Showing NP-Card for Ancovenin (NP0021832)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021832 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ancovenin | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ancovenin is found in Streptomyces and Streptomyces sp. No.A647P-2. It was first documented in 1983 (PMID: 6315666). Based on a literature review very few articles have been published on (2R)-6-amino-2-({[(1S,4R,10R,19S,22R,25R,28S,31R,34S,37S,43R,46R,47S,50S,53S,56S,62S)-50-amino-10-benzyl-37-(carboxymethyl)-2,5,8,11,20,23,26,29,32,35,38,41,44,51,54,57-hexadecahydroxy-56-[2-(C-hydroxycarbonimidoyl)ethyl]-43-[(C-hydroxycarbonimidoyl)methyl]-31-(hydroxymethyl)-28-[(1H-indol-3-yl)methyl]-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-14-oxo-53-(propan-2-yl)-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaazatetracyclo[32.24.3.3⁴,²⁵.0¹⁵,¹⁹]Tetrahexaconta-2,5,8,11,20,23,26,29,32,35,38,41,44,51,54,57-hexadecaen-46-yl](hydroxy)methylidene}amino)hexanoic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021832 (Ancovenin)Mrv1652307042108023D 257263 0 0 0 0 999 V2000 -6.3031 -2.7774 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 -3.1970 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -2.2462 -0.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.9781 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -2.2034 0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8921 -1.4724 -0.9793 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2966 -0.2098 -1.7688 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1329 0.9043 -0.6508 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 1.9747 -1.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0269 1.2945 -2.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4557 2.2215 -0.4122 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5825 2.8895 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8577 2.9226 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4457 4.0573 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5640 1.7608 0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4173 1.6540 1.6749 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9259 2.8290 2.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6311 2.4752 3.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4337 2.9431 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9601 1.7424 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7260 0.5718 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9790 0.7368 -0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1951 -0.7935 -0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1564 -1.6070 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2734 -1.9851 -0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7166 -1.6827 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2766 -1.5616 0.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1815 -2.0450 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 -2.1049 2.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8890 -2.5010 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0908 -3.6495 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 -4.6407 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 -5.3489 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 -4.9729 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2972 -6.0281 1.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8369 -7.2640 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1807 -7.4279 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6615 -8.5906 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7835 -9.6110 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4486 -9.4915 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9853 -8.3006 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 -5.3606 -0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -4.6599 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -5.3119 -2.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 2.8671 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 2.0321 1.7413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8219 4.2153 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 5.2477 0.3877 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0133 6.0770 -0.4609 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3564 7.1545 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 6.9992 -2.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 8.1256 -2.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 9.0244 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 10.3461 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1139 11.0446 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 10.4259 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2069 9.1386 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 8.4299 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 6.1015 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 6.4127 2.3868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 6.5975 1.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 5.8880 1.1722 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1553 5.9013 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8759 5.3125 -1.1889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 4.5890 1.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 4.7048 3.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 3.3021 1.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.7371 0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7472 1.3420 0.2425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6047 0.2019 0.1187 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -0.5715 -1.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3576 -2.0260 -1.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3862 -2.7554 -0.3092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -2.7821 0.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8614 -2.4785 1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 -3.1000 0.7691 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3961 -3.4836 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8947 -4.7147 -1.1739 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6256 -4.9875 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -6.1208 -3.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -4.1802 -2.8497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -4.0263 1.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 -5.2848 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -6.2665 2.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -5.7489 1.6906 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0398 -7.2473 1.9836 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4856 -7.6200 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -8.0725 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -5.1188 2.5806 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1617 -4.6871 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1368 -5.0219 3.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -3.8597 1.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4592 -4.5469 -0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -3.2512 1.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9275 -1.9177 2.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6264 -1.5009 2.7748 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5847 -2.6498 2.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1160 -0.2544 2.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3286 -0.5371 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4243 -0.4481 -0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6098 -0.9403 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 -1.2282 -1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -0.1498 -2.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0558 1.1568 -1.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5456 1.1532 -1.9691 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0179 2.5642 -1.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3863 3.4532 -2.5840 N 0 0 2 0 0 0 0 0 0 0 0 0 12.3131 -2.5010 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6302 -3.2467 -1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5494 -2.8633 -3.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 0.8552 2.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9244 2.0429 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4581 3.1262 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 2.3604 0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7118 2.8426 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4782 4.0908 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1271 5.0263 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4731 4.3657 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 1.3854 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 1.7344 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 1.0406 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 2.8641 0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9226 3.1668 -0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 3.0896 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.4361 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 3.6913 0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3534 4.7864 1.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7993 5.8974 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 6.8911 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 5.8463 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 2.6892 1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 2.5552 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 2.2607 2.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -2.2820 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.3993 -3.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -2.4015 -1.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.7397 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -3.4845 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -1.6720 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -1.0476 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.6177 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.2319 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 2.9052 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 2.0590 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 0.7640 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 0.5087 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 1.1753 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 3.3765 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1387 0.7929 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9820 0.7608 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3506 1.4077 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4422 3.7773 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3482 1.6696 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 2.0337 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 3.3517 4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9025 2.0205 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7812 3.8087 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8904 3.0608 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4211 2.6897 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2144 -0.8340 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5711 -0.9947 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6945 -2.5310 -1.7470 H 0 0 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -2.5917 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -4.5895 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -5.5951 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -7.0781 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -6.0078 -4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -3.6389 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -5.6411 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -7.5087 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 -7.0415 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -8.6957 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 -7.5265 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -8.4121 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -7.5648 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -9.0231 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -4.9849 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -2.9716 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -4.3594 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -5.2886 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5606 -4.0896 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 -2.8745 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6557 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0 1 0 0 0 0 0 0 0 0 0 -9.4173 1.6540 1.6749 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.9259 2.8290 2.4592 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6311 2.4752 3.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4337 2.9431 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9601 1.7424 -0.1686 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7260 0.5718 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9790 0.7368 -0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1951 -0.7935 -0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1564 -1.6070 -1.4071 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.2734 -1.9851 -0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.7166 -1.6827 0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.2766 -1.5616 0.6988 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1815 -2.0450 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 -2.1049 2.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8890 -2.5010 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0908 -3.6495 0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1598 -4.6407 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 -5.3489 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9215 -4.9729 0.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2972 -6.0281 1.4532 C 0 0 2 0 0 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2.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1160 -0.2544 2.0229 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3286 -0.5371 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4243 -0.4481 -0.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6098 -0.9403 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 -1.2282 -1.2617 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3923 -0.1498 -2.1916 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0558 1.1568 -1.8552 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5456 1.1532 -1.9691 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0179 2.5642 -1.6117 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3863 3.4532 -2.5840 N 0 0 2 0 0 0 0 0 0 0 0 0 12.3131 -2.5010 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6302 -3.2467 -1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5494 -2.8633 -3.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2973 0.8552 2.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9244 2.0429 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4581 3.1262 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 2.3604 0.6798 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7118 2.8426 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4782 4.0908 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1271 5.0263 0.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4731 4.3657 -1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9846 1.3854 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7344 1.7344 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 1.0406 -1.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 2.8641 0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9226 3.1668 -0.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 3.0896 -0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 2.4361 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 3.6913 0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3534 4.7864 1.2183 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7993 5.8974 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 6.8911 0.8803 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 5.8463 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 2.6892 1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 2.5552 1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 2.2607 2.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 -2.2820 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -2.3993 -3.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -2.4015 -1.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -1.7397 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5897 -3.4845 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -1.6720 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -1.0476 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.6177 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.2319 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9104 2.9052 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 2.0590 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 0.7640 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 0.5087 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 1.1753 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 3.3765 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1387 0.7929 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9820 0.7608 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3506 1.4077 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4422 3.7773 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3482 1.6696 4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 2.0337 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7897 3.3517 4.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9025 2.0205 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7812 3.8087 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8904 3.0608 3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4211 2.6897 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2144 -0.8340 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5711 -0.9947 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6945 -2.5310 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5230 -3.0611 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1909 -1.3727 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1296 -0.7041 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9444 -2.4856 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5319 -1.6646 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 -2.6232 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0669 -3.7541 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6063 -4.0684 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0542 -5.6101 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4191 -6.2719 2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8562 -6.6383 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7044 -8.7435 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1349 -10.5429 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -10.2986 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -8.2780 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 -6.1677 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3221 4.5900 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3534 4.7997 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7913 6.5823 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6048 5.4586 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 6.1143 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 8.3163 -3.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 10.7566 -2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 12.0615 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 11.0141 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 8.6559 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 7.6684 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 6.5215 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 7.0121 -0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0802 5.6377 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 4.3596 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 2.6108 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 3.2868 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 1.5240 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 0.9675 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -0.0253 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -0.2983 -1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -2.4618 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 -3.3947 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -2.1535 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -3.6295 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -2.5917 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 -4.5895 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -5.5951 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 -7.0781 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -6.0078 -4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -3.6389 2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 -5.6411 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -7.5087 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 -7.0415 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -8.6957 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1089 -7.5265 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -8.4121 1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -7.5648 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -9.0231 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5392 -4.9849 3.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -2.9716 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -4.3594 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1247 -5.2886 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5606 -4.0896 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2045 -2.8745 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6557 -1.2019 3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1494 -3.6059 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0215 -2.7475 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4439 -2.4520 3.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1442 -0.0880 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4033 -1.0171 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0130 -1.2185 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7186 -0.3862 -3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3040 -0.0177 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6083 1.9794 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8024 1.4762 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0129 0.4954 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9049 0.8344 -2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1076 2.6081 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6073 2.7822 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1183 3.6370 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0635 4.3385 -2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2038 -2.3534 -3.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8921 0.7305 3.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3864 3.2908 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4429 2.1034 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9600 3.0100 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8205 5.6056 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 5.1979 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0746 0.3497 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 2.4916 1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 3.7825 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 3.4808 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 4.1825 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 4.4101 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 5.2216 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 6.3881 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 2.0198 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -3.2799 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 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 34 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 11 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 48 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 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 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 76 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 85 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 90 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 102108 1 0 0 0 0 108109 2 0 0 0 0 108110 1 0 0 0 0 98111 1 0 0 0 0 111112 1 0 0 0 0 112113 2 0 0 0 0 112114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 116118 2 0 0 0 0 114119 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 2 0 0 0 0 124126 1 0 0 0 0 126127 1 0 0 0 0 127128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 126131 1 0 0 0 0 131132 1 0 0 0 0 132133 2 0 0 0 0 72134 1 0 0 0 0 134135 2 0 0 0 0 134136 1 0 0 0 0 43 2 1 0 0 0 0 58 50 1 0 0 0 0 132 68 1 0 0 0 0 136 6 1 0 0 0 0 27 23 1 0 0 0 0 41 36 1 0 0 0 0 58 53 1 0 0 0 0 1137 1 0 0 0 0 1138 1 0 0 0 0 3139 1 0 0 0 0 6140 1 1 0 0 0 7141 1 0 0 0 0 7142 1 0 0 0 0 9143 1 6 0 0 0 10144 1 0 0 0 0 10145 1 0 0 0 0 10146 1 0 0 0 0 11147 1 1 0 0 0 12148 1 0 0 0 0 15149 1 6 0 0 0 16150 1 0 0 0 0 16151 1 0 0 0 0 17152 1 6 0 0 0 18153 1 0 0 0 0 18154 1 0 0 0 0 18155 1 0 0 0 0 19156 1 0 0 0 0 19157 1 0 0 0 0 19158 1 0 0 0 0 20159 1 0 0 0 0 23160 1 6 0 0 0 24161 1 0 0 0 0 24162 1 0 0 0 0 25163 1 0 0 0 0 25164 1 0 0 0 0 26165 1 0 0 0 0 26166 1 0 0 0 0 30167 1 0 0 0 0 30168 1 0 0 0 0 31169 1 0 0 0 0 34170 1 1 0 0 0 35171 1 0 0 0 0 35172 1 0 0 0 0 37173 1 0 0 0 0 38174 1 0 0 0 0 39175 1 0 0 0 0 40176 1 0 0 0 0 41177 1 0 0 0 0 42178 1 0 0 0 0 47179 1 0 0 0 0 48180 1 6 0 0 0 49181 1 0 0 0 0 49182 1 0 0 0 0 51183 1 0 0 0 0 52184 1 0 0 0 0 54185 1 0 0 0 0 55186 1 0 0 0 0 56187 1 0 0 0 0 57188 1 0 0 0 0 61189 1 0 0 0 0 62190 1 1 0 0 0 63191 1 0 0 0 0 63192 1 0 0 0 0 64193 1 0 0 0 0 67194 1 0 0 0 0 68195 1 6 0 0 0 69196 1 0 0 0 0 69197 1 0 0 0 0 71198 1 0 0 0 0 71199 1 0 0 0 0 72200 1 6 0 0 0 73201 1 0 0 0 0 76202 1 1 0 0 0 77203 1 0 0 0 0 77204 1 0 0 0 0 78205 1 0 0 0 0 78206 1 0 0 0 0 80207 1 0 0 0 0 80208 1 0 0 0 0 82209 1 0 0 0 0 85210 1 6 0 0 0 86211 1 1 0 0 0 87212 1 0 0 0 0 87213 1 0 0 0 0 87214 1 0 0 0 0 88215 1 0 0 0 0 88216 1 0 0 0 0 88217 1 0 0 0 0 89218 1 0 0 0 0 92219 1 6 0 0 0 93220 1 0 0 0 0 93221 1 0 0 0 0 94222 1 0 0 0 0 94223 1 0 0 0 0 96224 1 1 0 0 0 97225 1 0 0 0 0 97226 1 0 0 0 0 97227 1 0 0 0 0 98228 1 1 0 0 0 101229 1 0 0 0 0 102230 1 1 0 0 0 103231 1 0 0 0 0 103232 1 0 0 0 0 104233 1 0 0 0 0 104234 1 0 0 0 0 105235 1 0 0 0 0 105236 1 0 0 0 0 106237 1 0 0 0 0 106238 1 0 0 0 0 107239 1 0 0 0 0 107240 1 0 0 0 0 110241 1 0 0 0 0 111242 1 0 0 0 0 114243 1 1 0 0 0 115244 1 0 0 0 0 115245 1 0 0 0 0 117246 1 0 0 0 0 117247 1 0 0 0 0 119248 1 0 0 0 0 122249 1 0 0 0 0 122250 1 0 0 0 0 123251 1 0 0 0 0 126252 1 6 0 0 0 127253 1 0 0 0 0 127254 1 0 0 0 0 130255 1 0 0 0 0 131256 1 0 0 0 0 136257 1 0 0 0 0 M END > <DATABASE_ID> NP0021832 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(=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])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])S[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])C([H])([H])S[C@@]3([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])C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C85H121N23O25S3/c1-39(2)26-51-75(122)106-68-43(7)136-38-59(78(125)93-41(5)69(116)97-52(27-44-16-9-8-10-17-44)71(118)92-33-64(113)108-25-15-21-60(108)81(128)99-51)104-80(127)58-37-134-36-57(103-77(124)56(34-109)101-74(121)53(100-84(68)131)28-45-31-90-48-19-12-11-18-46(45)48)79(126)98-55(30-65(114)115)72(119)91-32-63(112)94-54(29-62(89)111)76(123)107-67(83(130)96-50(85(132)133)20-13-14-24-86)42(6)135-35-47(87)70(117)105-66(40(3)4)82(129)95-49(73(120)102-58)22-23-61(88)110/h8-12,16-19,31,39-40,42-43,47,49-60,66-68,90,109H,5,13-15,20-30,32-38,86-87H2,1-4,6-7H3,(H2,88,110)(H2,89,111)(H,91,119)(H,92,118)(H,93,125)(H,94,112)(H,95,129)(H,96,130)(H,97,116)(H,98,126)(H,99,128)(H,100,131)(H,101,121)(H,102,120)(H,103,124)(H,104,127)(H,105,117)(H,106,122)(H,107,123)(H,114,115)(H,132,133)/t42-,43-,47+,49-,50+,51+,52+,53-,54+,55-,56+,57+,58+,59-,60-,66-,67-,68-/m0/s1 > <INCHI_KEY> DEEOVDONDDERBX-XDJJBTLASA-N > <FORMULA> C85H121N23O25S3 > <MOLECULAR_WEIGHT> 1961.22 > <EXACT_MASS> 1959.80661001 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 257 > <JCHEM_AVERAGE_POLARIZABILITY> 199.43716210422247 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-6-amino-2-{[(1S,4R,10R,19S,22R,25R,28S,31R,34S,37S,43R,46R,47S,50S,53S,56S,62S)-50-amino-10-benzyl-56-(2-carbamoylethyl)-43-(carbamoylmethyl)-37-(carboxymethyl)-31-(hydroxymethyl)-28-[(1H-indol-3-yl)methyl]-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-53-(propan-2-yl)-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaazatetracyclo[32.24.3.3^{4,25}.0^{15,19}]tetrahexacontan-46-yl]formamido}hexanoic acid > <JCHEM_LOGP> -14.823188564332717 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.8069751847824835 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.203679768912631 > <JCHEM_PKA_STRONGEST_BASIC> 10.174597891994933 > <JCHEM_POLAR_SURFACE_AREA> 763.85 > <JCHEM_REFRACTIVITY> 485.69670000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-6-amino-2-{[(1S,4R,10R,19S,22R,25R,28S,31R,34S,37S,43R,46R,47S,50S,53S,56S,62S)-50-amino-10-benzyl-56-(2-carbamoylethyl)-43-(carbamoylmethyl)-37-(carboxymethyl)-31-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-53-isopropyl-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaazatetracyclo[32.24.3.3^{4,25}.0^{15,19}]tetrahexacontan-46-yl]formamido}hexanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021832 (Ancovenin)RDKit 3D 257263 0 0 0 0 0 0 0 0999 V2000 -6.3031 -2.7774 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7455 -3.1970 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3658 -2.2462 -0.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.9781 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -2.2034 0.9792 O 0 0 0 0 0 0 0 0 0 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-1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 4.1825 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 4.4101 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 5.2216 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 6.3881 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8572 2.0198 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 -3.2799 -2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 15 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 34 42 1 0 42 43 1 0 43 44 2 0 11 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 48 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 62 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 2 0 76 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 86 88 1 0 85 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 96 98 1 0 98 99 1 0 99100 2 0 99101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 102108 1 0 108109 2 0 108110 1 0 98111 1 0 111112 1 0 112113 2 0 112114 1 0 114115 1 0 115116 1 0 116117 1 0 116118 2 0 114119 1 0 119120 1 0 120121 2 0 120122 1 0 122123 1 0 123124 1 0 124125 2 0 124126 1 0 126127 1 0 127128 1 0 128129 2 0 128130 1 0 126131 1 0 131132 1 0 132133 2 0 72134 1 0 134135 2 0 134136 1 0 43 2 1 0 58 50 1 0 132 68 1 0 136 6 1 0 27 23 1 0 41 36 1 0 58 53 1 0 1137 1 0 1138 1 0 3139 1 0 6140 1 1 7141 1 0 7142 1 0 9143 1 6 10144 1 0 10145 1 0 10146 1 0 11147 1 1 12148 1 0 15149 1 6 16150 1 0 16151 1 0 17152 1 6 18153 1 0 18154 1 0 18155 1 0 19156 1 0 19157 1 0 19158 1 0 20159 1 0 23160 1 6 24161 1 0 24162 1 0 25163 1 0 25164 1 0 26165 1 0 26166 1 0 30167 1 0 30168 1 0 31169 1 0 34170 1 1 35171 1 0 35172 1 0 37173 1 0 38174 1 0 39175 1 0 40176 1 0 41177 1 0 42178 1 0 47179 1 0 48180 1 6 49181 1 0 49182 1 0 51183 1 0 52184 1 0 54185 1 0 55186 1 0 56187 1 0 57188 1 0 61189 1 0 62190 1 1 63191 1 0 63192 1 0 64193 1 0 67194 1 0 68195 1 6 69196 1 0 69197 1 0 71198 1 0 71199 1 0 72200 1 6 73201 1 0 76202 1 1 77203 1 0 77204 1 0 78205 1 0 78206 1 0 80207 1 0 80208 1 0 82209 1 0 85210 1 6 86211 1 1 87212 1 0 87213 1 0 87214 1 0 88215 1 0 88216 1 0 88217 1 0 89218 1 0 92219 1 6 93220 1 0 93221 1 0 94222 1 0 94223 1 0 96224 1 1 97225 1 0 97226 1 0 97227 1 0 98228 1 1 101229 1 0 102230 1 1 103231 1 0 103232 1 0 104233 1 0 104234 1 0 105235 1 0 105236 1 0 106237 1 0 106238 1 0 107239 1 0 107240 1 0 110241 1 0 111242 1 0 114243 1 1 115244 1 0 115245 1 0 117246 1 0 117247 1 0 119248 1 0 122249 1 0 122250 1 0 123251 1 0 126252 1 6 127253 1 0 127254 1 0 130255 1 0 131256 1 0 136257 1 0 M END PDB for NP0021832 (Ancovenin)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 -6.303 -2.777 -2.924 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.745 -3.197 -1.798 0.00 0.00 C+0 HETATM 3 N UNK 0 -5.366 -2.246 -0.802 0.00 0.00 N+0 HETATM 4 C UNK 0 -4.083 -1.978 -0.280 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.935 -2.203 0.979 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.892 -1.472 -0.979 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.297 -0.210 -1.769 0.00 0.00 C+0 HETATM 8 S UNK 0 -4.133 0.904 -0.651 0.00 0.00 S+0 HETATM 9 C UNK 0 -5.349 1.975 -1.422 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.027 1.295 -2.612 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.456 2.221 -0.412 0.00 0.00 C+0 HETATM 12 N UNK 0 -7.582 2.890 -1.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -8.858 2.923 -0.379 0.00 0.00 C+0 HETATM 14 O UNK 0 -9.446 4.057 -0.307 0.00 0.00 O+0 HETATM 15 C UNK 0 -9.564 1.761 0.189 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.417 1.654 1.675 0.00 0.00 C+0 HETATM 17 C UNK 0 -9.926 2.829 2.459 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.631 2.475 3.938 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.434 2.943 2.402 0.00 0.00 C+0 HETATM 20 N UNK 0 -10.960 1.742 -0.169 0.00 0.00 N+0 HETATM 21 C UNK 0 -11.726 0.572 -0.410 0.00 0.00 C+0 HETATM 22 O UNK 0 -12.979 0.737 -0.528 0.00 0.00 O+0 HETATM 23 C UNK 0 -11.195 -0.794 -0.532 0.00 0.00 C+0 HETATM 24 C UNK 0 -12.156 -1.607 -1.407 0.00 0.00 C+0 HETATM 25 C UNK 0 -13.273 -1.985 -0.431 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.717 -1.683 0.953 0.00 0.00 C+0 HETATM 27 N UNK 0 -11.277 -1.562 0.699 0.00 0.00 N+0 HETATM 28 C UNK 0 -10.181 -2.045 1.427 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.285 -2.105 2.695 0.00 0.00 O+0 HETATM 30 C UNK 0 -8.889 -2.501 0.848 0.00 0.00 C+0 HETATM 31 N UNK 0 -9.091 -3.650 0.016 0.00 0.00 N+0 HETATM 32 C UNK 0 -8.160 -4.641 -0.308 0.00 0.00 C+0 HETATM 33 O UNK 0 -8.362 -5.349 -1.349 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.922 -4.973 0.447 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.297 -6.028 1.453 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.837 -7.264 0.849 0.00 0.00 C+0 HETATM 37 C UNK 0 -9.181 -7.428 0.575 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.662 -8.591 0.017 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.784 -9.611 -0.273 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.449 -9.492 -0.017 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.985 -8.301 0.549 0.00 0.00 C+0 HETATM 42 N UNK 0 -5.837 -5.361 -0.426 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.557 -4.660 -1.640 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.132 -5.312 -2.624 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.946 2.867 0.824 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.579 2.032 1.741 0.00 0.00 O+0 HETATM 47 N UNK 0 -5.822 4.215 1.105 0.00 0.00 N+0 HETATM 48 C UNK 0 -5.086 5.248 0.388 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.013 6.077 -0.461 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.356 7.154 -1.228 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.915 6.999 -2.550 0.00 0.00 C+0 HETATM 52 N UNK 0 -4.340 8.126 -2.927 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.377 9.024 -1.922 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.924 10.346 -1.827 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.114 11.045 -0.667 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.759 10.426 0.404 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.207 9.139 0.330 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.009 8.430 -0.854 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.335 6.101 1.327 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.005 6.413 2.387 0.00 0.00 O+0 HETATM 61 N UNK 0 -3.030 6.598 1.209 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.772 5.888 1.172 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.155 5.901 -0.190 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.876 5.313 -1.189 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.775 4.589 1.859 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.046 4.705 3.124 0.00 0.00 O+0 HETATM 67 N UNK 0 -1.548 3.302 1.403 0.00 0.00 N+0 HETATM 68 C UNK 0 -0.376 2.737 0.762 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.747 1.342 0.243 0.00 0.00 C+0 HETATM 70 S UNK 0 0.605 0.202 0.119 0.00 0.00 S+0 HETATM 71 C UNK 0 0.625 -0.572 -1.492 0.00 0.00 C+0 HETATM 72 C UNK 0 0.358 -2.026 -1.544 0.00 0.00 C+0 HETATM 73 N UNK 0 0.386 -2.755 -0.309 0.00 0.00 N+0 HETATM 74 C UNK 0 1.295 -2.782 0.717 0.00 0.00 C+0 HETATM 75 O UNK 0 0.861 -2.478 1.901 0.00 0.00 O+0 HETATM 76 C UNK 0 2.744 -3.100 0.769 0.00 0.00 C+0 HETATM 77 C UNK 0 3.396 -3.484 -0.489 0.00 0.00 C+0 HETATM 78 C UNK 0 2.895 -4.715 -1.174 0.00 0.00 C+0 HETATM 79 C UNK 0 3.626 -4.987 -2.439 0.00 0.00 C+0 HETATM 80 N UNK 0 3.381 -6.121 -3.247 0.00 0.00 N+0 HETATM 81 O UNK 0 4.529 -4.180 -2.850 0.00 0.00 O+0 HETATM 82 N UNK 0 2.973 -4.026 1.888 0.00 0.00 N+0 HETATM 83 C UNK 0 3.519 -5.285 1.904 0.00 0.00 C+0 HETATM 84 O UNK 0 2.698 -6.266 2.149 0.00 0.00 O+0 HETATM 85 C UNK 0 4.911 -5.749 1.691 0.00 0.00 C+0 HETATM 86 C UNK 0 5.040 -7.247 1.984 0.00 0.00 C+0 HETATM 87 C UNK 0 6.486 -7.620 1.748 0.00 0.00 C+0 HETATM 88 C UNK 0 4.217 -8.072 1.035 0.00 0.00 C+0 HETATM 89 N UNK 0 5.867 -5.119 2.581 0.00 0.00 N+0 HETATM 90 C UNK 0 7.162 -4.687 2.247 0.00 0.00 C+0 HETATM 91 O UNK 0 8.137 -5.022 3.009 0.00 0.00 O+0 HETATM 92 C UNK 0 7.484 -3.860 1.060 0.00 0.00 C+0 HETATM 93 N UNK 0 7.459 -4.547 -0.182 0.00 0.00 N+0 HETATM 94 C UNK 0 8.867 -3.251 1.212 0.00 0.00 C+0 HETATM 95 S UNK 0 8.928 -1.918 2.407 0.00 0.00 S+0 HETATM 96 C UNK 0 10.626 -1.501 2.775 0.00 0.00 C+0 HETATM 97 C UNK 0 11.585 -2.650 2.613 0.00 0.00 C+0 HETATM 98 C UNK 0 11.116 -0.254 2.023 0.00 0.00 C+0 HETATM 99 C UNK 0 11.329 -0.537 0.610 0.00 0.00 C+0 HETATM 100 O UNK 0 10.424 -0.448 -0.241 0.00 0.00 O+0 HETATM 101 N UNK 0 12.610 -0.940 0.110 0.00 0.00 N+0 HETATM 102 C UNK 0 12.885 -1.228 -1.262 0.00 0.00 C+0 HETATM 103 C UNK 0 12.392 -0.150 -2.192 0.00 0.00 C+0 HETATM 104 C UNK 0 13.056 1.157 -1.855 0.00 0.00 C+0 HETATM 105 C UNK 0 14.546 1.153 -1.969 0.00 0.00 C+0 HETATM 106 C UNK 0 15.018 2.564 -1.612 0.00 0.00 C+0 HETATM 107 N UNK 0 14.386 3.453 -2.584 0.00 0.00 N+0 HETATM 108 C UNK 0 12.313 -2.501 -1.755 0.00 0.00 C+0 HETATM 109 O UNK 0 11.630 -3.247 -1.018 0.00 0.00 O+0 HETATM 110 O UNK 0 12.549 -2.863 -3.073 0.00 0.00 O+0 HETATM 111 N UNK 0 10.297 0.855 2.390 0.00 0.00 N+0 HETATM 112 C UNK 0 9.924 2.043 1.800 0.00 0.00 C+0 HETATM 113 O UNK 0 10.458 3.126 2.313 0.00 0.00 O+0 HETATM 114 C UNK 0 9.018 2.360 0.680 0.00 0.00 C+0 HETATM 115 C UNK 0 9.712 2.843 -0.570 0.00 0.00 C+0 HETATM 116 C UNK 0 10.478 4.091 -0.401 0.00 0.00 C+0 HETATM 117 N UNK 0 10.127 5.026 0.589 0.00 0.00 N+0 HETATM 118 O UNK 0 11.473 4.366 -1.139 0.00 0.00 O+0 HETATM 119 N UNK 0 7.985 1.385 0.430 0.00 0.00 N+0 HETATM 120 C UNK 0 6.734 1.734 -0.158 0.00 0.00 C+0 HETATM 121 O UNK 0 6.337 1.041 -1.160 0.00 0.00 O+0 HETATM 122 C UNK 0 5.878 2.864 0.342 0.00 0.00 C+0 HETATM 123 N UNK 0 4.923 3.167 -0.703 0.00 0.00 N+0 HETATM 124 C UNK 0 3.533 3.090 -0.615 0.00 0.00 C+0 HETATM 125 O UNK 0 2.906 2.436 -1.520 0.00 0.00 O+0 HETATM 126 C UNK 0 2.666 3.691 0.430 0.00 0.00 C+0 HETATM 127 C UNK 0 3.353 4.786 1.218 0.00 0.00 C+0 HETATM 128 C UNK 0 3.799 5.897 0.368 0.00 0.00 C+0 HETATM 129 O UNK 0 4.351 6.891 0.880 0.00 0.00 O+0 HETATM 130 O UNK 0 3.610 5.846 -0.990 0.00 0.00 O+0 HETATM 131 N UNK 0 2.133 2.689 1.323 0.00 0.00 N+0 HETATM 132 C UNK 0 0.769 2.555 1.688 0.00 0.00 C+0 HETATM 133 O UNK 0 0.509 2.261 2.882 0.00 0.00 O+0 HETATM 134 C UNK 0 -0.901 -2.282 -2.323 0.00 0.00 C+0 HETATM 135 O UNK 0 -0.733 -2.399 -3.593 0.00 0.00 O+0 HETATM 136 N UNK 0 -2.195 -2.401 -1.818 0.00 0.00 N+0 HETATM 137 H UNK 0 -6.497 -1.740 -3.150 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.590 -3.485 -3.693 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.213 -1.672 -0.422 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.201 -1.048 -0.187 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.009 -0.618 -2.546 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.442 0.232 -2.304 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.910 2.905 -1.825 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.554 2.059 -3.184 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.313 0.764 -3.252 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.697 0.509 -2.181 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.839 1.175 -0.176 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.447 3.377 -1.940 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.139 0.793 -0.225 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.982 0.761 2.079 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.351 1.408 1.957 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.442 3.777 2.172 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.348 1.670 4.198 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.620 2.034 3.982 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.790 3.352 4.571 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.902 2.021 2.012 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.781 3.809 1.795 0.00 0.00 H+0 HETATM 158 H UNK 0 -11.890 3.061 3.426 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.421 2.690 -0.256 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.214 -0.834 -0.998 0.00 0.00 H+0 HETATM 161 H UNK 0 -12.571 -0.995 -2.227 0.00 0.00 H+0 HETATM 162 H UNK 0 -11.694 -2.531 -1.747 0.00 0.00 H+0 HETATM 163 H UNK 0 -13.523 -3.061 -0.493 0.00 0.00 H+0 HETATM 164 H UNK 0 -14.191 -1.373 -0.626 0.00 0.00 H+0 HETATM 165 H UNK 0 -13.130 -0.704 1.293 0.00 0.00 H+0 HETATM 166 H UNK 0 -12.944 -2.486 1.682 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.532 -1.665 0.183 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.117 -2.623 1.607 0.00 0.00 H+0 HETATM 169 H UNK 0 -10.067 -3.754 -0.403 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.606 -4.068 1.033 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.054 -5.610 2.173 0.00 0.00 H+0 HETATM 172 H UNK 0 -6.419 -6.272 2.090 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.856 -6.638 0.801 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.704 -8.743 -0.211 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.135 -10.543 -0.717 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.743 -10.299 -0.244 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.917 -8.278 0.729 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.249 -6.168 -0.166 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.322 4.590 1.972 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.353 4.800 -0.319 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.791 6.582 0.173 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.605 5.459 -1.167 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.036 6.114 -3.136 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.909 8.316 -3.870 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.441 10.757 -2.696 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.762 12.062 -0.606 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.893 11.014 1.316 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.717 8.656 1.140 0.00 0.00 H+0 HETATM 189 H UNK 0 -2.901 7.668 1.143 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.038 6.521 1.803 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.124 7.012 -0.470 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.080 5.638 -0.147 0.00 0.00 H+0 HETATM 193 H UNK 0 -2.091 4.360 -1.046 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.366 2.611 1.550 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.030 3.287 -0.113 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.212 1.524 -0.747 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.583 0.968 0.895 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.093 -0.025 -2.177 0.00 0.00 H+0 HETATM 199 H UNK 0 1.629 -0.298 -1.953 0.00 0.00 H+0 HETATM 200 H UNK 0 1.223 -2.462 -2.152 0.00 0.00 H+0 HETATM 201 H UNK 0 -0.482 -3.395 -0.188 0.00 0.00 H+0 HETATM 202 H UNK 0 3.263 -2.154 1.125 0.00 0.00 H+0 HETATM 203 H UNK 0 4.482 -3.630 -0.295 0.00 0.00 H+0 HETATM 204 H UNK 0 3.384 -2.592 -1.170 0.00 0.00 H+0 HETATM 205 H UNK 0 1.831 -4.590 -1.424 0.00 0.00 H+0 HETATM 206 H UNK 0 2.927 -5.595 -0.488 0.00 0.00 H+0 HETATM 207 H UNK 0 3.183 -7.078 -2.917 0.00 0.00 H+0 HETATM 208 H UNK 0 3.396 -6.008 -4.302 0.00 0.00 H+0 HETATM 209 H UNK 0 2.627 -3.639 2.835 0.00 0.00 H+0 HETATM 210 H UNK 0 5.151 -5.641 0.629 0.00 0.00 H+0 HETATM 211 H UNK 0 4.742 -7.509 3.008 0.00 0.00 H+0 HETATM 212 H UNK 0 6.963 -7.042 0.942 0.00 0.00 H+0 HETATM 213 H UNK 0 6.572 -8.696 1.426 0.00 0.00 H+0 HETATM 214 H UNK 0 7.109 -7.527 2.662 0.00 0.00 H+0 HETATM 215 H UNK 0 3.259 -8.412 1.453 0.00 0.00 H+0 HETATM 216 H UNK 0 4.146 -7.565 0.062 0.00 0.00 H+0 HETATM 217 H UNK 0 4.789 -9.023 0.810 0.00 0.00 H+0 HETATM 218 H UNK 0 5.539 -4.985 3.583 0.00 0.00 H+0 HETATM 219 H UNK 0 6.787 -2.972 0.975 0.00 0.00 H+0 HETATM 220 H UNK 0 6.704 -4.359 -0.834 0.00 0.00 H+0 HETATM 221 H UNK 0 8.125 -5.289 -0.349 0.00 0.00 H+0 HETATM 222 H UNK 0 9.561 -4.090 1.467 0.00 0.00 H+0 HETATM 223 H UNK 0 9.204 -2.874 0.225 0.00 0.00 H+0 HETATM 224 H UNK 0 10.656 -1.202 3.863 0.00 0.00 H+0 HETATM 225 H UNK 0 11.149 -3.606 2.983 0.00 0.00 H+0 HETATM 226 H UNK 0 12.021 -2.748 1.615 0.00 0.00 H+0 HETATM 227 H UNK 0 12.444 -2.452 3.320 0.00 0.00 H+0 HETATM 228 H UNK 0 12.144 -0.088 2.476 0.00 0.00 H+0 HETATM 229 H UNK 0 13.403 -1.017 0.817 0.00 0.00 H+0 HETATM 230 H UNK 0 14.013 -1.218 -1.424 0.00 0.00 H+0 HETATM 231 H UNK 0 12.719 -0.386 -3.257 0.00 0.00 H+0 HETATM 232 H UNK 0 11.304 -0.018 -2.214 0.00 0.00 H+0 HETATM 233 H UNK 0 12.608 1.979 -2.488 0.00 0.00 H+0 HETATM 234 H UNK 0 12.802 1.476 -0.809 0.00 0.00 H+0 HETATM 235 H UNK 0 15.013 0.495 -1.196 0.00 0.00 H+0 HETATM 236 H UNK 0 14.905 0.834 -2.954 0.00 0.00 H+0 HETATM 237 H UNK 0 16.108 2.608 -1.666 0.00 0.00 H+0 HETATM 238 H UNK 0 14.607 2.782 -0.607 0.00 0.00 H+0 HETATM 239 H UNK 0 15.118 3.637 -3.308 0.00 0.00 H+0 HETATM 240 H UNK 0 14.063 4.338 -2.134 0.00 0.00 H+0 HETATM 241 H UNK 0 13.204 -2.353 -3.655 0.00 0.00 H+0 HETATM 242 H UNK 0 9.892 0.731 3.404 0.00 0.00 H+0 HETATM 243 H UNK 0 8.386 3.291 0.986 0.00 0.00 H+0 HETATM 244 H UNK 0 10.443 2.103 -0.988 0.00 0.00 H+0 HETATM 245 H UNK 0 8.960 3.010 -1.393 0.00 0.00 H+0 HETATM 246 H UNK 0 10.820 5.606 1.113 0.00 0.00 H+0 HETATM 247 H UNK 0 9.125 5.198 0.865 0.00 0.00 H+0 HETATM 248 H UNK 0 8.075 0.350 0.666 0.00 0.00 H+0 HETATM 249 H UNK 0 5.379 2.492 1.261 0.00 0.00 H+0 HETATM 250 H UNK 0 6.469 3.783 0.499 0.00 0.00 H+0 HETATM 251 H UNK 0 5.350 3.481 -1.627 0.00 0.00 H+0 HETATM 252 H UNK 0 1.783 4.183 -0.058 0.00 0.00 H+0 HETATM 253 H UNK 0 4.125 4.410 1.918 0.00 0.00 H+0 HETATM 254 H UNK 0 2.559 5.222 1.901 0.00 0.00 H+0 HETATM 255 H UNK 0 2.901 6.388 -1.459 0.00 0.00 H+0 HETATM 256 H UNK 0 2.857 2.020 1.717 0.00 0.00 H+0 HETATM 257 H UNK 0 -2.736 -3.280 -2.088 0.00 0.00 H+0 CONECT 1 2 137 138 CONECT 2 1 3 43 CONECT 3 2 4 139 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 136 140 CONECT 7 6 8 141 142 CONECT 8 7 9 CONECT 9 8 10 11 143 CONECT 10 9 144 145 146 CONECT 11 9 12 45 147 CONECT 12 11 13 148 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 20 149 CONECT 16 15 17 150 151 CONECT 17 16 18 19 152 CONECT 18 17 153 154 155 CONECT 19 17 156 157 158 CONECT 20 15 21 159 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 27 160 CONECT 24 23 25 161 162 CONECT 25 24 26 163 164 CONECT 26 25 27 165 166 CONECT 27 26 28 23 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 167 168 CONECT 31 30 32 169 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 42 170 CONECT 35 34 36 171 172 CONECT 36 35 37 41 CONECT 37 36 38 173 CONECT 38 37 39 174 CONECT 39 38 40 175 CONECT 40 39 41 176 CONECT 41 40 36 177 CONECT 42 34 43 178 CONECT 43 42 44 2 CONECT 44 43 CONECT 45 11 46 47 CONECT 46 45 CONECT 47 45 48 179 CONECT 48 47 49 59 180 CONECT 49 48 50 181 182 CONECT 50 49 51 58 CONECT 51 50 52 183 CONECT 52 51 53 184 CONECT 53 52 54 58 CONECT 54 53 55 185 CONECT 55 54 56 186 CONECT 56 55 57 187 CONECT 57 56 58 188 CONECT 58 57 50 53 CONECT 59 48 60 61 CONECT 60 59 CONECT 61 59 62 189 CONECT 62 61 63 65 190 CONECT 63 62 64 191 192 CONECT 64 63 193 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 194 CONECT 68 67 69 132 195 CONECT 69 68 70 196 197 CONECT 70 69 71 CONECT 71 70 72 198 199 CONECT 72 71 73 134 200 CONECT 73 72 74 201 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 82 202 CONECT 77 76 78 203 204 CONECT 78 77 79 205 206 CONECT 79 78 80 81 CONECT 80 79 207 208 CONECT 81 79 CONECT 82 76 83 209 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 89 210 CONECT 86 85 87 88 211 CONECT 87 86 212 213 214 CONECT 88 86 215 216 217 CONECT 89 85 90 218 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 93 94 219 CONECT 93 92 220 221 CONECT 94 92 95 222 223 CONECT 95 94 96 CONECT 96 95 97 98 224 CONECT 97 96 225 226 227 CONECT 98 96 99 111 228 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 229 CONECT 102 101 103 108 230 CONECT 103 102 104 231 232 CONECT 104 103 105 233 234 CONECT 105 104 106 235 236 CONECT 106 105 107 237 238 CONECT 107 106 239 240 CONECT 108 102 109 110 CONECT 109 108 CONECT 110 108 241 CONECT 111 98 112 242 CONECT 112 111 113 114 CONECT 113 112 CONECT 114 112 115 119 243 CONECT 115 114 116 244 245 CONECT 116 115 117 118 CONECT 117 116 246 247 CONECT 118 116 CONECT 119 114 120 248 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 123 249 250 CONECT 123 122 124 251 CONECT 124 123 125 126 CONECT 125 124 CONECT 126 124 127 131 252 CONECT 127 126 128 253 254 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 255 CONECT 131 126 132 256 CONECT 132 131 133 68 CONECT 133 132 CONECT 134 72 135 136 CONECT 135 134 CONECT 136 134 6 257 CONECT 137 1 CONECT 138 1 CONECT 139 3 CONECT 140 6 CONECT 141 7 CONECT 142 7 CONECT 143 9 CONECT 144 10 CONECT 145 10 CONECT 146 10 CONECT 147 11 CONECT 148 12 CONECT 149 15 CONECT 150 16 CONECT 151 16 CONECT 152 17 CONECT 153 18 CONECT 154 18 CONECT 155 18 CONECT 156 19 CONECT 157 19 CONECT 158 19 CONECT 159 20 CONECT 160 23 CONECT 161 24 CONECT 162 24 CONECT 163 25 CONECT 164 25 CONECT 165 26 CONECT 166 26 CONECT 167 30 CONECT 168 30 CONECT 169 31 CONECT 170 34 CONECT 171 35 CONECT 172 35 CONECT 173 37 CONECT 174 38 CONECT 175 39 CONECT 176 40 CONECT 177 41 CONECT 178 42 CONECT 179 47 CONECT 180 48 CONECT 181 49 CONECT 182 49 CONECT 183 51 CONECT 184 52 CONECT 185 54 CONECT 186 55 CONECT 187 56 CONECT 188 57 CONECT 189 61 CONECT 190 62 CONECT 191 63 CONECT 192 63 CONECT 193 64 CONECT 194 67 CONECT 195 68 CONECT 196 69 CONECT 197 69 CONECT 198 71 CONECT 199 71 CONECT 200 72 CONECT 201 73 CONECT 202 76 CONECT 203 77 CONECT 204 77 CONECT 205 78 CONECT 206 78 CONECT 207 80 CONECT 208 80 CONECT 209 82 CONECT 210 85 CONECT 211 86 CONECT 212 87 CONECT 213 87 CONECT 214 87 CONECT 215 88 CONECT 216 88 CONECT 217 88 CONECT 218 89 CONECT 219 92 CONECT 220 93 CONECT 221 93 CONECT 222 94 CONECT 223 94 CONECT 224 96 CONECT 225 97 CONECT 226 97 CONECT 227 97 CONECT 228 98 CONECT 229 101 CONECT 230 102 CONECT 231 103 CONECT 232 103 CONECT 233 104 CONECT 234 104 CONECT 235 105 CONECT 236 105 CONECT 237 106 CONECT 238 106 CONECT 239 107 CONECT 240 107 CONECT 241 110 CONECT 242 111 CONECT 243 114 CONECT 244 115 CONECT 245 115 CONECT 246 117 CONECT 247 117 CONECT 248 119 CONECT 249 122 CONECT 250 122 CONECT 251 123 CONECT 252 126 CONECT 253 127 CONECT 254 127 CONECT 255 130 CONECT 256 131 CONECT 257 136 MASTER 0 0 0 0 0 0 0 0 257 0 526 0 END SMILES for NP0021832 (Ancovenin)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C(=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])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])S[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SC2([H])[H])C([H])([H])S[C@@]3([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])C4([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])O[H] INCHI for NP0021832 (Ancovenin)InChI=1S/C85H121N23O25S3/c1-39(2)26-51-75(122)106-68-43(7)136-38-59(78(125)93-41(5)69(116)97-52(27-44-16-9-8-10-17-44)71(118)92-33-64(113)108-25-15-21-60(108)81(128)99-51)104-80(127)58-37-134-36-57(103-77(124)56(34-109)101-74(121)53(100-84(68)131)28-45-31-90-48-19-12-11-18-46(45)48)79(126)98-55(30-65(114)115)72(119)91-32-63(112)94-54(29-62(89)111)76(123)107-67(83(130)96-50(85(132)133)20-13-14-24-86)42(6)135-35-47(87)70(117)105-66(40(3)4)82(129)95-49(73(120)102-58)22-23-61(88)110/h8-12,16-19,31,39-40,42-43,47,49-60,66-68,90,109H,5,13-15,20-30,32-38,86-87H2,1-4,6-7H3,(H2,88,110)(H2,89,111)(H,91,119)(H,92,118)(H,93,125)(H,94,112)(H,95,129)(H,96,130)(H,97,116)(H,98,126)(H,99,128)(H,100,131)(H,101,121)(H,102,120)(H,103,124)(H,104,127)(H,105,117)(H,106,122)(H,107,123)(H,114,115)(H,132,133)/t42-,43-,47+,49-,50+,51+,52+,53-,54+,55-,56+,57+,58+,59-,60-,66-,67-,68-/m0/s1 3D Structure for NP0021832 (Ancovenin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C85H121N23O25S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1961.2200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1959.80661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-6-amino-2-{[(1S,4R,10R,19S,22R,25R,28S,31R,34S,37S,43R,46R,47S,50S,53S,56S,62S)-50-amino-10-benzyl-56-(2-carbamoylethyl)-43-(carbamoylmethyl)-37-(carboxymethyl)-31-(hydroxymethyl)-28-[(1H-indol-3-yl)methyl]-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-53-(propan-2-yl)-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaazatetracyclo[32.24.3.3^{4,25}.0^{15,19}]tetrahexacontan-46-yl]formamido}hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-6-amino-2-{[(1S,4R,10R,19S,22R,25R,28S,31R,34S,37S,43R,46R,47S,50S,53S,56S,62S)-50-amino-10-benzyl-56-(2-carbamoylethyl)-43-(carbamoylmethyl)-37-(carboxymethyl)-31-(hydroxymethyl)-28-(1H-indol-3-ylmethyl)-53-isopropyl-47,62-dimethyl-7-methylidene-22-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32,35,38,41,44,51,54,57-heptadecaoxo-48,60,63-trithia-3,6,9,12,15,21,24,27,30,33,36,39,42,45,52,55,58-heptadecaazatetracyclo[32.24.3.3^{4,25}.0^{15,19}]tetrahexacontan-46-yl]formamido}hexanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C(=C)NC(=O)[C@@H]2CS[C@@H](C)[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC3=CC=CC=C13)C(=O)N[C@H](CO)C(=O)N[C@@H]1CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CS[C@@H](C)[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC1=O)C(=O)N[C@H](CCCCN)C(O)=O)C(C)C)C(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C85H121N23O25S3/c1-39(2)26-51-75(122)106-68-43(7)136-38-59(78(125)93-41(5)69(116)97-52(27-44-16-9-8-10-17-44)71(118)92-33-64(113)108-25-15-21-60(108)81(128)99-51)104-80(127)58-37-134-36-57(103-77(124)56(34-109)101-74(121)53(100-84(68)131)28-45-31-90-48-19-12-11-18-46(45)48)79(126)98-55(30-65(114)115)72(119)91-32-63(112)94-54(29-62(89)111)76(123)107-67(83(130)96-50(85(132)133)20-13-14-24-86)42(6)135-35-47(87)70(117)105-66(40(3)4)82(129)95-49(73(120)102-58)22-23-61(88)110/h8-12,16-19,31,39-40,42-43,47,49-60,66-68,90,109H,5,13-15,20-30,32-38,86-87H2,1-4,6-7H3,(H2,88,110)(H2,89,111)(H,91,119)(H,92,118)(H,93,125)(H,94,112)(H,95,129)(H,96,130)(H,97,116)(H,98,126)(H,99,128)(H,100,131)(H,101,121)(H,102,120)(H,103,124)(H,104,127)(H,105,117)(H,106,122)(H,107,123)(H,114,115)(H,132,133)/t42-,43-,47+,49-,50+,51+,52+,53-,54+,55-,56+,57+,58+,59-,60-,66-,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DEEOVDONDDERBX-XDJJBTLASA-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 | NPA020935 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443045 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589045 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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