Showing NP-Card for Crocadepsin A (NP0017341)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:04:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:25:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Crocadepsin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Crocadepsin A is found in Chondromyces and Chondromyces crocatus. It was first documented in 2018 (PMID: 29220569). Based on a literature review very few articles have been published on Crocadepsin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017341 (Crocadepsin A)Mrv1652307042107253D 111113 0 0 0 0 999 V2000 5.2705 -0.9700 -3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.6687 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.9798 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.6290 -0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -1.0012 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.0871 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -1.6092 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 -1.0420 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -1.6094 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -2.7769 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 -3.2904 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 -2.6303 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -1.4450 3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 -0.9358 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.7290 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -1.0669 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.1029 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.1233 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 -0.8337 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2642 -0.5142 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.1763 -0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3426 -0.2886 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.6428 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.3976 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.2355 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -3.2014 -1.8769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0556 -4.6131 -2.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1545 -4.5435 -3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -5.1113 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -5.3251 -4.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -5.3749 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -2.8749 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -2.5997 -2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -2.8338 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -2.0523 1.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0338 -1.4251 2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8253 0.0649 2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0501 0.7832 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 0.3940 2.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2687 -0.3729 4.0115 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4698 1.8216 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 2.2325 3.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7038 3.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.8264 1.8536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6912 4.2823 1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0705 4.6898 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 3.8752 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 5.9997 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.6425 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.4946 3.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.7439 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.5564 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3884 2.5278 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 3.8986 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 4.8867 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.5693 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 5.5517 -3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 6.9229 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.2478 -2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 2.7599 -4.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.2391 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -1.9401 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.1330 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.0385 -4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1896 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -2.5355 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -2.5377 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 -0.0831 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 -3.3572 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4157 -4.2252 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6757 -3.0158 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7636 -0.9260 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 -0.0032 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.1348 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.2355 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.8592 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.5189 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.0860 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.1708 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.8041 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.4903 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -3.8647 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.5436 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -5.3222 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -3.9062 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -4.5778 -5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -6.2158 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 -3.4756 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.2298 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -2.7858 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -1.5963 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -1.8774 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.3996 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 1.0625 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 1.6845 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 0.1152 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.2604 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.0707 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -0.2616 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 3.3189 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1351 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 4.9476 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 4.4034 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 6.7699 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.9324 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.1825 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 5.9297 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 7.1187 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 7.4631 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 7.3082 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 1.2254 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 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 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 26 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 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 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 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 14 9 1 0 0 0 0 52 18 1 0 0 0 0 61 53 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 4 66 1 0 0 0 0 7 67 1 0 0 0 0 8 68 1 0 0 0 0 10 69 1 0 0 0 0 11 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 0 0 0 0 17 74 1 0 0 0 0 18 75 1 1 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 21 78 1 6 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 6 0 0 0 27 84 1 1 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 1 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 6 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 6 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 48104 1 0 0 0 0 52105 1 1 0 0 0 54106 1 0 0 0 0 55107 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 61111 1 0 0 0 0 M END 3D MOL for NP0017341 (Crocadepsin A)RDKit 3D 111113 0 0 0 0 0 0 0 0999 V2000 5.2705 -0.9700 -3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.6687 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.9798 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.6290 -0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -1.0012 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.0871 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -1.6092 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 -1.0420 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -1.6094 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -2.7769 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 -3.2904 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 -2.6303 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -1.4450 3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 -0.9358 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.7290 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -1.0669 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.1029 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.1233 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 -0.8337 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2642 -0.5142 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.1763 -0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3426 -0.2886 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.6428 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.3976 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.2355 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -3.2014 -1.8769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0556 -4.6131 -2.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1545 -4.5435 -3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -5.1113 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -5.3251 -4.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -5.3749 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -2.8749 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -2.5997 -2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -2.8338 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -2.0523 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -1.4251 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 0.0649 2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0501 0.7832 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 0.3940 2.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2687 -0.3729 4.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 1.8216 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 2.2325 3.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7038 3.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.8264 1.8536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6912 4.2823 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 4.6898 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 3.8752 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 5.9997 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.6425 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.4946 3.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.7439 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.5564 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3884 2.5278 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 3.8986 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 4.8867 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.5693 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 5.5517 -3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 6.9229 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.2478 -2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 2.7599 -4.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.2391 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -1.9401 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.1330 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.0385 -4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1896 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -2.5355 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -2.5377 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 -0.0831 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 -3.3572 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4157 -4.2252 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6757 -3.0158 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7636 -0.9260 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 -0.0032 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.1348 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.2355 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.8592 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.5189 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.0860 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.1708 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.8041 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.4903 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -3.8647 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.5436 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -5.3222 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -3.9062 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -4.5778 -5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -6.2158 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 -3.4756 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.2298 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -2.7858 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -1.5963 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -1.8774 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.3996 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 1.0625 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 1.6845 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 0.1152 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.2604 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.0707 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -0.2616 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 3.3189 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1351 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 4.9476 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 4.4034 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 6.7699 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.9324 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.1825 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 5.9297 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 7.1187 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 7.4631 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 7.3082 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 1.2254 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 26 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 44 49 1 0 49 50 2 0 49 51 1 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 1 0 56 59 1 0 59 60 1 0 59 61 2 0 14 9 1 0 52 18 1 0 61 53 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 4 66 1 0 7 67 1 0 8 68 1 0 10 69 1 0 11 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 17 74 1 0 18 75 1 1 19 76 1 1 20 77 1 0 21 78 1 6 22 79 1 0 22 80 1 0 22 81 1 0 25 82 1 0 26 83 1 6 27 84 1 1 28 85 1 0 30 86 1 0 30 87 1 0 34 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 36 92 1 0 37 93 1 1 38 94 1 0 38 95 1 0 38 96 1 0 39 97 1 6 40 98 1 0 40 99 1 0 43100 1 0 44101 1 6 45102 1 0 45103 1 0 48104 1 0 52105 1 1 54106 1 0 55107 1 0 58108 1 0 58109 1 0 58110 1 0 61111 1 0 M END 3D SDF for NP0017341 (Crocadepsin A)Mrv1652307042107253D 111113 0 0 0 0 999 V2000 5.2705 -0.9700 -3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.6687 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.9798 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.6290 -0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -1.0012 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.0871 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -1.6092 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 -1.0420 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -1.6094 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -2.7769 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 -3.2904 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 -2.6303 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -1.4450 3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 -0.9358 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.7290 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -1.0669 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.1029 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.1233 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 -0.8337 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2642 -0.5142 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.1763 -0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3426 -0.2886 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.6428 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.3976 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.2355 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -3.2014 -1.8769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0556 -4.6131 -2.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1545 -4.5435 -3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -5.1113 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -5.3251 -4.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -5.3749 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -2.8749 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -2.5997 -2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -2.8338 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -2.0523 1.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0338 -1.4251 2.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8253 0.0649 2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0501 0.7832 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 0.3940 2.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2687 -0.3729 4.0115 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.4698 1.8216 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 2.2325 3.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7038 3.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.8264 1.8536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6912 4.2823 1.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0705 4.6898 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 3.8752 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 5.9997 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.6425 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.4946 3.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.7439 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.5564 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3884 2.5278 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 3.8986 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 4.8867 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.5693 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 5.5517 -3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 6.9229 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.2478 -2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 2.7599 -4.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.2391 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -1.9401 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.1330 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.0385 -4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1896 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -2.5355 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -2.5377 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 -0.0831 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 -3.3572 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4157 -4.2252 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6757 -3.0158 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7636 -0.9260 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 -0.0032 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.1348 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.2355 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.8592 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.5189 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.0860 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.1708 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.8041 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.4903 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -3.8647 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.5436 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -5.3222 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -3.9062 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -4.5778 -5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -6.2158 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 -3.4756 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.2298 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -2.7858 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -1.5963 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -1.8774 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.3996 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 1.0625 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 1.6845 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 0.1152 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.2604 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.0707 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -0.2616 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 3.3189 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1351 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 4.9476 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 4.4034 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 6.7699 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.9324 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.1825 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 5.9297 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 7.1187 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 7.4631 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 7.3082 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 1.2254 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 3 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 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 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 26 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 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 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 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 14 9 1 0 0 0 0 52 18 1 0 0 0 0 61 53 1 0 0 0 0 1 62 1 0 0 0 0 1 63 1 0 0 0 0 1 64 1 0 0 0 0 2 65 1 0 0 0 0 4 66 1 0 0 0 0 7 67 1 0 0 0 0 8 68 1 0 0 0 0 10 69 1 0 0 0 0 11 70 1 0 0 0 0 12 71 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 0 0 0 0 17 74 1 0 0 0 0 18 75 1 1 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 21 78 1 6 0 0 0 22 79 1 0 0 0 0 22 80 1 0 0 0 0 22 81 1 0 0 0 0 25 82 1 0 0 0 0 26 83 1 6 0 0 0 27 84 1 1 0 0 0 28 85 1 0 0 0 0 30 86 1 0 0 0 0 30 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 0 0 0 0 35 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 1 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 39 97 1 6 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 6 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 48104 1 0 0 0 0 52105 1 1 0 0 0 54106 1 0 0 0 0 55107 1 0 0 0 0 58108 1 0 0 0 0 58109 1 0 0 0 0 58110 1 0 0 0 0 61111 1 0 0 0 0 M END > <DATABASE_ID> NP0017341 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(O[H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)/b14-11+,24-5-/t19-,20-,25-,29-,30+,31-,32-,33+,34+/m0/s1 > <INCHI_KEY> LACPFJTYQYYLPY-AYUSDXEPSA-N > <FORMULA> C40H50ClN7O13 > <MOLECULAR_WEIGHT> 872.33 > <EXACT_MASS> 871.3155124 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 111 > <JCHEM_AVERAGE_POLARIZABILITY> 88.05671065286603 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 10 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S,7S,12S,15S,16S,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[(2Z)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid > <ALOGPS_LOGP> 0.09 > <JCHEM_LOGP> -3.639945621749026 > <ALOGPS_LOGS> -4.33 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.268504361135719 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.8018949213894144 > <JCHEM_PKA_STRONGEST_BASIC> 8.196753928868532 > <JCHEM_POLAR_SURFACE_AREA> 327.90000000000003 > <JCHEM_REFRACTIVITY> 216.81700000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.04e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S,7S,12S,15S,16S,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[(2Z)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017341 (Crocadepsin A)RDKit 3D 111113 0 0 0 0 0 0 0 0999 V2000 5.2705 -0.9700 -3.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -0.6687 -2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.9798 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.6290 -0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1186 -1.0012 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.0871 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 -1.6092 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 -1.0420 1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -1.6094 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8531 -2.7769 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0447 -3.2904 2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 -2.6303 3.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2061 -1.4450 3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0346 -0.9358 3.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.7290 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -1.0669 0.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.1029 -0.7733 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 0.1233 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3444 -0.8337 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2642 -0.5142 1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -1.1763 -0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3426 -0.2886 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.6428 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -3.3976 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 -3.2355 -0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -3.2014 -1.8769 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0556 -4.6131 -2.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1545 -4.5435 -3.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -5.1113 -3.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -5.3251 -4.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -5.3749 -2.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -2.8749 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -2.5997 -2.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -2.8338 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -2.0523 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -1.4251 2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 0.0649 2.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0501 0.7832 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 0.3940 2.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2687 -0.3729 4.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 1.8216 3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 2.2325 3.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7038 3.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.8264 1.8536 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6912 4.2823 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 4.6898 1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 3.8752 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 5.9997 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 2.6425 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 3.4946 3.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.7439 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 1.5564 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3884 2.5278 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 3.8986 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 4.8867 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.5693 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 5.5517 -3.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 6.9229 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 3.2478 -2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 2.7599 -4.4731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.2391 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7436 -1.9401 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -0.1330 -3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.0385 -4.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -0.1896 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6783 -2.5355 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6888 -2.5377 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 -0.0831 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 -3.3572 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4157 -4.2252 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6757 -3.0158 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7636 -0.9260 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6357 -0.0032 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.1348 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.2355 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.8592 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 -0.5189 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -1.0860 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 0.1708 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2791 -0.8041 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.4903 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -3.8647 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -2.5436 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -5.3222 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -3.9062 -4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -4.5778 -5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 -6.2158 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 -3.4756 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -1.2298 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -2.7858 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 -1.5963 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 -1.8774 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.3996 2.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 1.0625 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 1.6845 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6341 0.1152 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.2604 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 0.0707 4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -0.2616 4.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 3.3189 3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 2.1351 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 4.9476 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 4.4034 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 6.7699 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.9324 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.1825 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 5.9297 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 7.1187 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 7.4631 -4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 7.3082 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 1.2254 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 3 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 2 0 26 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 44 49 1 0 49 50 2 0 49 51 1 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 1 0 56 59 1 0 59 60 1 0 59 61 2 0 14 9 1 0 52 18 1 0 61 53 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 4 66 1 0 7 67 1 0 8 68 1 0 10 69 1 0 11 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 17 74 1 0 18 75 1 1 19 76 1 1 20 77 1 0 21 78 1 6 22 79 1 0 22 80 1 0 22 81 1 0 25 82 1 0 26 83 1 6 27 84 1 1 28 85 1 0 30 86 1 0 30 87 1 0 34 88 1 0 35 89 1 0 35 90 1 0 36 91 1 0 36 92 1 0 37 93 1 1 38 94 1 0 38 95 1 0 38 96 1 0 39 97 1 6 40 98 1 0 40 99 1 0 43100 1 0 44101 1 6 45102 1 0 45103 1 0 48104 1 0 52105 1 1 54106 1 0 55107 1 0 58108 1 0 58109 1 0 58110 1 0 61111 1 0 M END PDB for NP0017341 (Crocadepsin A)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 5.271 -0.970 -3.559 0.00 0.00 C+0 HETATM 2 C UNK 0 4.122 -0.669 -2.645 0.00 0.00 C+0 HETATM 3 C UNK 0 4.140 -0.980 -1.361 0.00 0.00 C+0 HETATM 4 N UNK 0 5.356 -1.629 -0.930 0.00 0.00 N+0 HETATM 5 C UNK 0 6.119 -1.001 0.076 0.00 0.00 C+0 HETATM 6 O UNK 0 5.766 0.087 0.592 0.00 0.00 O+0 HETATM 7 C UNK 0 7.377 -1.609 0.568 0.00 0.00 C+0 HETATM 8 C UNK 0 8.097 -1.042 1.501 0.00 0.00 C+0 HETATM 9 C UNK 0 9.323 -1.609 1.998 0.00 0.00 C+0 HETATM 10 C UNK 0 9.853 -2.777 1.555 0.00 0.00 C+0 HETATM 11 C UNK 0 11.045 -3.290 2.066 0.00 0.00 C+0 HETATM 12 C UNK 0 11.742 -2.630 3.049 0.00 0.00 C+0 HETATM 13 C UNK 0 11.206 -1.445 3.499 0.00 0.00 C+0 HETATM 14 C UNK 0 10.035 -0.936 3.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.073 -0.729 -0.441 0.00 0.00 C+0 HETATM 16 O UNK 0 3.207 -1.067 0.763 0.00 0.00 O+0 HETATM 17 N UNK 0 1.810 -0.103 -0.773 0.00 0.00 N+0 HETATM 18 C UNK 0 0.781 0.123 0.187 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.344 -0.834 0.228 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.264 -0.514 1.246 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.122 -1.176 -0.987 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.343 -0.289 -1.036 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.492 -2.643 -0.952 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.443 -3.398 -0.909 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.733 -3.236 -0.957 0.00 0.00 N+0 HETATM 26 C UNK 0 -3.829 -3.201 -1.877 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.056 -4.613 -2.472 0.00 0.00 C+0 HETATM 28 O UNK 0 -5.154 -4.543 -3.351 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.925 -5.111 -3.236 0.00 0.00 C+0 HETATM 30 N UNK 0 -3.017 -5.325 -4.638 0.00 0.00 N+0 HETATM 31 O UNK 0 -1.823 -5.375 -2.708 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.146 -2.875 -1.264 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.063 -2.600 -2.123 0.00 0.00 O+0 HETATM 34 N UNK 0 -5.492 -2.834 0.075 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.938 -2.052 1.146 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.034 -1.425 2.020 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.825 0.065 2.202 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.050 0.783 0.897 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.487 0.394 2.775 0.00 0.00 C+0 HETATM 40 N UNK 0 -4.269 -0.373 4.011 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.470 1.822 3.198 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.551 2.232 3.736 0.00 0.00 O+0 HETATM 43 N UNK 0 -3.390 2.704 3.051 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.565 2.826 1.854 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.691 4.282 1.435 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.071 4.690 1.131 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.996 3.875 1.201 0.00 0.00 O+0 HETATM 48 O UNK 0 -4.310 6.000 0.766 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.104 2.643 2.198 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.795 3.495 3.122 0.00 0.00 O+0 HETATM 51 O UNK 0 -0.357 1.744 1.607 0.00 0.00 O+0 HETATM 52 C UNK 0 0.500 1.556 0.550 0.00 0.00 C+0 HETATM 53 C UNK 0 0.388 2.528 -0.564 0.00 0.00 C+0 HETATM 54 C UNK 0 0.593 3.899 -0.290 0.00 0.00 C+0 HETATM 55 C UNK 0 0.506 4.887 -1.207 0.00 0.00 C+0 HETATM 56 C UNK 0 0.197 4.569 -2.516 0.00 0.00 C+0 HETATM 57 O UNK 0 0.096 5.552 -3.493 0.00 0.00 O+0 HETATM 58 C UNK 0 0.304 6.923 -3.218 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.012 3.248 -2.832 0.00 0.00 C+0 HETATM 60 Cl UNK 0 -0.410 2.760 -4.473 0.00 0.00 Cl+0 HETATM 61 C UNK 0 0.083 2.239 -1.863 0.00 0.00 C+0 HETATM 62 H UNK 0 5.744 -1.940 -3.295 0.00 0.00 H+0 HETATM 63 H UNK 0 5.992 -0.133 -3.419 0.00 0.00 H+0 HETATM 64 H UNK 0 4.911 -1.038 -4.603 0.00 0.00 H+0 HETATM 65 H UNK 0 3.279 -0.190 -3.067 0.00 0.00 H+0 HETATM 66 H UNK 0 5.678 -2.535 -1.338 0.00 0.00 H+0 HETATM 67 H UNK 0 7.689 -2.538 0.136 0.00 0.00 H+0 HETATM 68 H UNK 0 7.750 -0.083 1.928 0.00 0.00 H+0 HETATM 69 H UNK 0 9.362 -3.357 0.782 0.00 0.00 H+0 HETATM 70 H UNK 0 11.416 -4.225 1.673 0.00 0.00 H+0 HETATM 71 H UNK 0 12.676 -3.016 3.461 0.00 0.00 H+0 HETATM 72 H UNK 0 11.764 -0.926 4.279 0.00 0.00 H+0 HETATM 73 H UNK 0 9.636 -0.003 3.372 0.00 0.00 H+0 HETATM 74 H UNK 0 1.793 0.135 -1.789 0.00 0.00 H+0 HETATM 75 H UNK 0 1.355 -0.236 1.177 0.00 0.00 H+0 HETATM 76 H UNK 0 0.031 -1.859 0.601 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.735 -0.519 2.092 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.564 -1.086 -1.938 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.519 0.171 -0.017 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.279 -0.804 -1.260 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.233 0.490 -1.806 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.942 -3.865 -0.099 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.647 -2.544 -2.777 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.344 -5.322 -1.674 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.983 -3.906 -4.086 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.648 -4.578 -5.271 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.447 -6.216 -4.978 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.299 -3.476 0.374 0.00 0.00 H+0 HETATM 89 H UNK 0 -4.294 -1.230 0.851 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.418 -2.786 1.831 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.990 -1.596 1.503 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.103 -1.877 3.011 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.610 0.400 2.910 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.085 1.063 0.441 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.643 1.685 1.068 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.634 0.115 0.208 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.658 0.260 2.072 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.926 0.071 4.707 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.276 -0.262 4.293 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.186 3.319 3.899 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.940 2.135 1.123 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.232 4.948 2.193 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.095 4.403 0.503 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.837 6.770 1.197 0.00 0.00 H+0 HETATM 105 H UNK 0 1.534 1.932 1.010 0.00 0.00 H+0 HETATM 106 H UNK 0 0.840 4.183 0.737 0.00 0.00 H+0 HETATM 107 H UNK 0 0.672 5.930 -0.954 0.00 0.00 H+0 HETATM 108 H UNK 0 1.333 7.119 -2.829 0.00 0.00 H+0 HETATM 109 H UNK 0 0.230 7.463 -4.191 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.434 7.308 -2.481 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.101 1.225 -2.184 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 1 3 65 CONECT 3 2 4 15 CONECT 4 3 5 66 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 67 CONECT 8 7 9 68 CONECT 9 8 10 14 CONECT 10 9 11 69 CONECT 11 10 12 70 CONECT 12 11 13 71 CONECT 13 12 14 72 CONECT 14 13 9 73 CONECT 15 3 16 17 CONECT 16 15 CONECT 17 15 18 74 CONECT 18 17 19 52 75 CONECT 19 18 20 21 76 CONECT 20 19 77 CONECT 21 19 22 23 78 CONECT 22 21 79 80 81 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 82 CONECT 26 25 27 32 83 CONECT 27 26 28 29 84 CONECT 28 27 85 CONECT 29 27 30 31 CONECT 30 29 86 87 CONECT 31 29 CONECT 32 26 33 34 CONECT 33 32 CONECT 34 32 35 88 CONECT 35 34 36 89 90 CONECT 36 35 37 91 92 CONECT 37 36 38 39 93 CONECT 38 37 94 95 96 CONECT 39 37 40 41 97 CONECT 40 39 98 99 CONECT 41 39 42 43 CONECT 42 41 CONECT 43 41 44 100 CONECT 44 43 45 49 101 CONECT 45 44 46 102 103 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 104 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 18 105 CONECT 53 52 54 61 CONECT 54 53 55 106 CONECT 55 54 56 107 CONECT 56 55 57 59 CONECT 57 56 58 CONECT 58 57 108 109 110 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 53 111 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 4 CONECT 67 7 CONECT 68 8 CONECT 69 10 CONECT 70 11 CONECT 71 12 CONECT 72 13 CONECT 73 14 CONECT 74 17 CONECT 75 18 CONECT 76 19 CONECT 77 20 CONECT 78 21 CONECT 79 22 CONECT 80 22 CONECT 81 22 CONECT 82 25 CONECT 83 26 CONECT 84 27 CONECT 85 28 CONECT 86 30 CONECT 87 30 CONECT 88 34 CONECT 89 35 CONECT 90 35 CONECT 91 36 CONECT 92 36 CONECT 93 37 CONECT 94 38 CONECT 95 38 CONECT 96 38 CONECT 97 39 CONECT 98 40 CONECT 99 40 CONECT 100 43 CONECT 101 44 CONECT 102 45 CONECT 103 45 CONECT 104 48 CONECT 105 52 CONECT 106 54 CONECT 107 55 CONECT 108 58 CONECT 109 58 CONECT 110 58 CONECT 111 61 MASTER 0 0 0 0 0 0 0 0 111 0 226 0 END SMILES for NP0017341 (Crocadepsin A)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)C(\N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[H])=C(/[H])C([H])([H])[H])[C@]([H])(OC1=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H])[C@@]([H])(O[H])C(=O)N([H])[H] INCHI for NP0017341 (Crocadepsin A)InChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)/b14-11+,24-5-/t19-,20-,25-,29-,30+,31-,32-,33+,34+/m0/s1 3D Structure for NP0017341 (Crocadepsin A) | 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Synonyms |
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Chemical Formula | C40H50ClN7O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 872.3300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 871.31551 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S,7S,12S,15S,16S,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[(2Z)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S,7S,12S,15S,16S,18R)-6-amino-12-[(R)-carbamoyl(hydroxy)methyl]-18-(3-chloro-4-methoxyphenyl)-16-hydroxy-7,15-dimethyl-2,5,11,14-tetraoxo-17-[(2Z)-2-[(2E)-3-phenylprop-2-enamido]but-2-enamido]-1-oxa-4,10,13-triazacyclooctadecan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=C(Cl)C=C(C=C1)[C@H]1OC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)[C@@H](C)CCNC(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)[C@H]1NC(=O)C(\NC(=O)\C=C\C1=CC=CC=C1)=C\C)[C@@H](O)C(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H50ClN7O13/c1-5-24(45-27(49)14-11-21-9-7-6-8-10-21)37(56)47-30-32(52)20(3)36(55)48-31(33(53)35(43)54)39(58)44-16-15-19(2)29(42)38(57)46-25(18-28(50)51)40(59)61-34(30)22-12-13-26(60-4)23(41)17-22/h5-14,17,19-20,25,29-34,52-53H,15-16,18,42H2,1-4H3,(H2,43,54)(H,44,58)(H,45,49)(H,46,57)(H,47,56)(H,48,55)(H,50,51)/b14-11+,24-5-/t19-,20-,25-,29-,30+,31-,32-,33+,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LACPFJTYQYYLPY-AYUSDXEPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA003607 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78442511 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139584095 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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