Showing NP-Card for Quinomycin I (NP0019002)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:33:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quinomycin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quinomycin I is found in Streptomyces sp. HCCB11876. It was first documented in 2019 (PMID: 30560938). Based on a literature review very few articles have been published on N-[(1R,4S,7R,11S,14R,17S,20R,24S)-11,24-bis[(2S)-butan-2-yl]-6,19-dihydroxy-20-{[hydroxy(quinoxalin-2-yl)methylidene]amino}-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26,28-heptaoxo-9,22-dioxa-28λ⁴-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019002 (Quinomycin I)Mrv1652307042107433D 148153 0 0 0 0 999 V2000 4.3243 -5.0921 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -4.4015 -1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6055 -4.7389 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -6.2531 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -4.0006 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1837 -2.5133 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -1.8760 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -1.9315 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.1666 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8017 0.2828 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2608 0.4654 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 0.7253 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.8227 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 0.8902 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 1.1602 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 1.3153 2.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1327 1.2046 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 1.3579 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 1.2499 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5763 0.9799 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 0.8294 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4572 0.9353 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1256 0.7861 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 1.2572 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.8724 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5280 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.9090 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0015 3.5992 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.8316 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 4.7885 1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 3.8252 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 5.0615 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 2.6530 -1.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8360 2.8967 -2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 2.3914 -3.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 3.5569 -1.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 4.0895 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 3.7934 -0.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 5.1922 -0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2551 6.2599 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 5.3971 1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8326 5.1042 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 3.3089 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 4.0390 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 2.0139 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 1.3041 0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5969 -0.1894 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0167 -0.5046 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -1.3326 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 -1.8115 2.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 -1.6403 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 -2.4365 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9669 -2.7384 2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 -2.2651 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0876 -2.5652 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -2.0732 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2922 -1.2794 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9382 -0.9762 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1570 -1.4646 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8275 -1.1714 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -0.7083 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 0.1307 -1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.0488 -1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -2.9092 -0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0439 -3.9155 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -3.6489 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -4.8320 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -3.2310 -1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -3.4466 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.5827 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3419 -1.2421 0.2177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8027 0.1389 -0.1475 S 0 0 1 0 0 4 0 0 0 0 0 0 1.3738 -0.0437 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.7018 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 2.3989 1.5601 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 1.2336 2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -3.3928 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -3.3007 2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -4.2595 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -5.5422 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -4.5267 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -5.2039 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -6.0852 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -3.3421 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -4.9323 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -4.5222 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -6.7355 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -6.5322 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -6.6586 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -4.4116 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -1.4954 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.0662 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 0.4178 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 0.3941 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 1.2535 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9853 1.5707 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3132 1.3758 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1826 0.9019 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6867 0.6177 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 3.3397 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.9884 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 2.9070 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 4.5928 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 3.7161 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 5.0269 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 5.1312 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 5.9499 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.0858 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 4.8062 -3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 4.5590 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 3.2207 -3.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 3.1462 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 5.4619 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 6.1741 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 6.3868 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 7.2786 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 4.8280 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 6.4657 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 5.6390 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 5.2927 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 4.0223 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 1.4548 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 1.6463 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -0.7146 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5834 -0.1073 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 -2.8150 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 -3.1863 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9267 -2.3197 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9227 -0.9115 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5139 -0.3492 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -2.5043 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -2.3587 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -4.0826 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -4.8953 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -3.5241 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -2.8937 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -3.0611 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.5294 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -2.3700 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -1.0281 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -1.2109 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.3485 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 1.7881 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.3682 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.9433 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -6.0785 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -6.1809 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -5.2219 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 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 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 38 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 47 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 70 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 79 5 1 0 0 0 0 23 14 1 0 0 0 0 74 33 1 0 0 0 0 22 17 1 0 0 0 0 60 51 1 0 0 0 0 59 54 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 2 84 1 0 0 0 0 2 85 1 0 0 0 0 3 86 1 6 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 5 90 1 1 0 0 0 9 91 1 0 0 0 0 9 92 1 0 0 0 0 10 93 1 1 0 0 0 11 94 1 0 0 0 0 15 95 1 0 0 0 0 18 96 1 0 0 0 0 19 97 1 0 0 0 0 20 98 1 0 0 0 0 21 99 1 0 0 0 0 26100 1 0 0 0 0 27101 1 1 0 0 0 28102 1 0 0 0 0 28103 1 0 0 0 0 28104 1 0 0 0 0 32105 1 0 0 0 0 32106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 6 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 1 0 0 0 39113 1 1 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 46122 1 0 0 0 0 46123 1 0 0 0 0 47124 1 1 0 0 0 48125 1 0 0 0 0 52126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 0 0 0 0 57129 1 0 0 0 0 58130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 1 0 0 0 65133 1 0 0 0 0 65134 1 0 0 0 0 65135 1 0 0 0 0 69136 1 0 0 0 0 69137 1 0 0 0 0 69138 1 0 0 0 0 70139 1 6 0 0 0 71140 1 0 0 0 0 71141 1 0 0 0 0 74142 1 6 0 0 0 76143 1 0 0 0 0 76144 1 0 0 0 0 76145 1 0 0 0 0 80146 1 0 0 0 0 80147 1 0 0 0 0 80148 1 0 0 0 0 M END 3D MOL for NP0019002 (Quinomycin I)RDKit 3D 148153 0 0 0 0 0 0 0 0999 V2000 4.3243 -5.0921 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -4.4015 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -4.7389 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -6.2531 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -4.0006 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1837 -2.5133 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -1.8760 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -1.9315 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.1666 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 0.2828 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2608 0.4654 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 0.7253 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.8227 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 0.8902 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 1.1602 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 1.3153 2.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1327 1.2046 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 1.3579 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 1.2499 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5763 0.9799 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 0.8294 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4572 0.9353 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1256 0.7861 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 1.2572 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.8724 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5280 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.9090 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0015 3.5992 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.8316 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 4.7885 1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 3.8252 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 5.0615 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 2.6530 -1.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8360 2.8967 -2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 2.3914 -3.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 3.5569 -1.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 4.0895 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 3.7934 -0.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 5.1922 -0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2551 6.2599 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 5.3971 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 5.1042 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 3.3089 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 4.0390 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 2.0139 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 1.3041 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 -0.1894 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0167 -0.5046 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -1.3326 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 -1.8115 2.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 -1.6403 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 -2.4365 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9669 -2.7384 2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 -2.2651 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0876 -2.5652 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -2.0732 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2922 -1.2794 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9382 -0.9762 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1570 -1.4646 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8275 -1.1714 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -0.7083 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 0.1307 -1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.0488 -1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -2.9092 -0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0439 -3.9155 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -3.6489 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -4.8320 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -3.2310 -1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -3.4466 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.5827 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3419 -1.2421 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 0.1389 -0.1475 S 0 0 0 0 0 4 0 0 0 0 0 0 1.3738 -0.0437 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.7018 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 2.3989 1.5601 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 1.2336 2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -3.3928 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -3.3007 2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -4.2595 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -5.5422 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -4.5267 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -5.2039 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -6.0852 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -3.3421 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -4.9323 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -4.5222 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -6.7355 -0.3535 H 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2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 10 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 38 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 47 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 72 71 1 6 72 73 2 0 72 74 1 0 74 75 1 0 75 76 1 0 70 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 79 5 1 0 23 14 1 0 74 33 1 0 22 17 1 0 60 51 1 0 59 54 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 6 4 87 1 0 4 88 1 0 4 89 1 0 5 90 1 1 9 91 1 0 9 92 1 0 10 93 1 1 11 94 1 0 15 95 1 0 18 96 1 0 19 97 1 0 20 98 1 0 21 99 1 0 26100 1 0 27101 1 1 28102 1 0 28103 1 0 28104 1 0 32105 1 0 32106 1 0 32107 1 0 33108 1 6 37109 1 0 37110 1 0 37111 1 0 38112 1 1 39113 1 1 40114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 42121 1 0 46122 1 0 46123 1 0 47124 1 1 48125 1 0 52126 1 0 55127 1 0 56128 1 0 57129 1 0 58130 1 0 63131 1 0 64132 1 1 65133 1 0 65134 1 0 65135 1 0 69136 1 0 69137 1 0 69138 1 0 70139 1 6 71140 1 0 71141 1 0 74142 1 6 76143 1 0 76144 1 0 76145 1 0 80146 1 0 80147 1 0 80148 1 0 M END 3D SDF for NP0019002 (Quinomycin I)Mrv1652307042107433D 148153 0 0 0 0 999 V2000 4.3243 -5.0921 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -4.4015 -1.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6055 -4.7389 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -6.2531 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -4.0006 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1837 -2.5133 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -1.8760 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -1.9315 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.1666 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8017 0.2828 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2608 0.4654 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 0.7253 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.8227 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 0.8902 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 1.1602 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 1.3153 2.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1327 1.2046 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 1.3579 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 1.2499 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5763 0.9799 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 0.8294 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4572 0.9353 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1256 0.7861 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 1.2572 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.8724 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5280 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.9090 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0015 3.5992 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.8316 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 4.7885 1.2199 O 0 0 0 0 0 0 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0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 10 24 1 0 0 0 0 24 25 2 0 0 0 0 24 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 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 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 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 38 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 47 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 70 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 79 5 1 0 0 0 0 23 14 1 0 0 0 0 74 33 1 0 0 0 0 22 17 1 0 0 0 0 60 51 1 0 0 0 0 59 54 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 2 84 1 0 0 0 0 2 85 1 0 0 0 0 3 86 1 6 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 5 90 1 1 0 0 0 9 91 1 0 0 0 0 9 92 1 0 0 0 0 10 93 1 1 0 0 0 11 94 1 0 0 0 0 15 95 1 0 0 0 0 18 96 1 0 0 0 0 19 97 1 0 0 0 0 20 98 1 0 0 0 0 21 99 1 0 0 0 0 26100 1 0 0 0 0 27101 1 1 0 0 0 28102 1 0 0 0 0 28103 1 0 0 0 0 28104 1 0 0 0 0 32105 1 0 0 0 0 32106 1 0 0 0 0 32107 1 0 0 0 0 33108 1 6 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 37111 1 0 0 0 0 38112 1 1 0 0 0 39113 1 1 0 0 0 40114 1 0 0 0 0 40115 1 0 0 0 0 40116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 42120 1 0 0 0 0 42121 1 0 0 0 0 46122 1 0 0 0 0 46123 1 0 0 0 0 47124 1 1 0 0 0 48125 1 0 0 0 0 52126 1 0 0 0 0 55127 1 0 0 0 0 56128 1 0 0 0 0 57129 1 0 0 0 0 58130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 1 0 0 0 65133 1 0 0 0 0 65134 1 0 0 0 0 65135 1 0 0 0 0 69136 1 0 0 0 0 69137 1 0 0 0 0 69138 1 0 0 0 0 70139 1 6 0 0 0 71140 1 0 0 0 0 71141 1 0 0 0 0 74142 1 6 0 0 0 76143 1 0 0 0 0 76144 1 0 0 0 0 76145 1 0 0 0 0 80146 1 0 0 0 0 80147 1 0 0 0 0 80148 1 0 0 0 0 M END > <DATABASE_ID> NP0019002 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[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])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])[S@](=O)C2([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C53H68N12O13S2/c1-12-27(3)40-51(74)77-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)78-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-80(76)53(42)79-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)/t27-,28-,29-,30-,37+,38+,39-,40-,41-,42+,53+,80+/m0/s1 > <INCHI_KEY> VHHJQOBJTHKUEY-GQPBGUONSA-N > <FORMULA> C53H68N12O13S2 > <MOLECULAR_WEIGHT> 1145.32 > <EXACT_MASS> 1144.447022646 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 148 > <JCHEM_AVERAGE_POLARIZABILITY> 118.25894043605277 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R,28R)-11,24-bis[(2S)-butan-2-yl]-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide > <ALOGPS_LOGP> 1.92 > <JCHEM_LOGP> 0.16875556233333527 > <ALOGPS_LOGS> -3.76 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.147899510939482 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.54614678676547 > <JCHEM_PKA_STRONGEST_BASIC> 0.5768288931150337 > <JCHEM_POLAR_SURFACE_AREA> 318.86999999999995 > <JCHEM_REFRACTIVITY> 289.2051000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.01e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R,28R)-11,24-bis[(2S)-butan-2-yl]-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0019002 (Quinomycin I)RDKit 3D 148153 0 0 0 0 0 0 0 0999 V2000 4.3243 -5.0921 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 -4.4015 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -4.7389 0.2973 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5491 -6.2531 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -4.0006 1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1837 -2.5133 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -1.8760 2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -1.9315 0.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.1666 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 0.2828 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2608 0.4654 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 0.7253 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 0.8227 2.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4043 0.8902 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1161 1.1602 2.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4502 1.3153 2.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1327 1.2046 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 1.3579 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2292 1.2499 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5763 0.9799 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 0.8294 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4572 0.9353 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1256 0.7861 0.3246 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 1.2572 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.8724 -1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5280 -0.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 2.9090 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0015 3.5992 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 3.8316 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 4.7885 1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 3.8252 -0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 5.0615 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 2.6530 -1.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8360 2.8967 -2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 2.3914 -3.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 3.5569 -1.9773 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 4.0895 -3.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 3.7934 -0.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8128 5.1922 -0.2748 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2551 6.2599 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 5.3971 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8326 5.1042 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 3.3089 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1824 4.0390 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 2.0139 -0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 1.3041 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 -0.1894 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0167 -0.5046 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 -1.3326 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9284 -1.8115 2.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0536 -1.6403 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 -2.4365 2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9669 -2.7384 2.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 -2.2651 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0876 -2.5652 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8757 -2.0732 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2922 -1.2794 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9382 -0.9762 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1570 -1.4646 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8275 -1.1714 0.1785 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0038 -0.7083 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 0.1307 -1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.0488 -1.1813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -2.9092 -0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0439 -3.9155 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 -3.6489 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -4.8320 -1.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -3.2310 -1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -3.4466 -2.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.5827 -0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3419 -1.2421 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 0.1389 -0.1475 S 0 0 0 0 0 4 0 0 0 0 0 0 1.3738 -0.0437 -1.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 1.7018 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1649 2.3989 1.5601 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 1.2336 2.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -3.3928 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5099 -3.3007 2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -4.2595 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 -5.5422 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -4.5267 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 -5.2039 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -6.0852 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -3.3421 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -4.9323 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -4.5222 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -6.7355 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -6.5322 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -6.6586 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 -4.4116 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 -1.4954 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -1.0662 -1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 0.4178 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8071 0.3941 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 1.2535 3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9853 1.5707 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3132 1.3758 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1826 0.9019 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6867 0.6177 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 3.3397 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.9884 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 2.9070 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 4.5928 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 3.7161 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 5.0269 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 5.1312 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 5.9499 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 2.0858 -1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 4.8062 -3.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 4.5590 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 3.2207 -3.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 3.1462 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 5.4619 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 6.1741 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 6.3868 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 7.2786 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 4.8280 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 6.4657 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 5.6390 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 5.2927 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 4.0223 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 1.4548 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 1.6463 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1779 -0.7146 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5834 -0.1073 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 -2.8150 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5563 -3.1863 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9267 -2.3197 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9227 -0.9115 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5139 -0.3492 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -2.5043 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -2.3587 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0041 -4.0826 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9192 -4.8953 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0529 -3.5241 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -2.8937 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 -3.0611 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -4.5294 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 -2.3700 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -1.0281 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -1.2109 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.3485 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 1.7881 3.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.3682 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 0.9433 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -6.0785 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -6.1809 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 -5.2219 3.0093 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 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 10 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 38 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 47 61 1 0 61 62 2 0 61 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 72 71 1 6 72 73 2 0 72 74 1 0 74 75 1 0 75 76 1 0 70 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 79 5 1 0 23 14 1 0 74 33 1 0 22 17 1 0 60 51 1 0 59 54 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 6 4 87 1 0 4 88 1 0 4 89 1 0 5 90 1 1 9 91 1 0 9 92 1 0 10 93 1 1 11 94 1 0 15 95 1 0 18 96 1 0 19 97 1 0 20 98 1 0 21 99 1 0 26100 1 0 27101 1 1 28102 1 0 28103 1 0 28104 1 0 32105 1 0 32106 1 0 32107 1 0 33108 1 6 37109 1 0 37110 1 0 37111 1 0 38112 1 1 39113 1 1 40114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 42121 1 0 46122 1 0 46123 1 0 47124 1 1 48125 1 0 52126 1 0 55127 1 0 56128 1 0 57129 1 0 58130 1 0 63131 1 0 64132 1 1 65133 1 0 65134 1 0 65135 1 0 69136 1 0 69137 1 0 69138 1 0 70139 1 6 71140 1 0 71141 1 0 74142 1 6 76143 1 0 76144 1 0 76145 1 0 80146 1 0 80147 1 0 80148 1 0 M END PDB for NP0019002 (Quinomycin I)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 4.324 -5.092 -1.989 0.00 0.00 C+0 HETATM 2 C UNK 0 3.269 -4.402 -1.109 0.00 0.00 C+0 HETATM 3 C UNK 0 3.606 -4.739 0.297 0.00 0.00 C+0 HETATM 4 C UNK 0 3.549 -6.253 0.426 0.00 0.00 C+0 HETATM 5 C UNK 0 2.919 -4.001 1.379 0.00 0.00 C+0 HETATM 6 C UNK 0 3.184 -2.513 1.390 0.00 0.00 C+0 HETATM 7 O UNK 0 2.262 -1.876 2.038 0.00 0.00 O+0 HETATM 8 O UNK 0 4.220 -1.932 0.821 0.00 0.00 O+0 HETATM 9 C UNK 0 4.595 -1.167 -0.238 0.00 0.00 C+0 HETATM 10 C UNK 0 4.802 0.283 0.239 0.00 0.00 C+0 HETATM 11 N UNK 0 6.261 0.465 0.302 0.00 0.00 N+0 HETATM 12 C UNK 0 6.960 0.725 1.483 0.00 0.00 C+0 HETATM 13 O UNK 0 6.373 0.823 2.587 0.00 0.00 O+0 HETATM 14 C UNK 0 8.404 0.890 1.458 0.00 0.00 C+0 HETATM 15 C UNK 0 9.116 1.160 2.611 0.00 0.00 C+0 HETATM 16 N UNK 0 10.450 1.315 2.633 0.00 0.00 N+0 HETATM 17 C UNK 0 11.133 1.205 1.486 0.00 0.00 C+0 HETATM 18 C UNK 0 12.498 1.358 1.480 0.00 0.00 C+0 HETATM 19 C UNK 0 13.229 1.250 0.321 0.00 0.00 C+0 HETATM 20 C UNK 0 12.576 0.980 -0.871 0.00 0.00 C+0 HETATM 21 C UNK 0 11.208 0.829 -0.846 0.00 0.00 C+0 HETATM 22 C UNK 0 10.457 0.935 0.313 0.00 0.00 C+0 HETATM 23 N UNK 0 9.126 0.786 0.325 0.00 0.00 N+0 HETATM 24 C UNK 0 4.278 1.257 -0.748 0.00 0.00 C+0 HETATM 25 O UNK 0 4.305 0.872 -1.967 0.00 0.00 O+0 HETATM 26 N UNK 0 3.769 2.528 -0.486 0.00 0.00 N+0 HETATM 27 C UNK 0 2.970 2.909 0.677 0.00 0.00 C+0 HETATM 28 C UNK 0 4.002 3.599 1.597 0.00 0.00 C+0 HETATM 29 C UNK 0 1.878 3.832 0.379 0.00 0.00 C+0 HETATM 30 O UNK 0 1.685 4.789 1.220 0.00 0.00 O+0 HETATM 31 N UNK 0 0.987 3.825 -0.721 0.00 0.00 N+0 HETATM 32 C UNK 0 0.776 5.061 -1.502 0.00 0.00 C+0 HETATM 33 C UNK 0 0.254 2.653 -1.166 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.836 2.897 -2.098 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.624 2.391 -3.288 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.054 3.557 -1.977 0.00 0.00 N+0 HETATM 37 C UNK 0 -2.609 4.090 -3.241 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.885 3.793 -0.819 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.813 5.192 -0.275 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.255 6.260 -1.262 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.389 5.397 1.082 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.833 5.104 1.266 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.289 3.309 -1.077 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.182 4.039 -1.591 0.00 0.00 O+0 HETATM 45 O UNK 0 -4.697 2.014 -0.765 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.408 1.304 0.394 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.597 -0.189 0.292 0.00 0.00 C+0 HETATM 48 N UNK 0 -6.017 -0.505 0.254 0.00 0.00 N+0 HETATM 49 C UNK 0 -6.635 -1.333 1.224 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.928 -1.812 2.159 0.00 0.00 O+0 HETATM 51 C UNK 0 -8.054 -1.640 1.164 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.640 -2.437 2.123 0.00 0.00 C+0 HETATM 53 N UNK 0 -9.967 -2.738 2.072 0.00 0.00 N+0 HETATM 54 C UNK 0 -10.729 -2.265 1.084 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.088 -2.565 1.014 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.876 -2.073 -0.015 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.292 -1.279 -0.972 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.938 -0.976 -0.908 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.157 -1.465 0.113 0.00 0.00 C+0 HETATM 60 N UNK 0 -8.828 -1.171 0.179 0.00 0.00 N+0 HETATM 61 C UNK 0 -4.004 -0.708 -0.968 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.811 0.131 -1.886 0.00 0.00 O+0 HETATM 63 N UNK 0 -3.658 -2.049 -1.181 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.977 -2.909 -0.200 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.044 -3.916 0.258 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.865 -3.649 -0.841 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.152 -4.832 -1.250 0.00 0.00 O+0 HETATM 68 N UNK 0 -0.554 -3.231 -1.059 0.00 0.00 N+0 HETATM 69 C UNK 0 0.044 -3.447 -2.390 0.00 0.00 C+0 HETATM 70 C UNK 0 0.302 -2.583 -0.056 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.342 -1.242 0.218 0.00 0.00 C+0 HETATM 72 S UNK 0 0.803 0.139 -0.148 0.00 0.00 S+0 HETATM 73 O UNK 0 1.374 -0.044 -1.555 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.142 1.702 -0.084 0.00 0.00 C+0 HETATM 75 S UNK 0 -0.165 2.399 1.560 0.00 0.00 S+0 HETATM 76 C UNK 0 -0.638 1.234 2.830 0.00 0.00 C+0 HETATM 77 C UNK 0 0.451 -3.393 1.162 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.510 -3.301 2.009 0.00 0.00 O+0 HETATM 79 N UNK 0 1.503 -4.260 1.531 0.00 0.00 N+0 HETATM 80 C UNK 0 1.125 -5.542 2.161 0.00 0.00 C+0 HETATM 81 H UNK 0 4.443 -4.527 -2.934 0.00 0.00 H+0 HETATM 82 H UNK 0 5.273 -5.204 -1.436 0.00 0.00 H+0 HETATM 83 H UNK 0 3.921 -6.085 -2.250 0.00 0.00 H+0 HETATM 84 H UNK 0 3.216 -3.342 -1.326 0.00 0.00 H+0 HETATM 85 H UNK 0 2.298 -4.932 -1.357 0.00 0.00 H+0 HETATM 86 H UNK 0 4.731 -4.522 0.439 0.00 0.00 H+0 HETATM 87 H UNK 0 4.190 -6.736 -0.354 0.00 0.00 H+0 HETATM 88 H UNK 0 3.943 -6.532 1.435 0.00 0.00 H+0 HETATM 89 H UNK 0 2.526 -6.659 0.356 0.00 0.00 H+0 HETATM 90 H UNK 0 3.371 -4.412 2.350 0.00 0.00 H+0 HETATM 91 H UNK 0 5.534 -1.495 -0.751 0.00 0.00 H+0 HETATM 92 H UNK 0 3.864 -1.066 -1.086 0.00 0.00 H+0 HETATM 93 H UNK 0 4.431 0.418 1.257 0.00 0.00 H+0 HETATM 94 H UNK 0 6.807 0.394 -0.602 0.00 0.00 H+0 HETATM 95 H UNK 0 8.586 1.254 3.543 0.00 0.00 H+0 HETATM 96 H UNK 0 12.985 1.571 2.437 0.00 0.00 H+0 HETATM 97 H UNK 0 14.313 1.376 0.342 0.00 0.00 H+0 HETATM 98 H UNK 0 13.183 0.902 -1.761 0.00 0.00 H+0 HETATM 99 H UNK 0 10.687 0.618 -1.774 0.00 0.00 H+0 HETATM 100 H UNK 0 3.941 3.340 -1.154 0.00 0.00 H+0 HETATM 101 H UNK 0 2.730 1.988 1.196 0.00 0.00 H+0 HETATM 102 H UNK 0 4.837 2.907 1.683 0.00 0.00 H+0 HETATM 103 H UNK 0 4.267 4.593 1.198 0.00 0.00 H+0 HETATM 104 H UNK 0 3.491 3.716 2.577 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.213 5.027 -1.944 0.00 0.00 H+0 HETATM 106 H UNK 0 1.510 5.131 -2.335 0.00 0.00 H+0 HETATM 107 H UNK 0 0.965 5.950 -0.866 0.00 0.00 H+0 HETATM 108 H UNK 0 1.089 2.086 -1.724 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.911 4.806 -3.724 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.571 4.559 -3.144 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.625 3.221 -3.977 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.572 3.146 0.049 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.700 5.462 -0.120 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.291 6.174 -1.590 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.501 6.387 -2.065 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.233 7.279 -0.743 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.817 4.828 1.876 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.250 6.466 1.433 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.503 5.639 0.575 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.140 5.293 2.344 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.007 4.022 1.139 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.383 1.455 0.793 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.100 1.646 1.220 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.178 -0.715 1.182 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.583 -0.107 -0.509 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.024 -2.815 2.916 0.00 0.00 H+0 HETATM 127 H UNK 0 -12.556 -3.186 1.757 0.00 0.00 H+0 HETATM 128 H UNK 0 -13.927 -2.320 -0.049 0.00 0.00 H+0 HETATM 129 H UNK 0 -12.923 -0.912 -1.757 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.514 -0.349 -1.677 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.884 -2.504 -2.090 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.717 -2.359 0.705 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.004 -4.083 1.354 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.919 -4.895 -0.232 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.053 -3.524 0.031 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.492 -2.894 -3.186 0.00 0.00 H+0 HETATM 137 H UNK 0 1.089 -3.061 -2.431 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.023 -4.529 -2.643 0.00 0.00 H+0 HETATM 139 H UNK 0 1.285 -2.370 -0.470 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.184 -1.028 -0.485 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.683 -1.211 1.249 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.190 1.349 -0.316 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.659 1.788 3.805 0.00 0.00 H+0 HETATM 144 H UNK 0 0.026 0.368 2.939 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.700 0.943 2.647 0.00 0.00 H+0 HETATM 146 H UNK 0 1.952 -6.079 2.602 0.00 0.00 H+0 HETATM 147 H UNK 0 0.532 -6.181 1.513 0.00 0.00 H+0 HETATM 148 H UNK 0 0.465 -5.222 3.009 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 5 86 CONECT 4 3 87 88 89 CONECT 5 3 6 79 90 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 91 92 CONECT 10 9 11 24 93 CONECT 11 10 12 94 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 23 CONECT 15 14 16 95 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 96 CONECT 19 18 20 97 CONECT 20 19 21 98 CONECT 21 20 22 99 CONECT 22 21 23 17 CONECT 23 22 14 CONECT 24 10 25 26 CONECT 25 24 CONECT 26 24 27 100 CONECT 27 26 28 29 101 CONECT 28 27 102 103 104 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 33 CONECT 32 31 105 106 107 CONECT 33 31 34 74 108 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 109 110 111 CONECT 38 36 39 43 112 CONECT 39 38 40 41 113 CONECT 40 39 114 115 116 CONECT 41 39 42 117 118 CONECT 42 41 119 120 121 CONECT 43 38 44 45 CONECT 44 43 CONECT 45 43 46 CONECT 46 45 47 122 123 CONECT 47 46 48 61 124 CONECT 48 47 49 125 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 60 CONECT 52 51 53 126 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 127 CONECT 56 55 57 128 CONECT 57 56 58 129 CONECT 58 57 59 130 CONECT 59 58 60 54 CONECT 60 59 51 CONECT 61 47 62 63 CONECT 62 61 CONECT 63 61 64 131 CONECT 64 63 65 66 132 CONECT 65 64 133 134 135 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 136 137 138 CONECT 70 68 71 77 139 CONECT 71 70 72 140 141 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 33 142 CONECT 75 74 76 CONECT 76 75 143 144 145 CONECT 77 70 78 79 CONECT 78 77 CONECT 79 77 80 5 CONECT 80 79 146 147 148 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 15 CONECT 96 18 CONECT 97 19 CONECT 98 20 CONECT 99 21 CONECT 100 26 CONECT 101 27 CONECT 102 28 CONECT 103 28 CONECT 104 28 CONECT 105 32 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 37 CONECT 110 37 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 40 CONECT 117 41 CONECT 118 41 CONECT 119 42 CONECT 120 42 CONECT 121 42 CONECT 122 46 CONECT 123 46 CONECT 124 47 CONECT 125 48 CONECT 126 52 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 58 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 65 CONECT 135 65 CONECT 136 69 CONECT 137 69 CONECT 138 69 CONECT 139 70 CONECT 140 71 CONECT 141 71 CONECT 142 74 CONECT 143 76 CONECT 144 76 CONECT 145 76 CONECT 146 80 CONECT 147 80 CONECT 148 80 MASTER 0 0 0 0 0 0 0 0 148 0 306 0 END SMILES for NP0019002 (Quinomycin I)[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=N1)[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])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])[S@](=O)C2([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019002 (Quinomycin I)InChI=1S/C53H68N12O13S2/c1-12-27(3)40-51(74)77-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)78-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-80(76)53(42)79-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)/t27-,28-,29-,30-,37+,38+,39-,40-,41-,42+,53+,80+/m0/s1 3D Structure for NP0019002 (Quinomycin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C53H68N12O13S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1145.3200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1144.44702 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R,28R)-11,24-bis[(2S)-butan-2-yl]-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28lambda4-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,28R)-11,24-bis[(2S)-butan-2-yl]-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-amido)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1N(C)C(=O)[C@@H]2CS(=O)C(SC)[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)C1=NC3=CC=CC=C3N=C1)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)OC[C@@H](NC(=O)C1=NC3=CC=CC=C3N=C1)C(=O)N[C@@H](C)C(=O)N2C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H68N12O13S2/c1-12-27(3)40-51(74)77-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)78-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-80(76)53(42)79-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)/t27-,28-,29-,30-,37+,38+,39-,40-,41-,42+,53?,80?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VHHJQOBJTHKUEY-GQPBGUONSA-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 | NPA024895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145720684 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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