You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Showing NP-Card for QN-Quinomycin A (NP0021726)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:00:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:37:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | QN-Quinomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | QN-Quinomycin A is found in Streptomyces sp. It was first documented in 1968 (PMID: 5708318). Based on a literature review very few articles have been published on N-(6,19-dihydroxy-20-{[hydroxy(quinolin-3-yl)methylidene]amino}-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)quinoline-3-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021726 (QN-Quinomycin A)Mrv1652307042108013D 143148 0 0 0 0 999 V2000 -0.6272 1.9504 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.9165 1.1727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.5060 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2050 0.5197 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.1227 -1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1555 -1.9966 -0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7708 -2.5382 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -2.4631 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -3.1755 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.7939 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -3.2146 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6146 -4.5951 -0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6163 -4.4655 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -5.1311 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -2.2660 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -1.9019 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.9186 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -1.1710 2.3333 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0658 0.3375 1.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7827 0.6063 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.9056 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 1.6772 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.3063 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.8022 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 0.3192 -1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -0.6726 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 -1.1706 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -2.1689 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4585 -2.6848 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -2.2018 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -1.1890 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -0.6897 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.6117 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3800 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 1.7614 2.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 3.1335 1.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 3.6782 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.5316 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 3.7346 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.7578 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 5.0290 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.9674 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2274 3.1924 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.8226 -2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 3.7956 -1.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 4.8583 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 3.3482 -1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4730 4.4103 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0356 5.5101 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 5.0843 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 2.5299 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 2.9158 -3.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.5465 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 1.2026 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6433 -0.1469 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0735 -0.3399 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -0.4210 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 -0.3273 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.6127 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 0.1782 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8992 0.0233 2.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6795 -0.8976 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0295 -1.0523 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7810 -2.0131 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2298 -2.8244 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9012 -2.6399 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0976 -1.6876 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7723 -1.5564 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.2775 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 -1.5217 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -2.1211 -1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.8115 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4986 -1.2553 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -3.0442 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -4.1701 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -3.0277 -1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -4.1515 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.2450 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.3650 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 2.8376 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.2950 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -1.5403 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.8254 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.2995 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.2119 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -4.8697 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -3.6580 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.9286 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -5.2928 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -4.0655 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -5.4013 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -3.7187 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 -4.4519 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1276 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -5.4396 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.3759 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.1731 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.9828 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 1.4053 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 1.5963 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2995 -0.7612 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2430 -2.5665 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 -3.4699 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -2.5967 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -1.1560 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 1.5937 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.7616 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 3.2593 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 3.4370 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 4.7767 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 4.7498 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 5.7060 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 5.5160 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 3.3586 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 5.8097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 4.6236 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 4.9848 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 2.6081 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3386 3.9748 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 6.1296 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 6.2524 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 5.2269 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 4.3893 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 5.9335 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 5.4589 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 1.9458 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 1.1933 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.1701 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7034 -0.4149 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.9341 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4463 -0.4117 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8409 -2.1201 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8596 -3.5545 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4639 -3.2708 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -2.2047 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -3.1716 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -1.0836 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.5854 -3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.5497 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.1704 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -4.8261 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -3.7724 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.7745 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 19 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 55 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 42 3 1 0 0 0 0 68 59 1 0 0 0 0 76 6 1 0 0 0 0 32 23 1 0 0 0 0 67 62 1 0 0 0 0 31 26 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 3 81 1 1 0 0 0 5 82 1 0 0 0 0 5 83 1 0 0 0 0 6 84 1 1 0 0 0 10 85 1 0 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 6 0 0 0 12 89 1 6 0 0 0 13 90 1 0 0 0 0 13 91 1 0 0 0 0 13 92 1 0 0 0 0 14 93 1 0 0 0 0 14 94 1 0 0 0 0 14 95 1 0 0 0 0 18 96 1 0 0 0 0 18 97 1 0 0 0 0 19 98 1 1 0 0 0 20 99 1 0 0 0 0 24100 1 0 0 0 0 27101 1 0 0 0 0 28102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 32105 1 0 0 0 0 35106 1 0 0 0 0 36107 1 1 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 1 0 0 0 46115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 1 0 0 0 48119 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 54126 1 0 0 0 0 54127 1 0 0 0 0 55128 1 1 0 0 0 56129 1 0 0 0 0 60130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 66134 1 0 0 0 0 68135 1 0 0 0 0 71136 1 0 0 0 0 72137 1 1 0 0 0 73138 1 0 0 0 0 73139 1 0 0 0 0 73140 1 0 0 0 0 77141 1 0 0 0 0 77142 1 0 0 0 0 77143 1 0 0 0 0 M END 3D MOL for NP0021726 (QN-Quinomycin A)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 -0.6272 1.9504 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.9165 1.1727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.5060 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2050 0.5197 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.1227 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.9966 -0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7708 -2.5382 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -2.4631 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -3.1755 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.7939 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -3.2146 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6146 -4.5951 -0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6163 -4.4655 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -5.1311 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -2.2660 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -1.9019 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.9186 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -1.1710 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.3375 1.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7827 0.6063 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.9056 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 1.6772 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.3063 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.8022 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 0.3192 -1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -0.6726 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 -1.1706 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -2.1689 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4585 -2.6848 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -2.2018 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -1.1890 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -0.6897 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.6117 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3800 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 1.7614 2.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 3.1335 1.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 3.6782 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.5316 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 3.7346 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.7578 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 5.0290 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.9674 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2274 3.1924 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.8226 -2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 3.7956 -1.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 4.8583 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 3.3482 -1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4730 4.4103 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0356 5.5101 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 5.0843 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 2.5299 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 2.9158 -3.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.5465 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 1.2026 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 -0.1469 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0735 -0.3399 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -0.4210 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 -0.3273 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.6127 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 0.1782 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8992 0.0233 2.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6795 -0.8976 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0295 -1.0523 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7810 -2.0131 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2298 -2.8244 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9012 -2.6399 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0976 -1.6876 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7723 -1.5564 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.2775 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 -1.5217 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -2.1211 -1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.8115 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4986 -1.2553 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -3.0442 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -4.1701 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -3.0277 -1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -4.1515 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.2450 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.3650 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 2.8376 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.2950 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -1.5403 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.8254 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.2995 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.2119 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -4.8697 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -3.6580 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.9286 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -5.2928 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -4.0655 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -5.4013 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -3.7187 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 -4.4519 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1276 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -5.4396 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.3759 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.1731 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.9828 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 1.4053 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 1.5963 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2995 -0.7612 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2430 -2.5665 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 -3.4699 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -2.5967 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -1.1560 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 1.5937 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.7616 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 3.2593 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 3.4370 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 4.7767 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 4.7498 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 5.7060 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 5.5160 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 3.3586 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 5.8097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 4.6236 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 4.9848 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 2.6081 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3386 3.9748 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 6.1296 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 6.2524 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 5.2269 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 4.3893 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 5.9335 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 5.4589 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 1.9458 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 1.1933 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.1701 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7034 -0.4149 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.9341 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4463 -0.4117 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8409 -2.1201 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8596 -3.5545 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4639 -3.2708 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -2.2047 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -3.1716 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -1.0836 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.5854 -3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.5497 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.1704 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -4.8261 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -3.7724 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.7745 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 19 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 47 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 55 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 42 3 1 0 68 59 1 0 76 6 1 0 32 23 1 0 67 62 1 0 31 26 1 0 1 78 1 0 1 79 1 0 1 80 1 0 3 81 1 1 5 82 1 0 5 83 1 0 6 84 1 1 10 85 1 0 10 86 1 0 10 87 1 0 11 88 1 6 12 89 1 6 13 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 14 95 1 0 18 96 1 0 18 97 1 0 19 98 1 1 20 99 1 0 24100 1 0 27101 1 0 28102 1 0 29103 1 0 30104 1 0 32105 1 0 35106 1 0 36107 1 1 37108 1 0 37109 1 0 37110 1 0 41111 1 0 41112 1 0 41113 1 0 42114 1 1 46115 1 0 46116 1 0 46117 1 0 47118 1 1 48119 1 1 49120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 54126 1 0 54127 1 0 55128 1 1 56129 1 0 60130 1 0 63131 1 0 64132 1 0 65133 1 0 66134 1 0 68135 1 0 71136 1 0 72137 1 1 73138 1 0 73139 1 0 73140 1 0 77141 1 0 77142 1 0 77143 1 0 M END 3D SDF for NP0021726 (QN-Quinomycin A)Mrv1652307042108013D 143148 0 0 0 0 999 V2000 -0.6272 1.9504 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.9165 1.1727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.5060 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2050 0.5197 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.1227 -1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1555 -1.9966 -0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7708 -2.5382 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -2.4631 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -3.1755 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.7939 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -3.2146 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6146 -4.5951 -0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6163 -4.4655 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -5.1311 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -2.2660 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -1.9019 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.9186 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -1.1710 2.3333 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0658 0.3375 1.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7827 0.6063 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.9056 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 1.6772 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.3063 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.8022 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 0.3192 -1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -0.6726 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 -1.1706 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -2.1689 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4585 -2.6848 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -2.2018 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -1.1890 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -0.6897 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.6117 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3800 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 1.7614 2.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 3.1335 1.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 3.6782 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.5316 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 3.7346 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.7578 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 5.0290 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.9674 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2274 3.1924 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.8226 -2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 3.7956 -1.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 4.8583 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 3.3482 -1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4730 4.4103 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0356 5.5101 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 5.0843 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 2.5299 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 2.9158 -3.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.5465 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 1.2026 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6433 -0.1469 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0735 -0.3399 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -0.4210 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 -0.3273 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.6127 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 0.1782 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8992 0.0233 2.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6795 -0.8976 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0295 -1.0523 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7810 -2.0131 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2298 -2.8244 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9012 -2.6399 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0976 -1.6876 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7723 -1.5564 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.2775 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 -1.5217 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -2.1211 -1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.8115 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4986 -1.2553 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -3.0442 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -4.1701 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -3.0277 -1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -4.1515 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.2450 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.3650 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 2.8376 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.2950 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -1.5403 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.8254 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.2995 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.2119 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -4.8697 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -3.6580 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.9286 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -5.2928 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -4.0655 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -5.4013 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -3.7187 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 -4.4519 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1276 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -5.4396 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.3759 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.1731 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.9828 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 1.4053 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 1.5963 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2995 -0.7612 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2430 -2.5665 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 -3.4699 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -2.5967 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -1.1560 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 1.5937 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.7616 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 3.2593 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 3.4370 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 4.7767 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 4.7498 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 5.7060 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 5.5160 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 3.3586 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 5.8097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 4.6236 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 4.9848 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 2.6081 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3386 3.9748 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 6.1296 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 6.2524 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 5.2269 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 4.3893 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 5.9335 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 5.4589 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 1.9458 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 1.1933 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.1701 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7034 -0.4149 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.9341 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4463 -0.4117 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8409 -2.1201 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8596 -3.5545 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4639 -3.2708 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -2.2047 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -3.1716 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -1.0836 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.5854 -3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.5497 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.1704 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -4.8261 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -3.7724 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.7745 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 11 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 19 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 55 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 42 3 1 0 0 0 0 68 59 1 0 0 0 0 76 6 1 0 0 0 0 32 23 1 0 0 0 0 67 62 1 0 0 0 0 31 26 1 0 0 0 0 1 78 1 0 0 0 0 1 79 1 0 0 0 0 1 80 1 0 0 0 0 3 81 1 1 0 0 0 5 82 1 0 0 0 0 5 83 1 0 0 0 0 6 84 1 1 0 0 0 10 85 1 0 0 0 0 10 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 6 0 0 0 12 89 1 6 0 0 0 13 90 1 0 0 0 0 13 91 1 0 0 0 0 13 92 1 0 0 0 0 14 93 1 0 0 0 0 14 94 1 0 0 0 0 14 95 1 0 0 0 0 18 96 1 0 0 0 0 18 97 1 0 0 0 0 19 98 1 1 0 0 0 20 99 1 0 0 0 0 24100 1 0 0 0 0 27101 1 0 0 0 0 28102 1 0 0 0 0 29103 1 0 0 0 0 30104 1 0 0 0 0 32105 1 0 0 0 0 35106 1 0 0 0 0 36107 1 1 0 0 0 37108 1 0 0 0 0 37109 1 0 0 0 0 37110 1 0 0 0 0 41111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 1 0 0 0 46115 1 0 0 0 0 46116 1 0 0 0 0 46117 1 0 0 0 0 47118 1 1 0 0 0 48119 1 1 0 0 0 49120 1 0 0 0 0 49121 1 0 0 0 0 49122 1 0 0 0 0 50123 1 0 0 0 0 50124 1 0 0 0 0 50125 1 0 0 0 0 54126 1 0 0 0 0 54127 1 0 0 0 0 55128 1 1 0 0 0 56129 1 0 0 0 0 60130 1 0 0 0 0 63131 1 0 0 0 0 64132 1 0 0 0 0 65133 1 0 0 0 0 66134 1 0 0 0 0 68135 1 0 0 0 0 71136 1 0 0 0 0 72137 1 1 0 0 0 73138 1 0 0 0 0 73139 1 0 0 0 0 73140 1 0 0 0 0 77141 1 0 0 0 0 77142 1 0 0 0 0 77143 1 0 0 0 0 M END > <DATABASE_ID> NP0021726 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=C1[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=C3[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t29-,30+,37-,38-,39-,40-,41+,42+,53+/m1/s1 > <INCHI_KEY> ZSPMUGHMAZVYBG-UHFFFAOYSA-N > <FORMULA> C53H66N10O12S2 > <MOLECULAR_WEIGHT> 1099.29 > <EXACT_MASS> 1098.430309953 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 143 > <JCHEM_AVERAGE_POLARIZABILITY> 115.51193512250116 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(1S,4S,7R,11R,14S,17R,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide > <ALOGPS_LOGP> 3.08 > <JCHEM_LOGP> 1.8012441966666684 > <ALOGPS_LOGS> -5.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.329553760198117 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.727884751834177 > <JCHEM_PKA_STRONGEST_BASIC> 3.3211367246813412 > <JCHEM_POLAR_SURFACE_AREA> 276.02000000000004 > <JCHEM_REFRACTIVITY> 284.2676000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.71e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1S,4S,7R,11R,14S,17R,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021726 (QN-Quinomycin A)RDKit 3D 143148 0 0 0 0 0 0 0 0999 V2000 -0.6272 1.9504 2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.9165 1.1727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 1.5060 -0.1036 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2050 0.5197 -1.6287 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.1227 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -1.9966 -0.4246 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7708 -2.5382 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -2.4631 1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -3.1755 0.9274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.7939 2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -3.2146 -0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6146 -4.5951 -0.3028 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6163 -4.4655 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 -5.1311 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -2.2660 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 -1.9019 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 -1.9186 1.4049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 -1.1710 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 0.3375 1.9802 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7827 0.6063 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5026 0.9056 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 1.6772 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8421 0.3063 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6339 0.8022 -1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 0.3192 -1.7122 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -0.6726 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6966 -1.1706 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2338 -2.1689 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4585 -2.6848 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1757 -2.2018 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6411 -1.1890 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3628 -0.6897 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.6117 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.3800 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 1.7614 2.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 3.1335 1.9993 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4057 3.6782 2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.5316 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 3.7346 -0.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 3.7578 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 5.0290 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.9674 -0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2274 3.1924 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 2.8226 -2.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 3.7956 -1.9007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 4.8583 -2.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 3.3482 -1.2053 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4730 4.4103 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0356 5.5101 -1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 5.0843 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 2.5299 -2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 2.9158 -3.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.5465 -1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5275 1.2026 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 -0.1469 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0735 -0.3399 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 -0.4210 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 -0.3273 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9981 -0.6127 1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6093 0.1782 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8992 0.0233 2.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6795 -0.8976 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0295 -1.0523 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7810 -2.0131 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2298 -2.8244 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9012 -2.6399 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0976 -1.6876 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7723 -1.5564 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.2775 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 -1.5217 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -2.1211 -1.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 -1.8115 -1.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4986 -1.2553 -2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -3.0442 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -4.1701 -1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -3.0277 -1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -4.1515 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.2450 2.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.3650 3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 2.8376 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 1.2950 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -1.5403 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -0.8254 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -1.2995 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -3.2119 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 -4.8697 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -3.6580 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.9286 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -5.2928 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -4.0655 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 -5.4013 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1522 -3.7187 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 -4.4519 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 -6.1276 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 -5.4396 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 -1.3759 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -1.1731 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 0.9828 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 1.4053 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3067 1.5963 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2995 -0.7612 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2430 -2.5665 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 -3.4699 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5626 -2.5967 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8303 -1.1560 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 1.5937 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.7616 2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 3.2593 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 3.4370 3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3178 4.7767 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 4.7498 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 5.7060 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 5.5160 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 3.3586 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 5.8097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 4.6236 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 4.9848 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 2.6081 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3386 3.9748 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 6.1296 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 6.2524 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 5.2269 -2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 4.3893 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 5.9335 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 5.4589 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 1.9458 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3561 1.1933 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.1701 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7034 -0.4149 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0118 0.9341 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4463 -0.4117 3.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8409 -2.1201 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8596 -3.5545 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4639 -3.2708 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3711 -2.2047 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 -3.1716 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 -1.0836 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 -1.5854 -3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.5497 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.1704 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5599 -4.8261 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 -3.7724 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.7745 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 19 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 47 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 2 0 64 65 1 0 65 66 2 0 66 67 1 0 67 68 2 0 55 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 42 3 1 0 68 59 1 0 76 6 1 0 32 23 1 0 67 62 1 0 31 26 1 0 1 78 1 0 1 79 1 0 1 80 1 0 3 81 1 1 5 82 1 0 5 83 1 0 6 84 1 1 10 85 1 0 10 86 1 0 10 87 1 0 11 88 1 6 12 89 1 6 13 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 14 95 1 0 18 96 1 0 18 97 1 0 19 98 1 1 20 99 1 0 24100 1 0 27101 1 0 28102 1 0 29103 1 0 30104 1 0 32105 1 0 35106 1 0 36107 1 1 37108 1 0 37109 1 0 37110 1 0 41111 1 0 41112 1 0 41113 1 0 42114 1 1 46115 1 0 46116 1 0 46117 1 0 47118 1 1 48119 1 1 49120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 50125 1 0 54126 1 0 54127 1 0 55128 1 1 56129 1 0 60130 1 0 63131 1 0 64132 1 0 65133 1 0 66134 1 0 68135 1 0 71136 1 0 72137 1 1 73138 1 0 73139 1 0 73140 1 0 77141 1 0 77142 1 0 77143 1 0 M END PDB for NP0021726 (QN-Quinomycin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -0.627 1.950 2.630 0.00 0.00 C+0 HETATM 2 S UNK 0 -0.602 0.917 1.173 0.00 0.00 S+0 HETATM 3 C UNK 0 0.506 1.506 -0.104 0.00 0.00 C+0 HETATM 4 S UNK 0 0.205 0.520 -1.629 0.00 0.00 S+0 HETATM 5 C UNK 0 0.977 -1.123 -1.296 0.00 0.00 C+0 HETATM 6 C UNK 0 0.156 -1.997 -0.425 0.00 0.00 C+0 HETATM 7 C UNK 0 0.771 -2.538 0.786 0.00 0.00 C+0 HETATM 8 O UNK 0 0.122 -2.463 1.894 0.00 0.00 O+0 HETATM 9 N UNK 0 2.062 -3.176 0.927 0.00 0.00 N+0 HETATM 10 C UNK 0 2.355 -3.794 2.216 0.00 0.00 C+0 HETATM 11 C UNK 0 3.046 -3.215 -0.082 0.00 0.00 C+0 HETATM 12 C UNK 0 3.615 -4.595 -0.303 0.00 0.00 C+0 HETATM 13 C UNK 0 4.616 -4.465 -1.514 0.00 0.00 C+0 HETATM 14 C UNK 0 4.481 -5.131 0.797 0.00 0.00 C+0 HETATM 15 C UNK 0 4.210 -2.266 0.204 0.00 0.00 C+0 HETATM 16 O UNK 0 4.779 -1.902 -0.876 0.00 0.00 O+0 HETATM 17 O UNK 0 4.527 -1.919 1.405 0.00 0.00 O+0 HETATM 18 C UNK 0 5.166 -1.171 2.333 0.00 0.00 C+0 HETATM 19 C UNK 0 5.066 0.338 1.980 0.00 0.00 C+0 HETATM 20 N UNK 0 5.783 0.606 0.884 0.00 0.00 N+0 HETATM 21 C UNK 0 6.503 0.906 -0.262 0.00 0.00 C+0 HETATM 22 O UNK 0 6.165 1.677 -1.222 0.00 0.00 O+0 HETATM 23 C UNK 0 7.842 0.306 -0.478 0.00 0.00 C+0 HETATM 24 C UNK 0 8.634 0.802 -1.483 0.00 0.00 C+0 HETATM 25 N UNK 0 9.895 0.319 -1.712 0.00 0.00 N+0 HETATM 26 C UNK 0 10.423 -0.673 -0.955 0.00 0.00 C+0 HETATM 27 C UNK 0 11.697 -1.171 -1.161 0.00 0.00 C+0 HETATM 28 C UNK 0 12.234 -2.169 -0.387 0.00 0.00 C+0 HETATM 29 C UNK 0 11.459 -2.685 0.633 0.00 0.00 C+0 HETATM 30 C UNK 0 10.176 -2.202 0.860 0.00 0.00 C+0 HETATM 31 C UNK 0 9.641 -1.189 0.069 0.00 0.00 C+0 HETATM 32 C UNK 0 8.363 -0.690 0.286 0.00 0.00 C+0 HETATM 33 C UNK 0 3.562 0.612 2.018 0.00 0.00 C+0 HETATM 34 O UNK 0 2.901 -0.380 1.664 0.00 0.00 O+0 HETATM 35 N UNK 0 2.898 1.761 2.378 0.00 0.00 N+0 HETATM 36 C UNK 0 3.005 3.134 1.999 0.00 0.00 C+0 HETATM 37 C UNK 0 4.406 3.678 2.436 0.00 0.00 C+0 HETATM 38 C UNK 0 2.728 3.532 0.621 0.00 0.00 C+0 HETATM 39 O UNK 0 3.805 3.735 -0.093 0.00 0.00 O+0 HETATM 40 N UNK 0 1.571 3.758 -0.122 0.00 0.00 N+0 HETATM 41 C UNK 0 1.497 5.029 -0.932 0.00 0.00 C+0 HETATM 42 C UNK 0 0.369 2.967 -0.284 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.227 3.192 -1.642 0.00 0.00 C+0 HETATM 44 O UNK 0 0.462 2.823 -2.648 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.515 3.796 -1.901 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.555 4.858 -2.894 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.703 3.348 -1.205 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.473 4.410 -0.494 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.036 5.510 -1.325 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.616 5.084 0.586 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.580 2.530 -2.136 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.496 2.916 -3.337 0.00 0.00 O+0 HETATM 53 O UNK 0 -4.299 1.547 -1.602 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.527 1.203 -1.203 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.643 -0.147 -0.473 0.00 0.00 C+0 HETATM 56 N UNK 0 -7.074 -0.340 -0.137 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.582 -0.421 1.151 0.00 0.00 C+0 HETATM 58 O UNK 0 -6.816 -0.327 2.149 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.998 -0.613 1.464 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.609 0.178 2.437 0.00 0.00 C+0 HETATM 61 N UNK 0 -10.899 0.023 2.749 0.00 0.00 N+0 HETATM 62 C UNK 0 -11.680 -0.898 2.152 0.00 0.00 C+0 HETATM 63 C UNK 0 -13.030 -1.052 2.479 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.781 -2.013 1.824 0.00 0.00 C+0 HETATM 65 C UNK 0 -13.230 -2.824 0.855 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.901 -2.640 0.567 0.00 0.00 C+0 HETATM 67 C UNK 0 -11.098 -1.688 1.194 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.772 -1.556 0.844 0.00 0.00 C+0 HETATM 69 C UNK 0 -5.351 -1.278 -1.389 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.237 -1.522 -2.312 0.00 0.00 O+0 HETATM 71 N UNK 0 -4.250 -2.121 -1.402 0.00 0.00 N+0 HETATM 72 C UNK 0 -2.843 -1.812 -1.369 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.499 -1.255 -2.757 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.022 -3.044 -1.242 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.642 -4.170 -1.234 0.00 0.00 O+0 HETATM 76 N UNK 0 -0.614 -3.028 -1.133 0.00 0.00 N+0 HETATM 77 C UNK 0 0.118 -4.152 -1.751 0.00 0.00 C+0 HETATM 78 H UNK 0 -1.656 2.245 2.897 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.256 1.365 3.509 0.00 0.00 H+0 HETATM 80 H UNK 0 0.042 2.838 2.541 0.00 0.00 H+0 HETATM 81 H UNK 0 1.584 1.295 0.061 0.00 0.00 H+0 HETATM 82 H UNK 0 1.188 -1.540 -2.296 0.00 0.00 H+0 HETATM 83 H UNK 0 1.955 -0.825 -0.837 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.669 -1.300 -0.044 0.00 0.00 H+0 HETATM 85 H UNK 0 3.146 -3.212 2.728 0.00 0.00 H+0 HETATM 86 H UNK 0 2.480 -4.870 2.187 0.00 0.00 H+0 HETATM 87 H UNK 0 1.469 -3.658 2.935 0.00 0.00 H+0 HETATM 88 H UNK 0 2.678 -2.929 -1.094 0.00 0.00 H+0 HETATM 89 H UNK 0 2.856 -5.293 -0.677 0.00 0.00 H+0 HETATM 90 H UNK 0 5.567 -4.066 -1.156 0.00 0.00 H+0 HETATM 91 H UNK 0 4.654 -5.401 -2.075 0.00 0.00 H+0 HETATM 92 H UNK 0 4.152 -3.719 -2.192 0.00 0.00 H+0 HETATM 93 H UNK 0 4.732 -4.452 1.599 0.00 0.00 H+0 HETATM 94 H UNK 0 4.080 -6.128 1.123 0.00 0.00 H+0 HETATM 95 H UNK 0 5.517 -5.440 0.389 0.00 0.00 H+0 HETATM 96 H UNK 0 6.192 -1.376 2.613 0.00 0.00 H+0 HETATM 97 H UNK 0 4.625 -1.173 3.356 0.00 0.00 H+0 HETATM 98 H UNK 0 5.403 0.983 2.859 0.00 0.00 H+0 HETATM 99 H UNK 0 4.790 1.405 0.416 0.00 0.00 H+0 HETATM 100 H UNK 0 8.307 1.596 -2.134 0.00 0.00 H+0 HETATM 101 H UNK 0 12.300 -0.761 -1.968 0.00 0.00 H+0 HETATM 102 H UNK 0 13.243 -2.567 -0.548 0.00 0.00 H+0 HETATM 103 H UNK 0 11.858 -3.470 1.264 0.00 0.00 H+0 HETATM 104 H UNK 0 9.563 -2.597 1.652 0.00 0.00 H+0 HETATM 105 H UNK 0 7.830 -1.156 1.096 0.00 0.00 H+0 HETATM 106 H UNK 0 2.100 1.594 3.124 0.00 0.00 H+0 HETATM 107 H UNK 0 2.358 3.762 2.720 0.00 0.00 H+0 HETATM 108 H UNK 0 5.196 3.259 1.806 0.00 0.00 H+0 HETATM 109 H UNK 0 4.552 3.437 3.508 0.00 0.00 H+0 HETATM 110 H UNK 0 4.318 4.777 2.362 0.00 0.00 H+0 HETATM 111 H UNK 0 1.607 4.750 -2.025 0.00 0.00 H+0 HETATM 112 H UNK 0 2.306 5.706 -0.724 0.00 0.00 H+0 HETATM 113 H UNK 0 0.550 5.516 -0.694 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.332 3.359 0.516 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.098 5.810 -2.498 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.825 4.624 -3.740 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.497 4.985 -3.417 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.421 2.608 -0.409 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.339 3.975 0.090 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.743 6.130 -0.681 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.227 6.252 -1.569 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.520 5.227 -2.256 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.356 4.389 1.408 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.154 5.934 1.048 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.664 5.459 0.165 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.858 1.946 -0.410 0.00 0.00 H+0 HETATM 127 H UNK 0 -6.356 1.193 -1.933 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.039 -0.170 0.420 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.703 -0.415 -0.957 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.012 0.934 2.950 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.446 -0.412 3.236 0.00 0.00 H+0 HETATM 132 H UNK 0 -14.841 -2.120 2.090 0.00 0.00 H+0 HETATM 133 H UNK 0 -13.860 -3.555 0.380 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.464 -3.271 -0.191 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.371 -2.205 0.096 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.465 -3.172 -1.448 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.691 -1.084 -0.571 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.205 -1.585 -3.528 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.455 -1.550 -3.032 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.506 -0.170 -2.683 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.560 -4.826 -2.304 0.00 0.00 H+0 HETATM 142 H UNK 0 0.854 -3.772 -2.481 0.00 0.00 H+0 HETATM 143 H UNK 0 0.568 -4.774 -0.938 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 1 3 CONECT 3 2 4 42 81 CONECT 4 3 5 CONECT 5 4 6 82 83 CONECT 6 5 7 76 84 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 85 86 87 CONECT 11 9 12 15 88 CONECT 12 11 13 14 89 CONECT 13 12 90 91 92 CONECT 14 12 93 94 95 CONECT 15 11 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 96 97 CONECT 19 18 20 33 98 CONECT 20 19 21 99 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 100 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 101 CONECT 28 27 29 102 CONECT 29 28 30 103 CONECT 30 29 31 104 CONECT 31 30 32 26 CONECT 32 31 23 105 CONECT 33 19 34 35 CONECT 34 33 CONECT 35 33 36 106 CONECT 36 35 37 38 107 CONECT 37 36 108 109 110 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 111 112 113 CONECT 42 40 43 3 114 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 115 116 117 CONECT 47 45 48 51 118 CONECT 48 47 49 50 119 CONECT 49 48 120 121 122 CONECT 50 48 123 124 125 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 126 127 CONECT 55 54 56 69 128 CONECT 56 55 57 129 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 68 CONECT 60 59 61 130 CONECT 61 60 62 CONECT 62 61 63 67 CONECT 63 62 64 131 CONECT 64 63 65 132 CONECT 65 64 66 133 CONECT 66 65 67 134 CONECT 67 66 68 62 CONECT 68 67 59 135 CONECT 69 55 70 71 CONECT 70 69 CONECT 71 69 72 136 CONECT 72 71 73 74 137 CONECT 73 72 138 139 140 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 77 6 CONECT 77 76 141 142 143 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 3 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 10 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 13 CONECT 91 13 CONECT 92 13 CONECT 93 14 CONECT 94 14 CONECT 95 14 CONECT 96 18 CONECT 97 18 CONECT 98 19 CONECT 99 20 CONECT 100 24 CONECT 101 27 CONECT 102 28 CONECT 103 29 CONECT 104 30 CONECT 105 32 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 37 CONECT 111 41 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 46 CONECT 116 46 CONECT 117 46 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 50 CONECT 125 50 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 60 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 68 CONECT 136 71 CONECT 137 72 CONECT 138 73 CONECT 139 73 CONECT 140 73 CONECT 141 77 CONECT 142 77 CONECT 143 77 MASTER 0 0 0 0 0 0 0 0 143 0 296 0 END SMILES for NP0021726 (QN-Quinomycin A)[H]N(C(=O)C1=C([H])N=C2C([H])=C([H])C([H])=C([H])C2=C1[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=C3[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)OC1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021726 (QN-Quinomycin A)InChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)/t29-,30+,37-,38-,39-,40-,41+,42+,53+/m1/s1 3D Structure for NP0021726 (QN-Quinomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C53H66N10O12S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1099.2900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1098.43031 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1S,4S,7R,11R,14S,17R,20R,24S,27S)-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-11,24-bis(propan-2-yl)-20-(quinoline-3-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(1S,4S,7R,11R,14S,17R,20R,24S,27S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-(methylsulfanyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-3-amido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)C1=CC2=CC=CC=C2N=C1)NC(=O)C1=CC2=CC=CC=C2N=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZSPMUGHMAZVYBG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA005540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 85144343 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|