Showing NP-Card for Quinomycin H1 (NP0018454)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 03:04:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:28:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0018454 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quinomycin H1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quinomycin H1 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-29-(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 NP0018454 (Quinomycin H1)Mrv1652307042107403D 143148 0 0 0 0 999 V2000 0.1008 -0.1935 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.6734 1.5372 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.2175 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2278 -0.0041 -1.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 1.5277 -0.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4286 2.4282 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4141 3.1460 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 3.7010 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 3.2731 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.0384 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 3.6102 0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2423 5.0128 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1844 5.4403 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 6.0391 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.7446 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 2.9770 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.8052 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 0.5001 1.0573 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8335 -0.5358 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2175 -0.4406 0.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.2213 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.1211 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 -0.0883 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 0.1298 -0.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8494 0.2664 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 0.4831 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 0.6228 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 0.5530 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8202 0.3404 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 0.2010 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6061 -0.0170 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 -0.1601 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -0.3834 2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -1.8835 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.5575 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -2.4548 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -1.7402 -1.5228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8913 -1.8394 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -2.2070 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.1173 -3.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7523 -1.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -3.7381 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.4149 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4076 -3.6013 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -4.5188 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -3.9813 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -4.3886 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -4.0435 0.8685 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3980 -5.4069 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5833 -6.0033 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -6.4362 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -3.3502 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -3.7417 3.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -2.2006 1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -1.9986 0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3924 -0.5297 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8023 -0.1785 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 0.1045 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 0.0480 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9110 0.4604 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5484 0.7368 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8407 1.0661 -2.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5732 1.1418 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 1.4857 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6273 1.5504 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9996 1.2738 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6651 0.9335 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9415 0.8646 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6391 0.5352 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 0.3490 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -0.0482 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 1.6042 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 1.9862 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6529 2.2912 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 3.2218 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 4.3092 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 3.3146 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 4.4071 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.0718 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.3512 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.4140 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.5535 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.3817 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 2.1259 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 1.7379 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 3.2564 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 3.7233 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.0229 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 3.7310 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 4.9716 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 6.5548 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 5.1403 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 5.0955 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 6.2962 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 6.9882 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 5.7332 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 0.1987 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.3376 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -0.3227 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 -0.5408 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 0.5337 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6699 0.7926 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6842 0.6638 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2224 0.2768 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0136 -0.0809 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8559 -0.3956 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -3.3928 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -0.6466 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -2.2893 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -0.8634 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -2.5560 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -3.7314 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -4.7318 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -3.5292 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -2.0394 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -5.0676 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -3.4928 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -4.9504 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -3.4358 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -5.3176 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -7.0564 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -5.5139 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -6.1322 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -7.2685 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 -6.1529 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -6.9700 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 -2.4213 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -2.5923 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -0.4211 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -0.1368 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9532 0.6756 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4020 1.6988 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6801 1.8170 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5721 1.3299 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7251 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 2.3155 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.1766 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 2.3131 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 3.2665 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.5227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 4.0424 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 4.9073 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 5.2208 -0.6047 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 32 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 52 53 2 0 0 0 0 52 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 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 56 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 43 3 1 0 0 0 0 69 60 1 0 0 0 0 77 6 1 0 0 0 0 32 23 1 0 0 0 0 68 63 1 0 0 0 0 30 25 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 6 0 0 0 5 83 1 0 0 0 0 5 84 1 0 0 0 0 6 85 1 1 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 6 0 0 0 12 90 1 1 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 6 0 0 0 20100 1 0 0 0 0 26101 1 0 0 0 0 27102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 31105 1 0 0 0 0 33106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 1 0 0 0 38109 1 0 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 1 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 6 0 0 0 49120 1 6 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 50123 1 0 0 0 0 51124 1 0 0 0 0 51125 1 0 0 0 0 51126 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 56129 1 6 0 0 0 57130 1 0 0 0 0 61131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 66134 1 0 0 0 0 67135 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 NP0018454 (Quinomycin H1)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 0.1008 -0.1935 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.6734 1.5372 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.2175 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2278 -0.0041 -1.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 1.5277 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 2.4282 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4141 3.1460 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 3.7010 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 3.2731 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.0384 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 3.6102 0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2423 5.0128 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1844 5.4403 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 6.0391 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.7446 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 2.9770 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.8052 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 0.5001 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -0.5358 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2175 -0.4406 0.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.2213 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.1211 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 -0.0883 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 0.1298 -0.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8494 0.2664 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 0.4831 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 0.6228 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 0.5530 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8202 0.3404 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 0.2010 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6061 -0.0170 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 -0.1601 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -0.3834 2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -1.8835 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.5575 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -2.4548 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -1.7402 -1.5228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8913 -1.8394 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -2.2070 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.1173 -3.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7523 -1.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -3.7381 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.4149 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4076 -3.6013 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -4.5188 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -3.9813 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -4.3886 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -4.0435 0.8685 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3980 -5.4069 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5833 -6.0033 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -6.4362 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -3.3502 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -3.7417 3.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -2.2006 1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -1.9986 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 -0.5297 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8023 -0.1785 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 0.1045 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 0.0480 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9110 0.4604 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5484 0.7368 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8407 1.0661 -2.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5732 1.1418 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 1.4857 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6273 1.5504 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9996 1.2738 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6651 0.9335 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9415 0.8646 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6391 0.5352 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 0.3490 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -0.0482 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 1.6042 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 1.9862 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6529 2.2912 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 3.2218 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 4.3092 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 3.3146 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 4.4071 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.0718 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.3512 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.4140 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.5535 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.3817 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 2.1259 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 1.7379 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 3.2564 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 3.7233 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.0229 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 3.7310 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 4.9716 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 6.5548 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 5.1403 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 5.0955 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 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59 2 0 58 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 56 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 43 3 1 0 69 60 1 0 77 6 1 0 32 23 1 0 68 63 1 0 30 25 1 0 1 79 1 0 1 80 1 0 1 81 1 0 3 82 1 6 5 83 1 0 5 84 1 0 6 85 1 1 10 86 1 0 10 87 1 0 10 88 1 0 11 89 1 6 12 90 1 1 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 6 20100 1 0 26101 1 0 27102 1 0 28103 1 0 29104 1 0 31105 1 0 33106 1 0 36107 1 0 37108 1 1 38109 1 0 38110 1 0 38111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 1 47116 1 0 47117 1 0 47118 1 0 48119 1 6 49120 1 6 50121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 51126 1 0 55127 1 0 55128 1 0 56129 1 6 57130 1 0 61131 1 0 64132 1 0 65133 1 0 66134 1 0 67135 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 NP0018454 (Quinomycin H1)Mrv1652307042107403D 143148 0 0 0 0 999 V2000 0.1008 -0.1935 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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 32 33 1 0 0 0 0 19 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 48 52 1 0 0 0 0 52 53 2 0 0 0 0 52 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 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 56 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 43 3 1 0 0 0 0 69 60 1 0 0 0 0 77 6 1 0 0 0 0 32 23 1 0 0 0 0 68 63 1 0 0 0 0 30 25 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 6 0 0 0 5 83 1 0 0 0 0 5 84 1 0 0 0 0 6 85 1 1 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 6 0 0 0 12 90 1 1 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 6 0 0 0 20100 1 0 0 0 0 26101 1 0 0 0 0 27102 1 0 0 0 0 28103 1 0 0 0 0 29104 1 0 0 0 0 31105 1 0 0 0 0 33106 1 0 0 0 0 36107 1 0 0 0 0 37108 1 1 0 0 0 38109 1 0 0 0 0 38110 1 0 0 0 0 38111 1 0 0 0 0 42112 1 0 0 0 0 42113 1 0 0 0 0 42114 1 0 0 0 0 43115 1 1 0 0 0 47116 1 0 0 0 0 47117 1 0 0 0 0 47118 1 0 0 0 0 48119 1 6 0 0 0 49120 1 6 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 50123 1 0 0 0 0 51124 1 0 0 0 0 51125 1 0 0 0 0 51126 1 0 0 0 0 55127 1 0 0 0 0 55128 1 0 0 0 0 56129 1 6 0 0 0 57130 1 0 0 0 0 61131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 66134 1 0 0 0 0 67135 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> NP0018454 > <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])([H])S[C@]2([H])SC([H])([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)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)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,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52-/m0/s1 > <INCHI_KEY> HMUHNHNUVFKYAB-IGYHIOTESA-N > <FORMULA> C52H65N11O13S2 > <MOLECULAR_WEIGHT> 1116.28 > <EXACT_MASS> 1115.420473545 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 115.95721055849607 > <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,29S)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(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> 10.703823523594608 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.027033949629002 > <JCHEM_PKA_STRONGEST_BASIC> 0.27579885896152134 > <JCHEM_POLAR_SURFACE_AREA> 309.13999999999993 > <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,29S)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(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 NP0018454 (Quinomycin H1)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 0.1008 -0.1935 2.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.6734 1.5372 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 -1.2175 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2278 -0.0041 -1.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 1.5277 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 2.4282 0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4141 3.1460 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 3.7010 2.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 3.2731 1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 3.0384 2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 3.6102 0.1054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2423 5.0128 0.4175 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1844 5.4403 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 6.0391 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.7446 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 2.9770 -1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 1.8052 0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 0.5001 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 -0.5358 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2175 -0.4406 0.7578 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2549 -0.2213 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.1211 -1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 -0.0883 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 0.1298 -0.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8494 0.2664 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6843 0.4831 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0412 0.6228 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6083 0.5530 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8202 0.3404 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4480 0.2010 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6061 -0.0170 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 -0.1601 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4382 -0.3834 2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -1.8835 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -2.5575 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -2.4548 -0.3871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -1.7402 -1.5228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8913 -1.8394 -2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -2.2070 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.1173 -3.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -2.7523 -1.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -3.7381 -2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -2.4149 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4076 -3.6013 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -4.5188 0.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -3.9813 1.3276 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 -4.3886 2.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -4.0435 0.8685 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3980 -5.4069 0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5833 -6.0033 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5078 -6.4362 1.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -3.3502 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0011 -3.7417 3.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 -2.2006 1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2944 -1.9986 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3924 -0.5297 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8023 -0.1785 -0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4982 0.1045 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8726 0.0480 -2.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9110 0.4604 -1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5484 0.7368 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8407 1.0661 -2.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5732 1.1418 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 1.4857 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6273 1.5504 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9996 1.2738 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6651 0.9335 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9415 0.8646 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6391 0.5352 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 0.3490 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -0.0482 2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 1.6042 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5571 1.9862 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6529 2.2912 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 3.2218 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 4.3092 -0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 3.3146 -0.5167 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 4.4071 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -1.0718 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.3512 3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.4140 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.5535 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.3817 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 2.1259 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 1.7379 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 3.2564 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 3.7233 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.0229 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 3.7310 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 4.9716 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 6.5548 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 5.1403 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 5.0955 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 6.2962 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 6.9882 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 5.7332 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 0.1987 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.3376 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -0.3227 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 -0.5408 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2098 0.5337 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6699 0.7926 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6842 0.6638 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2224 0.2768 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0136 -0.0809 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8559 -0.3956 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -3.3928 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -0.6466 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -2.2893 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -0.8634 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -2.5560 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 -3.7314 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -4.7318 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 -3.5292 -1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -2.0394 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -5.0676 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -3.4928 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -4.9504 2.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -3.4358 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -5.3176 0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -7.0564 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -5.5139 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -6.1322 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -7.2685 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1163 -6.1529 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 -6.9700 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 -2.4213 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -2.5923 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -0.4211 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3152 -0.1368 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9532 0.6756 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4020 1.6988 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6801 1.8170 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5721 1.3299 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2055 0.7251 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 2.3155 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.1766 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 2.3131 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 3.2665 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.5227 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 4.0424 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 4.9073 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 5.2208 -0.6047 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 32 33 1 0 19 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 48 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 2 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 56 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 43 3 1 0 69 60 1 0 77 6 1 0 32 23 1 0 68 63 1 0 30 25 1 0 1 79 1 0 1 80 1 0 1 81 1 0 3 82 1 6 5 83 1 0 5 84 1 0 6 85 1 1 10 86 1 0 10 87 1 0 10 88 1 0 11 89 1 6 12 90 1 1 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 6 20100 1 0 26101 1 0 27102 1 0 28103 1 0 29104 1 0 31105 1 0 33106 1 0 36107 1 0 37108 1 1 38109 1 0 38110 1 0 38111 1 0 42112 1 0 42113 1 0 42114 1 0 43115 1 1 47116 1 0 47117 1 0 47118 1 0 48119 1 6 49120 1 6 50121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 51126 1 0 55127 1 0 55128 1 0 56129 1 6 57130 1 0 61131 1 0 64132 1 0 65133 1 0 66134 1 0 67135 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 NP0018454 (Quinomycin H1)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 0.101 -0.194 2.535 0.00 0.00 C+0 HETATM 2 S UNK 0 -1.327 -0.673 1.537 0.00 0.00 S+0 HETATM 3 C UNK 0 -0.863 -1.218 -0.099 0.00 0.00 C+0 HETATM 4 S UNK 0 -0.228 -0.004 -1.209 0.00 0.00 S+0 HETATM 5 C UNK 0 0.381 1.528 -0.682 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.429 2.428 0.173 0.00 0.00 C+0 HETATM 7 C UNK 0 0.414 3.146 1.194 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.189 3.701 2.175 0.00 0.00 O+0 HETATM 9 N UNK 0 1.818 3.273 1.183 0.00 0.00 N+0 HETATM 10 C UNK 0 2.482 3.038 2.474 0.00 0.00 C+0 HETATM 11 C UNK 0 2.680 3.610 0.105 0.00 0.00 C+0 HETATM 12 C UNK 0 3.242 5.013 0.418 0.00 0.00 C+0 HETATM 13 C UNK 0 4.184 5.440 -0.715 0.00 0.00 C+0 HETATM 14 C UNK 0 2.141 6.039 0.468 0.00 0.00 C+0 HETATM 15 C UNK 0 3.876 2.745 -0.074 0.00 0.00 C+0 HETATM 16 O UNK 0 4.489 2.977 -1.190 0.00 0.00 O+0 HETATM 17 O UNK 0 4.365 1.805 0.745 0.00 0.00 O+0 HETATM 18 C UNK 0 4.061 0.500 1.057 0.00 0.00 C+0 HETATM 19 C UNK 0 4.833 -0.536 0.259 0.00 0.00 C+0 HETATM 20 N UNK 0 6.218 -0.441 0.758 0.00 0.00 N+0 HETATM 21 C UNK 0 7.255 -0.221 -0.147 0.00 0.00 C+0 HETATM 22 O UNK 0 6.924 -0.121 -1.382 0.00 0.00 O+0 HETATM 23 C UNK 0 8.679 -0.088 0.120 0.00 0.00 C+0 HETATM 24 N UNK 0 9.539 0.130 -0.926 0.00 0.00 N+0 HETATM 25 C UNK 0 10.849 0.266 -0.748 0.00 0.00 C+0 HETATM 26 C UNK 0 11.684 0.483 -1.848 0.00 0.00 C+0 HETATM 27 C UNK 0 13.041 0.623 -1.680 0.00 0.00 C+0 HETATM 28 C UNK 0 13.608 0.553 -0.430 0.00 0.00 C+0 HETATM 29 C UNK 0 12.820 0.340 0.681 0.00 0.00 C+0 HETATM 30 C UNK 0 11.448 0.201 0.492 0.00 0.00 C+0 HETATM 31 C UNK 0 10.606 -0.017 1.557 0.00 0.00 C+0 HETATM 32 C UNK 0 9.240 -0.160 1.374 0.00 0.00 C+0 HETATM 33 O UNK 0 8.438 -0.383 2.499 0.00 0.00 O+0 HETATM 34 C UNK 0 4.271 -1.884 0.438 0.00 0.00 C+0 HETATM 35 O UNK 0 4.740 -2.558 1.416 0.00 0.00 O+0 HETATM 36 N UNK 0 3.272 -2.455 -0.387 0.00 0.00 N+0 HETATM 37 C UNK 0 2.795 -1.740 -1.523 0.00 0.00 C+0 HETATM 38 C UNK 0 3.891 -1.839 -2.597 0.00 0.00 C+0 HETATM 39 C UNK 0 1.532 -2.207 -2.096 0.00 0.00 C+0 HETATM 40 O UNK 0 1.395 -2.117 -3.368 0.00 0.00 O+0 HETATM 41 N UNK 0 0.426 -2.752 -1.416 0.00 0.00 N+0 HETATM 42 C UNK 0 -0.403 -3.738 -2.116 0.00 0.00 C+0 HETATM 43 C UNK 0 0.030 -2.415 -0.067 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.408 -3.601 0.636 0.00 0.00 C+0 HETATM 45 O UNK 0 0.514 -4.519 0.593 0.00 0.00 O+0 HETATM 46 N UNK 0 -1.551 -3.981 1.328 0.00 0.00 N+0 HETATM 47 C UNK 0 -1.363 -4.389 2.739 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.926 -4.043 0.869 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.398 -5.407 0.471 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.583 -6.003 -0.658 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.508 -6.436 1.535 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.825 -3.350 1.825 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.001 -3.742 3.013 0.00 0.00 O+0 HETATM 54 O UNK 0 -4.557 -2.201 1.501 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.294 -1.999 0.342 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.392 -0.530 0.031 0.00 0.00 C+0 HETATM 57 N UNK 0 -6.802 -0.179 -0.012 0.00 0.00 N+0 HETATM 58 C UNK 0 -7.498 0.105 -1.202 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.873 0.048 -2.291 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.911 0.460 -1.228 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.548 0.737 -2.418 0.00 0.00 C+0 HETATM 62 N UNK 0 -10.841 1.066 -2.448 0.00 0.00 N+0 HETATM 63 C UNK 0 -11.573 1.142 -1.321 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.921 1.486 -1.360 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.627 1.550 -0.190 0.00 0.00 C+0 HETATM 66 C UNK 0 -13.000 1.274 1.026 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.665 0.934 1.062 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.941 0.865 -0.110 0.00 0.00 C+0 HETATM 69 N UNK 0 -9.639 0.535 -0.105 0.00 0.00 N+0 HETATM 70 C UNK 0 -4.684 0.349 0.971 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.556 -0.048 2.183 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.119 1.604 0.686 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.557 1.986 -0.587 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.653 2.291 -1.604 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.749 3.222 -0.496 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.423 4.309 -0.388 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.335 3.315 -0.517 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.726 4.407 -1.292 0.00 0.00 C+0 HETATM 79 H UNK 0 0.657 -1.072 2.924 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.253 0.351 3.453 0.00 0.00 H+0 HETATM 81 H UNK 0 0.838 0.414 1.981 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.823 -1.554 -0.600 0.00 0.00 H+0 HETATM 83 H UNK 0 1.364 1.382 -0.141 0.00 0.00 H+0 HETATM 84 H UNK 0 0.615 2.126 -1.620 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.089 1.738 0.782 0.00 0.00 H+0 HETATM 86 H UNK 0 3.564 3.256 2.406 0.00 0.00 H+0 HETATM 87 H UNK 0 2.082 3.723 3.249 0.00 0.00 H+0 HETATM 88 H UNK 0 2.386 2.023 2.845 0.00 0.00 H+0 HETATM 89 H UNK 0 2.193 3.731 -0.868 0.00 0.00 H+0 HETATM 90 H UNK 0 3.825 4.972 1.343 0.00 0.00 H+0 HETATM 91 H UNK 0 4.248 6.555 -0.755 0.00 0.00 H+0 HETATM 92 H UNK 0 3.784 5.140 -1.705 0.00 0.00 H+0 HETATM 93 H UNK 0 5.223 5.096 -0.530 0.00 0.00 H+0 HETATM 94 H UNK 0 1.769 6.296 -0.560 0.00 0.00 H+0 HETATM 95 H UNK 0 2.598 6.988 0.838 0.00 0.00 H+0 HETATM 96 H UNK 0 1.266 5.733 1.045 0.00 0.00 H+0 HETATM 97 H UNK 0 3.018 0.199 1.075 0.00 0.00 H+0 HETATM 98 H UNK 0 4.420 0.338 2.123 0.00 0.00 H+0 HETATM 99 H UNK 0 4.875 -0.323 -0.822 0.00 0.00 H+0 HETATM 100 H UNK 0 6.395 -0.541 1.782 0.00 0.00 H+0 HETATM 101 H UNK 0 11.210 0.534 -2.819 0.00 0.00 H+0 HETATM 102 H UNK 0 13.670 0.793 -2.564 0.00 0.00 H+0 HETATM 103 H UNK 0 14.684 0.664 -0.296 0.00 0.00 H+0 HETATM 104 H UNK 0 13.222 0.277 1.689 0.00 0.00 H+0 HETATM 105 H UNK 0 11.014 -0.081 2.573 0.00 0.00 H+0 HETATM 106 H UNK 0 8.856 -0.396 3.407 0.00 0.00 H+0 HETATM 107 H UNK 0 2.899 -3.393 -0.155 0.00 0.00 H+0 HETATM 108 H UNK 0 2.667 -0.647 -1.270 0.00 0.00 H+0 HETATM 109 H UNK 0 4.821 -2.289 -2.194 0.00 0.00 H+0 HETATM 110 H UNK 0 4.103 -0.863 -3.052 0.00 0.00 H+0 HETATM 111 H UNK 0 3.534 -2.556 -3.393 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.180 -3.731 -3.203 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.135 -4.732 -1.725 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.470 -3.529 -1.992 0.00 0.00 H+0 HETATM 115 H UNK 0 0.994 -2.039 0.414 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.120 -5.068 3.107 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.396 -3.493 3.409 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.391 -4.950 2.864 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.038 -3.436 -0.085 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.438 -5.318 0.018 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.975 -7.056 -0.784 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.754 -5.514 -1.619 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.525 -6.132 -0.367 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.137 -7.269 1.073 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.116 -6.153 2.418 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.566 -6.970 1.779 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.325 -2.421 0.522 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.836 -2.592 -0.473 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.032 -0.421 -1.034 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.315 -0.137 0.901 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.953 0.676 -3.334 0.00 0.00 H+0 HETATM 132 H UNK 0 -13.402 1.699 -2.309 0.00 0.00 H+0 HETATM 133 H UNK 0 -14.680 1.817 -0.206 0.00 0.00 H+0 HETATM 134 H UNK 0 -13.572 1.330 1.934 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.206 0.725 2.009 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.102 2.316 1.448 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.914 1.177 -0.912 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.635 2.313 -1.135 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.505 3.267 -2.112 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.561 1.523 -2.411 0.00 0.00 H+0 HETATM 141 H UNK 0 0.084 4.042 -1.955 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.442 4.907 -1.972 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.392 5.221 -0.605 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 43 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 34 99 CONECT 20 19 21 100 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 27 101 CONECT 27 26 28 102 CONECT 28 27 29 103 CONECT 29 28 30 104 CONECT 30 29 31 25 CONECT 31 30 32 105 CONECT 32 31 33 23 CONECT 33 32 106 CONECT 34 19 35 36 CONECT 35 34 CONECT 36 34 37 107 CONECT 37 36 38 39 108 CONECT 38 37 109 110 111 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 43 CONECT 42 41 112 113 114 CONECT 43 41 44 3 115 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 116 117 118 CONECT 48 46 49 52 119 CONECT 49 48 50 51 120 CONECT 50 49 121 122 123 CONECT 51 49 124 125 126 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 127 128 CONECT 56 55 57 70 129 CONECT 57 56 58 130 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 69 CONECT 61 60 62 131 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 132 CONECT 65 64 66 133 CONECT 66 65 67 134 CONECT 67 66 68 135 CONECT 68 67 69 63 CONECT 69 68 60 CONECT 70 56 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 26 CONECT 102 27 CONECT 103 28 CONECT 104 29 CONECT 105 31 CONECT 106 33 CONECT 107 36 CONECT 108 37 CONECT 109 38 CONECT 110 38 CONECT 111 38 CONECT 112 42 CONECT 113 42 CONECT 114 42 CONECT 115 43 CONECT 116 47 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 51 CONECT 126 51 CONECT 127 55 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 61 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 67 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 NP0018454 (Quinomycin H1)[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])([H])S[C@]2([H])SC([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0018454 (Quinomycin H1)InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)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,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52-/m0/s1 3D Structure for NP0018454 (Quinomycin H1) | 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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,29S)-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(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,29S)-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(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=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2N=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)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,54,66)(H,55,67)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HMUHNHNUVFKYAB-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 | NPA021806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139589575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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