 86 N UNK 0 -8.114 2.859 2.159 0.00 0.00 N+0 HETATM 87 C UNK 0 -8.055 1.557 1.604 0.00 0.00 C+0 HETATM 88 O UNK 0 -7.516 0.635 2.306 0.00 0.00 O+0 HETATM 89 C UNK 0 -8.600 1.222 0.225 0.00 0.00 C+0 HETATM 90 C UNK 0 -10.082 1.379 0.209 0.00 0.00 C+0 HETATM 91 C UNK 0 -10.780 0.503 1.217 0.00 0.00 C+0 HETATM 92 O UNK 0 -10.392 2.708 0.622 0.00 0.00 O+0 HETATM 93 N UNK 0 -8.063 -0.031 -0.219 0.00 0.00 N+0 HETATM 94 C UNK 0 -8.451 -0.989 -1.131 0.00 0.00 C+0 HETATM 95 O UNK 0 -7.776 -1.002 -2.259 0.00 0.00 O+0 HETATM 96 C UNK 0 -9.481 -2.039 -1.132 0.00 0.00 C+0 HETATM 97 C UNK 0 -10.724 -1.684 -1.926 0.00 0.00 C+0 HETATM 98 C UNK 0 -11.718 -2.778 -1.896 0.00 0.00 C+0 HETATM 99 N UNK 0 -11.821 -3.690 -2.970 0.00 0.00 N+0 HETATM 100 O UNK 0 -12.485 -2.913 -0.916 0.00 0.00 O+0 HETATM 101 N UNK 0 -9.874 -2.566 0.133 0.00 0.00 N+0 HETATM 102 C UNK 0 -9.176 -3.514 0.912 0.00 0.00 C+0 HETATM 103 O UNK 0 -8.908 -3.219 2.127 0.00 0.00 O+0 HETATM 104 C UNK 0 -8.750 -4.845 0.339 0.00 0.00 C+0 HETATM 105 C UNK 0 -10.017 -5.711 0.424 0.00 0.00 C+0 HETATM 106 C UNK 0 -9.715 -7.039 -0.108 0.00 0.00 C+0 HETATM 107 C UNK 0 -9.558 -8.166 0.662 0.00 0.00 C+0 HETATM 108 N UNK 0 -9.309 -9.180 -0.167 0.00 0.00 N+0 HETATM 109 C UNK 0 -9.301 -8.742 -1.445 0.00 0.00 C+0 HETATM 110 C UNK 0 -9.098 -9.365 -2.653 0.00 0.00 C+0 HETATM 111 C UNK 0 -9.142 -8.675 -3.846 0.00 0.00 C+0 HETATM 112 C UNK 0 -9.402 -7.314 -3.778 0.00 0.00 C+0 HETATM 113 C UNK 0 -9.608 -6.669 -2.583 0.00 0.00 C+0 HETATM 114 C UNK 0 -9.552 -7.406 -1.433 0.00 0.00 C+0 HETATM 115 N UNK 0 -7.789 -5.426 1.240 0.00 0.00 N+0 HETATM 116 C UNK 0 -6.759 -6.292 0.820 0.00 0.00 C+0 HETATM 117 O UNK 0 -6.542 -7.370 1.463 0.00 0.00 O+0 HETATM 118 C UNK 0 -5.913 -5.993 -0.348 0.00 0.00 C+0 HETATM 119 N UNK 0 -4.798 -5.116 -0.051 0.00 0.00 N+0 HETATM 120 C UNK 0 -3.462 -5.228 -0.383 0.00 0.00 C+0 HETATM 121 O UNK 0 -2.934 -4.329 -1.111 0.00 0.00 O+0 HETATM 122 C UNK 0 -2.483 -6.310 0.010 0.00 0.00 C+0 HETATM 123 C UNK 0 -3.128 -7.315 0.923 0.00 0.00 C+0 HETATM 124 C UNK 0 -3.251 -6.549 2.217 0.00 0.00 C+0 HETATM 125 C UNK 0 -2.380 -5.300 2.013 0.00 0.00 C+0 HETATM 126 N UNK 0 -1.492 -5.741 0.918 0.00 0.00 N+0 HETATM 127 C UNK 0 -0.119 -5.607 0.776 0.00 0.00 C+0 HETATM 128 O UNK 0 0.345 -4.392 0.562 0.00 0.00 O+0 HETATM 129 C UNK 0 2.517 3.748 0.946 0.00 0.00 C+0 HETATM 130 O UNK 0 1.541 4.168 0.237 0.00 0.00 O+0 HETATM 131 N UNK 0 2.304 2.618 1.748 0.00 0.00 N+0 HETATM 132 C UNK 0 1.253 2.228 2.703 0.00 0.00 C+0 HETATM 133 C UNK 0 1.990 1.417 3.771 0.00 0.00 C+0 HETATM 134 C UNK 0 3.408 1.345 3.266 0.00 0.00 C+0 HETATM 135 C UNK 0 3.220 1.458 1.783 0.00 0.00 C+0 HETATM 136 C UNK 0 2.559 0.294 1.151 0.00 0.00 C+0 HETATM 137 O UNK 0 1.628 0.601 0.314 0.00 0.00 O+0 HETATM 138 N UNK 0 2.837 -1.065 1.366 0.00 0.00 N+0 HETATM 139 C UNK 0 4.070 -1.770 1.093 0.00 0.00 C+0 HETATM 140 C UNK 0 5.173 -0.860 0.604 0.00 0.00 C+0 HETATM 141 O UNK 0 4.814 -0.214 -0.574 0.00 0.00 O+0 HETATM 142 C UNK 0 4.519 -2.647 2.194 0.00 0.00 C+0 HETATM 143 O UNK 0 4.874 -2.072 3.282 0.00 0.00 O+0 HETATM 144 N UNK 0 4.598 -4.041 2.172 0.00 0.00 N+0 HETATM 145 H UNK 0 1.645 -9.165 3.107 0.00 0.00 H+0 HETATM 146 H UNK 0 3.018 -9.957 2.339 0.00 0.00 H+0 HETATM 147 H UNK 0 3.105 -8.209 2.544 0.00 0.00 H+0 HETATM 148 H UNK 0 2.581 -8.812 0.193 0.00 0.00 H+0 HETATM 149 H UNK 0 1.446 -10.034 0.747 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.138 -8.324 1.468 0.00 0.00 H+0 HETATM 151 H UNK 0 0.144 -7.319 -1.257 0.00 0.00 H+0 HETATM 152 H UNK 0 0.833 -9.023 -1.199 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.827 -8.682 -0.643 0.00 0.00 H+0 HETATM 154 H UNK 0 1.721 -6.289 0.020 0.00 0.00 H+0 HETATM 155 H UNK 0 1.197 -6.883 2.926 0.00 0.00 H+0 HETATM 156 H UNK 0 3.124 -4.338 0.663 0.00 0.00 H+0 HETATM 157 H UNK 0 5.335 -6.208 1.510 0.00 0.00 H+0 HETATM 158 H UNK 0 3.933 -6.937 0.727 0.00 0.00 H+0 HETATM 159 H UNK 0 6.579 -5.893 -1.772 0.00 0.00 H+0 HETATM 160 H UNK 0 7.039 -4.564 0.943 0.00 0.00 H+0 HETATM 161 H UNK 0 8.206 -5.468 -0.008 0.00 0.00 H+0 HETATM 162 H UNK 0 8.383 -1.552 -0.273 0.00 0.00 H+0 HETATM 163 H UNK 0 10.142 -3.799 0.313 0.00 0.00 H+0 HETATM 164 H UNK 0 10.929 -2.379 -2.294 0.00 0.00 H+0 HETATM 165 H UNK 0 11.957 -3.348 -1.247 0.00 0.00 H+0 HETATM 166 H UNK 0 9.382 -4.277 -2.594 0.00 0.00 H+0 HETATM 167 H UNK 0 10.547 -5.563 -0.486 0.00 0.00 H+0 HETATM 168 H UNK 0 11.491 -6.284 -1.826 0.00 0.00 H+0 HETATM 169 H UNK 0 9.655 -6.338 -1.805 0.00 0.00 H+0 HETATM 170 H UNK 0 10.680 -3.865 -4.335 0.00 0.00 H+0 HETATM 171 H UNK 0 11.365 -5.471 -3.958 0.00 0.00 H+0 HETATM 172 H UNK 0 12.234 -3.938 -3.461 0.00 0.00 H+0 HETATM 173 H UNK 0 13.596 -1.101 0.913 0.00 0.00 H+0 HETATM 174 H UNK 0 13.034 0.644 0.715 0.00 0.00 H+0 HETATM 175 H UNK 0 13.867 -1.293 -1.536 0.00 0.00 H+0 HETATM 176 H UNK 0 14.378 0.443 -1.142 0.00 0.00 H+0 HETATM 177 H UNK 0 12.026 -0.344 -2.727 0.00 0.00 H+0 HETATM 178 H UNK 0 12.653 1.296 -2.304 0.00 0.00 H+0 HETATM 179 H UNK 0 11.688 1.302 -0.236 0.00 0.00 H+0 HETATM 180 H UNK 0 8.176 1.348 -0.487 0.00 0.00 H+0 HETATM 181 H UNK 0 10.600 2.991 0.051 0.00 0.00 H+0 HETATM 182 H UNK 0 10.701 3.063 -2.330 0.00 0.00 H+0 HETATM 183 H UNK 0 9.037 3.645 -2.493 0.00 0.00 H+0 HETATM 184 H UNK 0 8.757 6.416 -2.007 0.00 0.00 H+0 HETATM 185 H UNK 0 10.511 8.278 -1.380 0.00 0.00 H+0 HETATM 186 H UNK 0 13.181 8.348 -0.584 0.00 0.00 H+0 HETATM 187 H UNK 0 15.078 6.941 -0.097 0.00 0.00 H+0 HETATM 188 H UNK 0 14.860 4.500 -0.299 0.00 0.00 H+0 HETATM 189 H UNK 0 12.736 3.460 -0.993 0.00 0.00 H+0 HETATM 190 H UNK 0 6.848 3.567 1.304 0.00 0.00 H+0 HETATM 191 H UNK 0 6.863 2.935 -1.679 0.00 0.00 H+0 HETATM 192 H UNK 0 5.730 2.353 -0.448 0.00 0.00 H+0 HETATM 193 H UNK 0 3.475 4.938 -1.240 0.00 0.00 H+0 HETATM 194 H UNK 0 4.521 4.031 1.488 0.00 0.00 H+0 HETATM 195 H UNK 0 4.088 6.069 2.356 0.00 0.00 H+0 HETATM 196 H UNK 0 4.062 6.681 0.692 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.174 6.183 -1.704 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.673 5.751 -0.039 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.358 7.234 -0.179 0.00 0.00 H+0 HETATM 200 H UNK 0 0.156 9.540 1.466 0.00 0.00 H+0 HETATM 201 H UNK 0 -1.054 8.182 -2.767 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.607 6.133 -1.351 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.061 4.383 -2.894 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.408 5.593 -4.219 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.697 5.384 -3.655 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.683 7.414 -3.162 0.00 0.00 H+0 HETATM 207 H UNK 0 -7.347 6.307 0.411 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.739 7.607 1.595 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.664 7.731 0.158 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.170 9.547 -1.566 0.00 0.00 H+0 HETATM 211 H UNK 0 -6.936 11.365 -1.883 0.00 0.00 H+0 HETATM 212 H UNK 0 -9.432 11.976 -0.635 0.00 0.00 H+0 HETATM 213 H UNK 0 -10.943 11.228 1.092 0.00 0.00 H+0 HETATM 214 H UNK 0 -10.409 9.261 2.417 0.00 0.00 H+0 HETATM 215 H UNK 0 -8.320 7.990 2.031 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.596 5.215 0.605 0.00 0.00 H+0 HETATM 217 H UNK 0 -8.326 4.432 0.702 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.716 5.697 2.644 0.00 0.00 H+0 HETATM 219 H UNK 0 -8.558 5.704 2.640 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.642 3.775 4.043 0.00 0.00 H+0 HETATM 221 H UNK 0 -7.965 4.859 4.768 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.657 3.557 3.484 0.00 0.00 H+0 HETATM 223 H UNK 0 -8.505 2.344 4.213 0.00 0.00 H+0 HETATM 224 H UNK 0 -8.201 2.089 -0.388 0.00 0.00 H+0 HETATM 225 H UNK 0 -10.454 1.315 -0.812 0.00 0.00 H+0 HETATM 226 H UNK 0 -11.623 0.018 0.689 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.085 -0.244 1.662 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.237 1.139 1.999 0.00 0.00 H+0 HETATM 229 H UNK 0 -11.180 3.047 0.156 0.00 0.00 H+0 HETATM 230 H UNK 0 -7.108 -0.249 0.276 0.00 0.00 H+0 HETATM 231 H UNK 0 -9.088 -2.969 -1.692 0.00 0.00 H+0 HETATM 232 H UNK 0 -10.432 -1.435 -2.983 0.00 0.00 H+0 HETATM 233 H UNK 0 -11.240 -0.789 -1.529 0.00 0.00 H+0 HETATM 234 H UNK 0 -12.155 -4.659 -2.799 0.00 0.00 H+0 HETATM 235 H UNK 0 -11.552 -3.355 -3.920 0.00 0.00 H+0 HETATM 236 H UNK 0 -10.799 -2.205 0.526 0.00 0.00 H+0 HETATM 237 H UNK 0 -8.425 -4.716 -0.690 0.00 0.00 H+0 HETATM 238 H UNK 0 -10.838 -5.197 -0.130 0.00 0.00 H+0 HETATM 239 H UNK 0 -10.366 -5.760 1.474 0.00 0.00 H+0 HETATM 240 H UNK 0 -9.620 -8.244 1.733 0.00 0.00 H+0 HETATM 241 H UNK 0 -9.146 -10.159 0.126 0.00 0.00 H+0 HETATM 242 H UNK 0 -8.897 -10.434 -2.638 0.00 0.00 H+0 HETATM 243 H UNK 0 -8.983 -9.171 -4.782 0.00 0.00 H+0 HETATM 244 H UNK 0 -9.435 -6.772 -4.722 0.00 0.00 H+0 HETATM 245 H UNK 0 -9.812 -5.601 -2.520 0.00 0.00 H+0 HETATM 246 H UNK 0 -7.900 -5.168 2.274 0.00 0.00 H+0 HETATM 247 H UNK 0 -5.633 -6.892 -0.935 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.598 -5.434 -1.065 0.00 0.00 H+0 HETATM 249 H UNK 0 -5.109 -4.253 0.507 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.119 -6.705 -0.917 0.00 0.00 H+0 HETATM 251 H UNK 0 -2.412 -8.130 1.094 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.038 -7.768 0.552 0.00 0.00 H+0 HETATM 253 H UNK 0 -2.904 -7.139 3.092 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.260 -6.182 2.430 0.00 0.00 H+0 HETATM 255 H UNK 0 -1.938 -5.048 2.946 0.00 0.00 H+0 HETATM 256 H UNK 0 -3.014 -4.464 1.627 0.00 0.00 H+0 HETATM 257 H UNK 0 0.717 3.072 3.134 0.00 0.00 H+0 HETATM 258 H UNK 0 0.596 1.511 2.170 0.00 0.00 H+0 HETATM 259 H UNK 0 1.545 0.413 3.899 0.00 0.00 H+0 HETATM 260 H UNK 0 1.975 1.977 4.734 0.00 0.00 H+0 HETATM 261 H UNK 0 3.956 2.253 3.587 0.00 0.00 H+0 HETATM 262 H UNK 0 3.959 0.480 3.613 0.00 0.00 H+0 HETATM 263 H UNK 0 4.134 1.796 1.256 0.00 0.00 H+0 HETATM 264 H UNK 0 2.076 -1.696 1.770 0.00 0.00 H+0 HETATM 265 H UNK 0 3.873 -2.473 0.226 0.00 0.00 H+0 HETATM 266 H UNK 0 6.035 -1.513 0.375 0.00 0.00 H+0 HETATM 267 H UNK 0 5.501 -0.124 1.357 0.00 0.00 H+0 HETATM 268 H UNK 0 5.360 -0.533 -1.333 0.00 0.00 H+0 HETATM 269 H UNK 0 5.378 -4.560 2.677 0.00 0.00 H+0 CONECT 1 2 145 146 147 CONECT 2 1 3 148 149 CONECT 3 2 4 5 150 CONECT 4 3 151 152 153 CONECT 5 3 6 127 154 CONECT 6 5 7 155 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 144 156 CONECT 10 9 11 157 158 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 159 CONECT 14 13 15 160 161 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 162 CONECT 18 17 19 23 163 CONECT 19 18 20 164 165 CONECT 20 19 21 22 166 CONECT 21 20 167 168 169 CONECT 22 20 170 171 172 CONECT 23 18 24 25 CONECT 24 23 CONECT 25 23 26 29 CONECT 26 25 27 173 174 CONECT 27 26 28 175 176 CONECT 28 27 29 177 178 CONECT 29 28 30 25 179 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 180 CONECT 33 32 34 44 181 CONECT 34 33 35 182 183 CONECT 35 34 36 43 CONECT 36 35 37 184 CONECT 37 36 38 185 CONECT 38 37 39 43 CONECT 39 38 40 186 CONECT 40 39 41 187 CONECT 41 40 42 188 CONECT 42 41 43 189 CONECT 43 42 35 38 CONECT 44 33 45 46 CONECT 45 44 CONECT 46 44 47 190 CONECT 47 46 48 191 192 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 193 CONECT 51 50 52 129 194 CONECT 52 51 53 195 196 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 197 198 CONECT 56 55 57 60 199 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 200 CONECT 60 56 61 201 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 65 202 CONECT 64 63 203 204 205 CONECT 65 63 66 206 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 79 207 CONECT 69 68 70 208 209 CONECT 70 69 71 78 CONECT 71 70 72 210 CONECT 72 71 73 211 CONECT 73 72 74 78 CONECT 74 73 75 212 CONECT 75 74 76 213 CONECT 76 75 77 214 CONECT 77 76 78 215 CONECT 78 77 70 73 CONECT 79 68 80 216 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 86 217 CONECT 83 82 84 218 219 CONECT 84 83 85 220 221 CONECT 85 84 86 222 223 CONECT 86 85 87 82 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 93 224 CONECT 90 89 91 92 225 CONECT 91 90 226 227 228 CONECT 92 90 229 CONECT 93 89 94 230 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 101 231 CONECT 97 96 98 232 233 CONECT 98 97 99 100 CONECT 99 98 234 235 CONECT 100 98 CONECT 101 96 102 236 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 115 237 CONECT 105 104 106 238 239 CONECT 106 105 107 114 CONECT 107 106 108 240 CONECT 108 107 109 241 CONECT 109 108 110 114 CONECT 110 109 111 242 CONECT 111 110 112 243 CONECT 112 111 113 244 CONECT 113 112 114 245 CONECT 114 113 106 109 CONECT 115 104 116 246 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 247 248 CONECT 119 118 120 249 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 126 250 CONECT 123 122 124 251 252 CONECT 124 123 125 253 254 CONECT 125 124 126 255 256 CONECT 126 125 127 122 CONECT 127 126 128 5 CONECT 128 127 CONECT 129 51 130 131 CONECT 130 129 CONECT 131 129 132 135 CONECT 132 131 133 257 258 CONECT 133 132 134 259 260 CONECT 134 133 135 261 262 CONECT 135 134 136 131 263 CONECT 136 135 137 138 CONECT 137 136 CONECT 138 136 139 264 CONECT 139 138 140 142 265 CONECT 140 139 141 266 267 CONECT 141 140 268 CONECT 142 139 143 144 CONECT 143 142 CONECT 144 142 9 269 CONECT 145 1 CONECT 146 1 CONECT 147 1 CONECT 148 2 CONECT 149 2 CONECT 150 3 CONECT 151 4 CONECT 152 4 CONECT 153 4 CONECT 154 5 CONECT 155 6 CONECT 156 9 CONECT 157 10 CONECT 158 10 CONECT 159 13 CONECT 160 14 CONECT 161 14 CONECT 162 17 CONECT 163 18 CONECT 164 19 CONECT 165 19 CONECT 166 20 CONECT 167 21 CONECT 168 21 CONECT 169 21 CONECT 170 22 CONECT 171 22 CONECT 172 22 CONECT 173 26 CONECT 174 26 CONECT 175 27 CONECT 176 27 CONECT 177 28 CONECT 178 28 CONECT 179 29 CONECT 180 32 CONECT 181 33 CONECT 182 34 CONECT 183 34 CONECT 184 36 CONECT 185 37 CONECT 186 39 CONECT 187 40 CONECT 188 41 CONECT 189 42 CONECT 190 46 CONECT 191 47 CONECT 192 47 CONECT 193 50 CONECT 194 51 CONECT 195 52 CONECT 196 52 CONECT 197 55 CONECT 198 55 CONECT 199 56 CONECT 200 59 CONECT 201 60 CONECT 202 63 CONECT 203 64 CONECT 204 64 CONECT 205 64 CONECT 206 65 CONECT 207 68 CONECT 208 69 CONECT 209 69 CONECT 210 71 CONECT 211 72 CONECT 212 74 CONECT 213 75 CONECT 214 76 CONECT 215 77 CONECT 216 79 CONECT 217 82 CONECT 218 83 CONECT 219 83 CONECT 220 84 CONECT 221 84 CONECT 222 85 CONECT 223 85 CONECT 224 89 CONECT 225 90 CONECT 226 91 CONECT 227 91 CONECT 228 91 CONECT 229 92 CONECT 230 93 CONECT 231 96 CONECT 232 97 CONECT 233 97 CONECT 234 99 CONECT 235 99 CONECT 236 101 CONECT 237 104 CONECT 238 105 CONECT 239 105 CONECT 240 107 CONECT 241 108 CONECT 242 110 CONECT 243 111 CONECT 244 112 CONECT 245 113 CONECT 246 115 CONECT 247 118 CONECT 248 118 CONECT 249 119 CONECT 250 122 CONECT 251 123 CONECT 252 123 CONECT 253 124 CONECT 254 124 CONECT 255 125 CONECT 256 125 CONECT 257 132 CONECT 258 132 CONECT 259 133 CONECT 260 133 CONECT 261 134 CONECT 262 134 CONECT 263 135 CONECT 264 138 CONECT 265 139 CONECT 266 140 CONECT 267 140 CONECT 268 141 CONECT 269 144 MASTER 0 0 0 0 0 0 0 0 269 0 560 0 END SMILES for NP0005513 (BI-32169)[H]OC(=O)[C@@]1([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])([H])N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]6([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C6([H])[H])C([H])([H])C4=C([H])N([H])C6=C([H])C([H])=C([H])C([H])=C46)C([H])([H])SSC1([H])[H])C([H])([H])C([H])([H])C5([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])[C@]([H])(O[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])[H] INCHI for NP0005513 (BI-32169)InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1 3D Structure for NP0005513 (BI-32169) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C95H125N23O24S2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2037.3000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2035.87092 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-4-[(2S)-butan-2-yl]-19-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris[(1H-indol-3-yl)methyl]-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecaazahexacyclo[40.21.11.0^{6,10}.0^{24,28}.0^{51,55}.0^{69,73}]tetraheptacontane-37-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,10S,16S,19S,22S,28S,31S,34S,37R,42R,48S,51S,57S,66S,69S)-4-[(2S)-butan-2-yl]-19-(carbamoylmethyl)-22-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-16,31,48-tris(1H-indol-3-ylmethyl)-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecaazahexacyclo[40.21.11.0^{6,10}.0^{24,28}.0^{51,55}.0^{69,73}]tetraheptacontane-37-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3=CNC4=CC=CC=C34)C(=O)NCC(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)CNC(=O)[C@@H]3CCCN3C1=O)[C@@H](C)O)C(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142)/t48-,49-,50+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AIWISRBXXSPKOW-VJFZWUEESA-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 | NPA015455 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442714 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587401 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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