Showing NP-Card for Quinomycin H2 (NP0018455)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:04:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:28:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quinomycin H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quinomycin H2 is found in Streptomyces. It was first documented in 2018 (PMID: 30018424). Based on a literature review very few articles have been published on N-[(1R,4S,7R,11S,14R,17S,20R,24S)-6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0018455 (Quinomycin H2)Mrv1652307042107403D 143148 0 0 0 0 999 V2000 0.8624 2.1792 -3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 1.4478 -2.6524 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.9989 -1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1645 -0.3283 -1.3437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -1.4086 0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1428 -2.8717 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0249 -3.4461 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -3.4533 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.9251 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -4.9946 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -3.5695 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3985 -4.4088 -1.3342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5678 -3.9233 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -5.8353 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -2.1357 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.7678 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.1577 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.8732 1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6146 -0.1936 2.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8371 -0.0550 1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.1140 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -2.2075 2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 -0.9080 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.8702 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1255 -1.6228 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3247 -0.4233 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.1678 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 1.0652 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 2.0117 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 1.7696 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3591 0.5405 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 0.2939 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.0410 3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.8044 4.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 2.3496 2.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.9914 1.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0405 2.5942 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 2.8745 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 3.5413 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 2.2263 1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 1.4092 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 2.2420 -0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6579 2.4207 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 1.4719 -1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 3.5066 -0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 3.9557 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 4.1916 0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 5.6439 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3488 6.0483 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 6.4258 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 3.4654 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 4.1200 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 2.2958 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 1.7446 0.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8295 0.5345 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9255 -0.0477 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 0.2490 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 1.0447 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4380 -0.2328 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 0.1657 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8230 -0.2133 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0340 0.2331 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2304 -0.1852 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3028 -1.0470 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1101 -1.4863 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8812 -1.0746 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6998 -1.5187 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -1.0930 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 -1.5780 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.4081 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.1359 2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -1.7334 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -2.4292 0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1086 -1.5699 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -3.5337 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -4.4772 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -3.6807 -0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -4.8969 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 2.2501 -4.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.4465 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.1696 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 0.6230 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.1954 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.1413 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -2.9399 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -5.3367 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -4.5416 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -5.8395 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -3.8391 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.3371 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -4.8338 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 -3.2820 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -3.4124 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -6.3540 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -5.8224 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -6.3848 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.1366 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -1.8226 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.0138 3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 0.8133 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -2.8363 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2512 -0.9171 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5931 1.2673 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8676 2.9884 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 2.5361 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 3.0488 3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 4.1300 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 1.5400 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 3.1469 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 2.9373 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.1173 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 2.0866 2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 0.5758 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 3.0752 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.1943 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 4.0565 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 4.8757 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 4.1528 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 5.9924 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 5.3390 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 7.0050 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 6.3699 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 5.7054 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 7.1856 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 6.9815 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 2.4257 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 1.3710 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 1.0256 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -0.6821 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9490 0.9108 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1621 0.1722 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2664 -1.3637 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1076 -2.1781 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7090 -2.2017 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -2.2047 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -2.4168 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.8982 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 -1.4338 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 -2.0642 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.6007 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -5.2044 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -4.7055 -2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -5.7422 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 19 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 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 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 55 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 42 3 1 0 0 0 0 68 59 1 0 0 0 0 77 6 1 0 0 0 0 32 23 1 0 0 0 0 66 61 1 0 0 0 0 31 26 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 3 82 1 1 0 0 0 5 83 1 0 0 0 0 5 84 1 0 0 0 0 6 85 1 6 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 10 88 1 0 0 0 0 11 89 1 1 0 0 0 12 90 1 6 0 0 0 13 91 1 0 0 0 0 13 92 1 0 0 0 0 13 93 1 0 0 0 0 14 94 1 0 0 0 0 14 95 1 0 0 0 0 14 96 1 0 0 0 0 18 97 1 0 0 0 0 18 98 1 0 0 0 0 19 99 1 1 0 0 0 20100 1 0 0 0 0 24101 1 0 0 0 0 27102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 35106 1 0 0 0 0 36107 1 1 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 6 0 0 0 46115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 1 0 0 0 48119 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 54126 1 0 0 0 0 54127 1 0 0 0 0 55128 1 1 0 0 0 56129 1 0 0 0 0 62130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 67134 1 0 0 0 0 69135 1 0 0 0 0 72136 1 0 0 0 0 73137 1 6 0 0 0 74138 1 0 0 0 0 74139 1 0 0 0 0 74140 1 0 0 0 0 78141 1 0 0 0 0 78142 1 0 0 0 0 78143 1 0 0 0 0 M END 3D MOL for NP0018455 (Quinomycin H2)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 0.8624 2.1792 -3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 1.4478 -2.6524 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.9989 -1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1645 -0.3283 -1.3437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -1.4086 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -2.8717 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0249 -3.4461 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -3.4533 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.9251 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -4.9946 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -3.5695 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3985 -4.4088 -1.3342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5678 -3.9233 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -5.8353 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -2.1357 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.7678 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.1577 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.8732 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -0.1936 2.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8371 -0.0550 1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.1140 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -2.2075 2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 -0.9080 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.8702 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1255 -1.6228 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3247 -0.4233 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.1678 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 1.0652 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 2.0117 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 1.7696 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3591 0.5405 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 0.2939 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.0410 3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.8044 4.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 2.3496 2.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.9914 1.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0405 2.5942 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 2.8745 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 3.5413 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 2.2263 1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 1.4092 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 2.2420 -0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6579 2.4207 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 1.4719 -1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 3.5066 -0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 3.9557 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 4.1916 0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 5.6439 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3488 6.0483 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 6.4258 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 3.4654 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 4.1200 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 2.2958 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 1.7446 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.5345 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9255 -0.0477 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 0.2490 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 1.0447 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4380 -0.2328 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 0.1657 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8230 -0.2133 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0340 0.2331 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2304 -0.1852 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3028 -1.0470 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1101 -1.4863 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8812 -1.0746 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6998 -1.5187 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -1.0930 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 -1.5780 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.4081 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.1359 2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -1.7334 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -2.4292 0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1086 -1.5699 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -3.5337 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -4.4772 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -3.6807 -0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -4.8969 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 2.2501 -4.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.4465 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.1696 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 0.6230 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.1954 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.1413 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -2.9399 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -5.3367 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -4.5416 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -5.8395 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -3.8391 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.3371 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -4.8338 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 -3.2820 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -3.4124 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -6.3540 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2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 55 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 42 3 1 0 68 59 1 0 77 6 1 0 32 23 1 0 66 61 1 0 31 26 1 0 1 79 1 0 1 80 1 0 1 81 1 0 3 82 1 1 5 83 1 0 5 84 1 0 6 85 1 6 10 86 1 0 10 87 1 0 10 88 1 0 11 89 1 1 12 90 1 6 13 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 14 96 1 0 18 97 1 0 18 98 1 0 19 99 1 1 20100 1 0 24101 1 0 27102 1 0 28103 1 0 29104 1 0 30105 1 0 35106 1 0 36107 1 1 37108 1 0 37109 1 0 37110 1 0 41111 1 0 41112 1 0 41113 1 0 42114 1 6 46115 1 0 46116 1 0 46117 1 0 47118 1 1 48119 1 1 49120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 54126 1 0 54127 1 0 55128 1 1 56129 1 0 62130 1 0 63131 1 0 64132 1 0 65133 1 0 67134 1 0 69135 1 0 72136 1 0 73137 1 6 74138 1 0 74139 1 0 74140 1 0 78141 1 0 78142 1 0 78143 1 0 M END 3D SDF for NP0018455 (Quinomycin H2)Mrv1652307042107403D 143148 0 0 0 0 999 V2000 0.8624 2.1792 -3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 1.4478 -2.6524 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.9989 -1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1645 -0.3283 -1.3437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -1.4086 0.0841 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1428 -2.8717 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0249 -3.4461 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -3.4533 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.9251 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -4.9946 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -3.5695 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3985 -4.4088 -1.3342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5678 -3.9233 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -5.8353 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -2.1357 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.7678 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.1577 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.8732 1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6146 -0.1936 2.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8371 -0.0550 1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.1140 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 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1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 19 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 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 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 55 70 1 0 0 0 0 70 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 42 3 1 0 0 0 0 68 59 1 0 0 0 0 77 6 1 0 0 0 0 32 23 1 0 0 0 0 66 61 1 0 0 0 0 31 26 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 3 82 1 1 0 0 0 5 83 1 0 0 0 0 5 84 1 0 0 0 0 6 85 1 6 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 10 88 1 0 0 0 0 11 89 1 1 0 0 0 12 90 1 6 0 0 0 13 91 1 0 0 0 0 13 92 1 0 0 0 0 13 93 1 0 0 0 0 14 94 1 0 0 0 0 14 95 1 0 0 0 0 14 96 1 0 0 0 0 18 97 1 0 0 0 0 18 98 1 0 0 0 0 19 99 1 1 0 0 0 20100 1 0 0 0 0 24101 1 0 0 0 0 27102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 30105 1 0 0 0 0 35106 1 0 0 0 0 36107 1 1 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 6 0 0 0 46115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 1 0 0 0 48119 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 54126 1 0 0 0 0 54127 1 0 0 0 0 55128 1 1 0 0 0 56129 1 0 0 0 0 62130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 67134 1 0 0 0 0 69135 1 0 0 0 0 72136 1 0 0 0 0 73137 1 6 0 0 0 74138 1 0 0 0 0 74139 1 0 0 0 0 74140 1 0 0 0 0 78141 1 0 0 0 0 78142 1 0 0 0 0 78143 1 0 0 0 0 M END > <DATABASE_ID> NP0018455 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52+/m0/s1 > <INCHI_KEY> ZEPHHYQCQZIXDY-IGYHIOTESA-N > <FORMULA> C52H65N11O13S2 > <MOLECULAR_WEIGHT> 1116.28 > <EXACT_MASS> 1115.420473545 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 115.15311014960368 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide > <ALOGPS_LOGP> 2.89 > <JCHEM_LOGP> 2.0875574249999986 > <ALOGPS_LOGS> -4.85 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.70382244868214 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.027033949610502 > <JCHEM_PKA_STRONGEST_BASIC> 0.27579885896152134 > <JCHEM_POLAR_SURFACE_AREA> 309.14 > <JCHEM_REFRACTIVITY> 282.97560000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.58e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0018455 (Quinomycin H2)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 0.8624 2.1792 -3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 1.4478 -2.6524 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.9989 -1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1645 -0.3283 -1.3437 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -1.4086 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 -2.8717 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0249 -3.4461 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -3.4533 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -3.9251 0.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -4.9946 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3811 -3.5695 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3985 -4.4088 -1.3342 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5678 -3.9233 -2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -5.8353 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -2.1357 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 -1.7678 -1.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -1.1577 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5417 -0.8732 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -0.1936 2.5985 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8371 -0.0550 1.8756 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 -1.1140 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -2.2075 2.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 -0.9080 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.8702 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1255 -1.6228 0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3247 -0.4233 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4657 -0.1678 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 1.0652 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7205 2.0117 -1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 1.7696 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3591 0.5405 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 0.2939 0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.0410 3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.8044 4.4248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 2.3496 2.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3626 2.9914 1.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0405 2.5942 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 2.8745 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 3.5413 2.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 2.2263 1.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 1.4092 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 2.2420 -0.3739 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6579 2.4207 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 1.4719 -1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 3.5066 -0.5743 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 3.9557 -1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 4.1916 0.6676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 5.6439 0.6353 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3488 6.0483 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 6.4258 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 3.4654 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 4.1200 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 2.2958 1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 1.7446 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 0.5345 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9255 -0.0477 0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 0.2490 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3849 1.0447 1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4380 -0.2328 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6532 0.1657 0.6223 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8230 -0.2133 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0340 0.2331 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2304 -0.1852 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3028 -1.0470 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1101 -1.4863 -1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8812 -1.0746 -0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6998 -1.5187 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -1.0930 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 -1.5780 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 -0.4081 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.1359 2.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 -1.7334 1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -2.4292 0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1086 -1.5699 -1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -3.5337 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 -4.4772 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -3.6807 -0.3265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -4.8969 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 2.2501 -4.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.4465 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 3.1696 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 0.6230 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -1.1954 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.1413 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -2.9399 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 -5.3367 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -4.5416 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -5.8395 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 -3.8391 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -4.3371 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -4.8338 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 -3.2820 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3435 -3.4124 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -6.3540 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6744 -5.8224 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -6.3848 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.1366 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -1.8226 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 -1.0138 3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 0.8133 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -2.8363 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2512 -0.9171 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5931 1.2673 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8676 2.9884 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8431 2.5361 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 3.0488 3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 4.1300 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 1.5400 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 3.1469 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 2.9373 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.1173 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 2.0866 2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 0.5758 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 3.0752 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 3.1943 -2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4191 4.0565 -1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 4.8757 -2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 4.1528 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 5.9924 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 5.3390 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 7.0050 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 6.3699 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 5.7054 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 7.1856 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 6.9815 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0611 2.4257 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 1.3710 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 1.0256 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7487 -0.6821 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9490 0.9108 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1621 0.1722 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2664 -1.3637 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1076 -2.1781 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7090 -2.2017 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -2.2047 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 -2.4168 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 -2.8982 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 -1.4338 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 -2.0642 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 -0.6007 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -5.2044 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -4.7055 -2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -5.7422 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 19 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 47 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 68 69 1 0 55 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 73 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 42 3 1 0 68 59 1 0 77 6 1 0 32 23 1 0 66 61 1 0 31 26 1 0 1 79 1 0 1 80 1 0 1 81 1 0 3 82 1 1 5 83 1 0 5 84 1 0 6 85 1 6 10 86 1 0 10 87 1 0 10 88 1 0 11 89 1 1 12 90 1 6 13 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 14 96 1 0 18 97 1 0 18 98 1 0 19 99 1 1 20100 1 0 24101 1 0 27102 1 0 28103 1 0 29104 1 0 30105 1 0 35106 1 0 36107 1 1 37108 1 0 37109 1 0 37110 1 0 41111 1 0 41112 1 0 41113 1 0 42114 1 6 46115 1 0 46116 1 0 46117 1 0 47118 1 1 48119 1 1 49120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 54126 1 0 54127 1 0 55128 1 1 56129 1 0 62130 1 0 63131 1 0 64132 1 0 65133 1 0 67134 1 0 69135 1 0 72136 1 0 73137 1 6 74138 1 0 74139 1 0 74140 1 0 78141 1 0 78142 1 0 78143 1 0 M END PDB for NP0018455 (Quinomycin H2)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 0.862 2.179 -3.785 0.00 0.00 C+0 HETATM 2 S UNK 0 2.078 1.448 -2.652 0.00 0.00 S+0 HETATM 3 C UNK 0 1.331 0.999 -1.057 0.00 0.00 C+0 HETATM 4 S UNK 0 0.165 -0.328 -1.344 0.00 0.00 S+0 HETATM 5 C UNK 0 -0.074 -1.409 0.084 0.00 0.00 C+0 HETATM 6 C UNK 0 0.143 -2.872 -0.184 0.00 0.00 C+0 HETATM 7 C UNK 0 1.025 -3.446 0.900 0.00 0.00 C+0 HETATM 8 O UNK 0 0.422 -3.453 2.029 0.00 0.00 O+0 HETATM 9 N UNK 0 2.306 -3.925 0.818 0.00 0.00 N+0 HETATM 10 C UNK 0 2.639 -4.995 1.809 0.00 0.00 C+0 HETATM 11 C UNK 0 3.381 -3.570 -0.064 0.00 0.00 C+0 HETATM 12 C UNK 0 3.398 -4.409 -1.334 0.00 0.00 C+0 HETATM 13 C UNK 0 4.568 -3.923 -2.162 0.00 0.00 C+0 HETATM 14 C UNK 0 3.709 -5.835 -0.934 0.00 0.00 C+0 HETATM 15 C UNK 0 3.512 -2.136 -0.367 0.00 0.00 C+0 HETATM 16 O UNK 0 3.139 -1.768 -1.541 0.00 0.00 O+0 HETATM 17 O UNK 0 3.988 -1.158 0.462 0.00 0.00 O+0 HETATM 18 C UNK 0 3.542 -0.873 1.733 0.00 0.00 C+0 HETATM 19 C UNK 0 4.615 -0.194 2.599 0.00 0.00 C+0 HETATM 20 N UNK 0 5.837 -0.055 1.876 0.00 0.00 N+0 HETATM 21 C UNK 0 6.780 -1.114 1.863 0.00 0.00 C+0 HETATM 22 O UNK 0 6.617 -2.208 2.454 0.00 0.00 O+0 HETATM 23 C UNK 0 8.023 -0.908 1.104 0.00 0.00 C+0 HETATM 24 C UNK 0 8.995 -1.870 0.956 0.00 0.00 C+0 HETATM 25 N UNK 0 10.126 -1.623 0.244 0.00 0.00 N+0 HETATM 26 C UNK 0 10.325 -0.423 -0.340 0.00 0.00 C+0 HETATM 27 C UNK 0 11.466 -0.168 -1.058 0.00 0.00 C+0 HETATM 28 C UNK 0 11.694 1.065 -1.668 0.00 0.00 C+0 HETATM 29 C UNK 0 10.720 2.012 -1.514 0.00 0.00 C+0 HETATM 30 C UNK 0 9.581 1.770 -0.802 0.00 0.00 C+0 HETATM 31 C UNK 0 9.359 0.541 -0.197 0.00 0.00 C+0 HETATM 32 N UNK 0 8.261 0.294 0.498 0.00 0.00 N+0 HETATM 33 C UNK 0 4.114 1.041 3.241 0.00 0.00 C+0 HETATM 34 O UNK 0 3.632 0.804 4.425 0.00 0.00 O+0 HETATM 35 N UNK 0 4.073 2.350 2.820 0.00 0.00 N+0 HETATM 36 C UNK 0 3.363 2.991 1.708 0.00 0.00 C+0 HETATM 37 C UNK 0 4.040 2.594 0.448 0.00 0.00 C+0 HETATM 38 C UNK 0 1.911 2.874 1.792 0.00 0.00 C+0 HETATM 39 O UNK 0 1.429 3.541 2.813 0.00 0.00 O+0 HETATM 40 N UNK 0 0.936 2.226 1.051 0.00 0.00 N+0 HETATM 41 C UNK 0 -0.079 1.409 1.782 0.00 0.00 C+0 HETATM 42 C UNK 0 0.732 2.242 -0.374 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.658 2.421 -0.797 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.188 1.472 -1.481 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.554 3.507 -0.574 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.361 3.956 -1.725 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.726 4.192 0.668 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.064 5.644 0.635 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.349 6.048 0.010 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.888 6.426 0.059 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.733 3.465 1.548 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.995 4.120 2.602 0.00 0.00 O+0 HETATM 53 O UNK 0 -3.281 2.296 1.274 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.209 1.745 0.429 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.830 0.535 1.142 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.926 -0.048 0.392 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.230 0.249 0.758 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.385 1.045 1.755 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.438 -0.233 0.147 0.00 0.00 C+0 HETATM 60 N UNK 0 -9.653 0.166 0.622 0.00 0.00 N+0 HETATM 61 C UNK 0 -10.823 -0.213 0.134 0.00 0.00 C+0 HETATM 62 C UNK 0 -12.034 0.233 0.675 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.230 -0.185 0.142 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.303 -1.047 -0.929 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.110 -1.486 -1.459 0.00 0.00 C+0 HETATM 66 C UNK 0 -10.881 -1.075 -0.934 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.700 -1.519 -1.465 0.00 0.00 C+0 HETATM 68 C UNK 0 -8.489 -1.093 -0.919 0.00 0.00 C+0 HETATM 69 O UNK 0 -7.324 -1.578 -1.500 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.809 -0.408 1.605 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.996 0.136 2.455 0.00 0.00 O+0 HETATM 72 N UNK 0 -3.566 -1.733 1.312 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.324 -2.429 0.068 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.109 -1.570 -1.131 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.324 -3.534 0.206 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.803 -4.477 0.959 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.040 -3.681 -0.327 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.844 -4.897 -1.163 0.00 0.00 C+0 HETATM 79 H UNK 0 1.367 2.250 -4.774 0.00 0.00 H+0 HETATM 80 H UNK 0 0.038 1.446 -3.940 0.00 0.00 H+0 HETATM 81 H UNK 0 0.502 3.170 -3.466 0.00 0.00 H+0 HETATM 82 H UNK 0 2.126 0.623 -0.424 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.934 -1.195 0.701 0.00 0.00 H+0 HETATM 84 H UNK 0 0.809 -1.141 0.759 0.00 0.00 H+0 HETATM 85 H UNK 0 0.723 -2.940 -1.121 0.00 0.00 H+0 HETATM 86 H UNK 0 3.661 -5.337 1.720 0.00 0.00 H+0 HETATM 87 H UNK 0 2.544 -4.542 2.838 0.00 0.00 H+0 HETATM 88 H UNK 0 1.941 -5.840 1.686 0.00 0.00 H+0 HETATM 89 H UNK 0 4.382 -3.839 0.418 0.00 0.00 H+0 HETATM 90 H UNK 0 2.494 -4.337 -1.931 0.00 0.00 H+0 HETATM 91 H UNK 0 5.000 -4.834 -2.668 0.00 0.00 H+0 HETATM 92 H UNK 0 4.168 -3.282 -2.965 0.00 0.00 H+0 HETATM 93 H UNK 0 5.343 -3.412 -1.545 0.00 0.00 H+0 HETATM 94 H UNK 0 2.889 -6.354 -0.447 0.00 0.00 H+0 HETATM 95 H UNK 0 4.674 -5.822 -0.383 0.00 0.00 H+0 HETATM 96 H UNK 0 3.936 -6.385 -1.884 0.00 0.00 H+0 HETATM 97 H UNK 0 2.721 -0.137 1.699 0.00 0.00 H+0 HETATM 98 H UNK 0 3.182 -1.823 2.212 0.00 0.00 H+0 HETATM 99 H UNK 0 4.836 -1.014 3.362 0.00 0.00 H+0 HETATM 100 H UNK 0 6.054 0.813 1.369 0.00 0.00 H+0 HETATM 101 H UNK 0 8.872 -2.836 1.407 0.00 0.00 H+0 HETATM 102 H UNK 0 12.251 -0.917 -1.189 0.00 0.00 H+0 HETATM 103 H UNK 0 12.593 1.267 -2.234 0.00 0.00 H+0 HETATM 104 H UNK 0 10.868 2.988 -1.985 0.00 0.00 H+0 HETATM 105 H UNK 0 8.843 2.536 -0.704 0.00 0.00 H+0 HETATM 106 H UNK 0 4.662 3.049 3.408 0.00 0.00 H+0 HETATM 107 H UNK 0 3.632 4.130 1.763 0.00 0.00 H+0 HETATM 108 H UNK 0 4.120 1.540 0.225 0.00 0.00 H+0 HETATM 109 H UNK 0 3.700 3.147 -0.464 0.00 0.00 H+0 HETATM 110 H UNK 0 5.137 2.937 0.506 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.885 1.117 1.134 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.437 2.087 2.591 0.00 0.00 H+0 HETATM 113 H UNK 0 0.423 0.576 2.268 0.00 0.00 H+0 HETATM 114 H UNK 0 1.386 3.075 -0.784 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.320 3.194 -2.559 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.419 4.056 -1.506 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.975 4.876 -2.178 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.725 4.153 1.215 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.112 5.992 1.715 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.185 5.339 0.250 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.727 7.005 0.537 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.314 6.370 -1.041 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.176 5.705 -0.400 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.221 7.186 -0.688 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.318 6.981 0.831 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.061 2.426 0.164 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.856 1.371 -0.548 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.310 1.026 2.057 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.749 -0.682 -0.414 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.949 0.911 1.515 0.00 0.00 H+0 HETATM 131 H UNK 0 -14.162 0.172 0.577 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.266 -1.364 -1.337 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.108 -2.178 -2.314 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.709 -2.202 -2.309 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.312 -2.205 -2.273 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.539 -2.417 2.150 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.354 -2.898 -0.143 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.967 -1.434 -1.794 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.289 -2.064 -1.742 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.720 -0.601 -0.775 0.00 0.00 H+0 HETATM 141 H UNK 0 0.217 -5.204 -1.175 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.104 -4.705 -2.221 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.396 -5.742 -0.704 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 42 82 CONECT 4 3 5 CONECT 5 4 6 83 84 CONECT 6 5 7 77 85 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 86 87 88 CONECT 11 9 12 15 89 CONECT 12 11 13 14 90 CONECT 13 12 91 92 93 CONECT 14 12 94 95 96 CONECT 15 11 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 97 98 CONECT 19 18 20 33 99 CONECT 20 19 21 100 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 101 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 102 CONECT 28 27 29 103 CONECT 29 28 30 104 CONECT 30 29 31 105 CONECT 31 30 32 26 CONECT 32 31 23 CONECT 33 19 34 35 CONECT 34 33 CONECT 35 33 36 106 CONECT 36 35 37 38 107 CONECT 37 36 108 109 110 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 111 112 113 CONECT 42 40 43 3 114 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 115 116 117 CONECT 47 45 48 51 118 CONECT 48 47 49 50 119 CONECT 49 48 120 121 122 CONECT 50 48 123 124 125 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 126 127 CONECT 55 54 56 70 128 CONECT 56 55 57 129 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 68 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 63 130 CONECT 63 62 64 131 CONECT 64 63 65 132 CONECT 65 64 66 133 CONECT 66 65 67 61 CONECT 67 66 68 134 CONECT 68 67 69 59 CONECT 69 68 135 CONECT 70 55 71 72 CONECT 71 70 CONECT 72 70 73 136 CONECT 73 72 74 75 137 CONECT 74 73 138 139 140 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 78 6 CONECT 78 77 141 142 143 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 3 CONECT 83 5 CONECT 84 5 CONECT 85 6 CONECT 86 10 CONECT 87 10 CONECT 88 10 CONECT 89 11 CONECT 90 12 CONECT 91 13 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 14 CONECT 96 14 CONECT 97 18 CONECT 98 18 CONECT 99 19 CONECT 100 20 CONECT 101 24 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 30 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 37 CONECT 111 41 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 46 CONECT 116 46 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 62 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 67 CONECT 135 69 CONECT 136 72 CONECT 137 73 CONECT 138 74 CONECT 139 74 CONECT 140 74 CONECT 141 78 CONECT 142 78 CONECT 143 78 MASTER 0 0 0 0 0 0 0 0 143 0 296 0 END SMILES for NP0018455 (Quinomycin H2)[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C3=C([H])N=C4C([H])=C([H])C([H])=C([H])C4=N3)C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018455 (Quinomycin H2)InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52+/m0/s1 3D Structure for NP0018455 (Quinomycin H2) | 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Synonyms |
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Chemical Formula | C52H65N11O13S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1116.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1115.42047 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CSC1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2N=C1)NC(=O)C1=NC2=CC=CC=C2C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZEPHHYQCQZIXDY-IGYHIOTESA-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 | NPA021807 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438858 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589576 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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