Showing NP-Card for Quinomycin J (NP0019003)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 04:33:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:29:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0019003 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quinomycin J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Quinomycin J 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 Quinomycin J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0019003 (Quinomycin J)Mrv1652307042107433D 154159 0 0 0 0 999 V2000 -0.9721 3.2733 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 2.5695 -3.8573 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.9752 -2.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2974 2.8638 -1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 3.5182 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.6286 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.3829 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 3.5877 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.1019 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0438 4.2687 -0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3149 3.7040 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 5.3243 -1.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0743 4.9239 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 6.2698 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 2.4177 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 3.0776 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.2049 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.0958 0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1234 -0.5374 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1042 -1.2477 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.6546 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 0.5428 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -1.3344 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -0.6957 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 -1.3042 2.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4007 -2.5966 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4148 -3.2388 3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 -4.5691 4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 -5.2189 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 -4.5970 3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 -3.2725 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -2.6289 2.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.3092 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -0.6348 -2.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -2.5780 -1.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -3.2028 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -3.1722 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -2.8934 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -3.3175 -3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -2.2792 -2.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.8262 -3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -2.0011 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0297 -0.5935 -0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9050 0.5536 -1.7235 S 0 0 0 0 0 4 0 0 0 0 0 0 2.0653 0.1649 -2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.2107 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.6032 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -3.0455 -0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -3.6804 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -3.2906 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8905 -4.5232 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9852 -4.7373 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -5.8147 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6350 -7.0027 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -6.0931 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.0827 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -1.9981 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9655 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.6845 0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5429 0.7167 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7754 0.5800 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 1.0742 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.6471 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 0.9769 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 0.3876 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6018 0.2949 3.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7253 0.7600 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9710 0.6624 3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1241 1.1359 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0056 1.7240 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7537 1.8221 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6180 1.3514 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 1.4350 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.4573 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.9622 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 2.6811 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 3.5655 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6730 4.9545 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 3.7194 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.7916 -2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 3.8068 -1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 4.9857 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.3533 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 3.1656 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.8021 -5.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 1.4907 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1838 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 3.8272 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 4.4640 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.6431 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 2.3705 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 4.7479 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 3.6600 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 4.3964 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 2.6652 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 5.9846 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.8402 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 5.1800 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 5.5475 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 5.9656 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 7.3219 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 6.2874 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7377 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.3215 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.4375 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.2027 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 0.3650 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.6740 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1006 -5.0856 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 -6.2840 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -5.1584 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -3.2634 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -4.3463 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.3496 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -4.1732 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.1032 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -1.8385 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -2.6398 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -0.8306 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.7032 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.1581 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.6180 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -4.4760 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.9296 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.9211 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -3.4149 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -4.5311 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -4.0724 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -4.7157 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -5.7592 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -5.8623 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -6.7095 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -7.4571 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -7.7790 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -5.2279 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5766 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -6.9044 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -0.6338 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.3996 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 1.2388 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.1243 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -0.0216 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 0.1987 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0585 1.0235 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8867 2.1106 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6743 2.2889 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.9091 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 3.2228 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 5.6710 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 4.9468 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 5.1732 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 5.8759 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 4.8133 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 5.2690 -2.9343 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 9 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 44 43 1 6 0 0 0 44 45 2 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 50 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 60 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 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 44 3 1 0 0 0 0 73 64 1 0 0 0 0 81 4 1 0 0 0 0 32 23 1 0 0 0 0 72 67 1 0 0 0 0 31 26 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 3 86 1 6 0 0 0 4 87 1 1 0 0 0 8 88 1 0 0 0 0 8 89 1 0 0 0 0 8 90 1 0 0 0 0 9 91 1 6 0 0 0 10 92 1 1 0 0 0 11 93 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 12 96 1 6 0 0 0 13 97 1 0 0 0 0 13 98 1 0 0 0 0 13 99 1 0 0 0 0 14100 1 0 0 0 0 14101 1 0 0 0 0 14102 1 0 0 0 0 18103 1 0 0 0 0 18104 1 0 0 0 0 19105 1 6 0 0 0 20106 1 0 0 0 0 24107 1 0 0 0 0 27108 1 0 0 0 0 28109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 35112 1 0 0 0 0 36113 1 6 0 0 0 37114 1 0 0 0 0 37115 1 0 0 0 0 37116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42120 1 1 0 0 0 43121 1 0 0 0 0 43122 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 49125 1 0 0 0 0 50126 1 6 0 0 0 51127 1 1 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 52130 1 0 0 0 0 53131 1 6 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 55135 1 0 0 0 0 55136 1 0 0 0 0 55137 1 0 0 0 0 59138 1 0 0 0 0 59139 1 0 0 0 0 60140 1 6 0 0 0 61141 1 0 0 0 0 65142 1 0 0 0 0 68143 1 0 0 0 0 69144 1 0 0 0 0 70145 1 0 0 0 0 71146 1 0 0 0 0 76147 1 0 0 0 0 77148 1 6 0 0 0 78149 1 0 0 0 0 78150 1 0 0 0 0 78151 1 0 0 0 0 82152 1 0 0 0 0 82153 1 0 0 0 0 82154 1 0 0 0 0 M END 3D MOL for NP0019003 (Quinomycin J)RDKit 3D 154159 0 0 0 0 0 0 0 0999 V2000 -0.9721 3.2733 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 2.5695 -3.8573 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.9752 -2.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2974 2.8638 -1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 3.5182 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.6286 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.3829 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 3.5877 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.1019 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0438 4.2687 -0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3149 3.7040 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 5.3243 -1.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0743 4.9239 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 6.2698 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 2.4177 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 3.0776 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.2049 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.0958 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -0.5374 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1042 -1.2477 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.6546 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 0.5428 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -1.3344 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -0.6957 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 -1.3042 2.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4007 -2.5966 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4148 -3.2388 3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 -4.5691 4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 -5.2189 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 -4.5970 3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 -3.2725 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -2.6289 2.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.3092 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -0.6348 -2.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -2.5780 -1.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -3.2028 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -3.1722 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -2.8934 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -3.3175 -3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -2.2792 -2.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.8262 -3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -2.0011 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0297 -0.5935 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.5536 -1.7235 S 0 0 0 0 0 4 0 0 0 0 0 0 2.0653 0.1649 -2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.2107 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.6032 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -3.0455 -0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -3.6804 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -3.2906 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8905 -4.5232 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9852 -4.7373 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -5.8147 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6350 -7.0027 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -6.0931 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.0827 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -1.9981 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9655 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.6845 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 0.7167 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7754 0.5800 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 1.0742 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.6471 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 0.9769 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 0.3876 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6018 0.2949 3.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7253 0.7600 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9710 0.6624 3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1241 1.1359 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0056 1.7240 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7537 1.8221 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6180 1.3514 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 1.4350 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.4573 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.9622 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 2.6811 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 3.5655 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6730 4.9545 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 3.7194 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.7916 -2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 3.8068 -1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 4.9857 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.3533 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 3.1656 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.8021 -5.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 1.4907 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1838 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 3.8272 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 4.4640 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.6431 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 2.3705 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 4.7479 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 3.6600 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 4.3964 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 2.6652 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 5.9846 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.8402 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 5.1800 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 5.5475 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 5.9656 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 7.3219 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 6.2874 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7377 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.3215 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.4375 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.2027 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 0.3650 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.6740 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1006 -5.0856 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 -6.2840 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -5.1584 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -3.2634 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -4.3463 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.3496 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -4.1732 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.1032 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -1.8385 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -2.6398 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -0.8306 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.7032 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.1581 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.6180 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -4.4760 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.9296 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.9211 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -3.4149 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -4.5311 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -4.0724 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -4.7157 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -5.7592 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -5.8623 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -6.7095 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -7.4571 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -7.7790 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -5.2279 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5766 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -6.9044 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -0.6338 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.3996 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 1.2388 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.1243 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -0.0216 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 0.1987 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0585 1.0235 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8867 2.1106 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6743 2.2889 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.9091 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 3.2228 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 5.6710 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 4.9468 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 5.1732 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 5.8759 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 4.8133 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 5.2690 -2.9343 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 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 9 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 44 43 1 6 44 45 2 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 50 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 60 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 44 3 1 0 73 64 1 0 81 4 1 0 32 23 1 0 72 67 1 0 31 26 1 0 1 83 1 0 1 84 1 0 1 85 1 0 3 86 1 6 4 87 1 1 8 88 1 0 8 89 1 0 8 90 1 0 9 91 1 6 10 92 1 1 11 93 1 0 11 94 1 0 11 95 1 0 12 96 1 6 13 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 14102 1 0 18103 1 0 18104 1 0 19105 1 6 20106 1 0 24107 1 0 27108 1 0 28109 1 0 29110 1 0 30111 1 0 35112 1 0 36113 1 6 37114 1 0 37115 1 0 37116 1 0 41117 1 0 41118 1 0 41119 1 0 42120 1 1 43121 1 0 43122 1 0 49123 1 0 49124 1 0 49125 1 0 50126 1 6 51127 1 1 52128 1 0 52129 1 0 52130 1 0 53131 1 6 54132 1 0 54133 1 0 54134 1 0 55135 1 0 55136 1 0 55137 1 0 59138 1 0 59139 1 0 60140 1 6 61141 1 0 65142 1 0 68143 1 0 69144 1 0 70145 1 0 71146 1 0 76147 1 0 77148 1 6 78149 1 0 78150 1 0 78151 1 0 82152 1 0 82153 1 0 82154 1 0 M END 3D SDF for NP0019003 (Quinomycin J)Mrv1652307042107433D 154159 0 0 0 0 999 V2000 -0.9721 3.2733 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 2.5695 -3.8573 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.9752 -2.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2974 2.8638 -1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 3.5182 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.6286 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.3829 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 3.5877 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.1019 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0438 4.2687 -0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3149 3.7040 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 5.3243 -1.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0743 4.9239 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 6.2698 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 2.4177 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 3.0776 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.2049 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.0958 0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1234 -0.5374 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1042 -1.2477 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.6546 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 0.5428 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -1.3344 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -0.6957 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 -1.3042 2.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4007 -2.5966 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4148 -3.2388 3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 -4.5691 4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 -5.2189 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 -4.5970 3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 -3.2725 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -2.6289 2.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.3092 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -0.6348 -2.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -2.5780 -1.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -3.2028 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -3.1722 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -2.8934 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -3.3175 -3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -2.2792 -2.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.8262 -3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -2.0011 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0297 -0.5935 -0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9050 0.5536 -1.7235 S 0 0 0 0 0 4 0 0 0 0 0 0 2.0653 0.1649 -2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.2107 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.6032 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -3.0455 -0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -3.6804 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -3.2906 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8905 -4.5232 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9852 -4.7373 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -5.8147 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6350 -7.0027 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -6.0931 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.0827 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -1.9981 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9655 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.6845 0.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5429 0.7167 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7754 0.5800 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 1.0742 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.6471 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 0.9769 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 0.3876 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6018 0.2949 3.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7253 0.7600 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9710 0.6624 3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1241 1.1359 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0056 1.7240 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7537 1.8221 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6180 1.3514 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 1.4350 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.4573 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.9622 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 2.6811 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 3.5655 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6730 4.9545 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 3.7194 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.7916 -2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 3.8068 -1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 4.9857 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.3533 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 3.1656 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.8021 -5.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 1.4907 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1838 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 3.8272 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 4.4640 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.6431 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 2.3705 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 4.7479 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 3.6600 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 4.3964 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 2.6652 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 5.9846 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.8402 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 5.1800 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 5.5475 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 5.9656 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 7.3219 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 6.2874 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7377 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.3215 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.4375 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.2027 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 0.3650 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.6740 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1006 -5.0856 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 -6.2840 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -5.1584 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -3.2634 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -4.3463 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.3496 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -4.1732 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.1032 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -1.8385 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -2.6398 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -0.8306 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.7032 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.1581 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.6180 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -4.4760 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.9296 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.9211 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -3.4149 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -4.5311 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -4.0724 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -4.7157 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -5.7592 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -5.8623 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -6.7095 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -7.4571 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -7.7790 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -5.2279 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5766 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -6.9044 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -0.6338 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.3996 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 1.2388 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.1243 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -0.0216 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 0.1987 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0585 1.0235 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8867 2.1106 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6743 2.2889 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.9091 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 3.2228 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 5.6710 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 4.9468 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 5.1732 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 5.8759 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 4.8133 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 5.2690 -2.9343 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 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 9 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 44 43 1 6 0 0 0 44 45 2 0 0 0 0 42 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 50 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 60 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 77 78 1 0 0 0 0 77 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 44 3 1 0 0 0 0 73 64 1 0 0 0 0 81 4 1 0 0 0 0 32 23 1 0 0 0 0 72 67 1 0 0 0 0 31 26 1 0 0 0 0 1 83 1 0 0 0 0 1 84 1 0 0 0 0 1 85 1 0 0 0 0 3 86 1 6 0 0 0 4 87 1 1 0 0 0 8 88 1 0 0 0 0 8 89 1 0 0 0 0 8 90 1 0 0 0 0 9 91 1 6 0 0 0 10 92 1 1 0 0 0 11 93 1 0 0 0 0 11 94 1 0 0 0 0 11 95 1 0 0 0 0 12 96 1 6 0 0 0 13 97 1 0 0 0 0 13 98 1 0 0 0 0 13 99 1 0 0 0 0 14100 1 0 0 0 0 14101 1 0 0 0 0 14102 1 0 0 0 0 18103 1 0 0 0 0 18104 1 0 0 0 0 19105 1 6 0 0 0 20106 1 0 0 0 0 24107 1 0 0 0 0 27108 1 0 0 0 0 28109 1 0 0 0 0 29110 1 0 0 0 0 30111 1 0 0 0 0 35112 1 0 0 0 0 36113 1 6 0 0 0 37114 1 0 0 0 0 37115 1 0 0 0 0 37116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 41119 1 0 0 0 0 42120 1 1 0 0 0 43121 1 0 0 0 0 43122 1 0 0 0 0 49123 1 0 0 0 0 49124 1 0 0 0 0 49125 1 0 0 0 0 50126 1 6 0 0 0 51127 1 1 0 0 0 52128 1 0 0 0 0 52129 1 0 0 0 0 52130 1 0 0 0 0 53131 1 6 0 0 0 54132 1 0 0 0 0 54133 1 0 0 0 0 54134 1 0 0 0 0 55135 1 0 0 0 0 55136 1 0 0 0 0 55137 1 0 0 0 0 59138 1 0 0 0 0 59139 1 0 0 0 0 60140 1 6 0 0 0 61141 1 0 0 0 0 65142 1 0 0 0 0 68143 1 0 0 0 0 69144 1 0 0 0 0 70145 1 0 0 0 0 71146 1 0 0 0 0 76147 1 0 0 0 0 77148 1 6 0 0 0 78149 1 0 0 0 0 78150 1 0 0 0 0 78151 1 0 0 0 0 82152 1 0 0 0 0 82153 1 0 0 0 0 82154 1 0 0 0 0 M END > <DATABASE_ID> NP0019003 > <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])(C([H])([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)80-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55-,82+/m0/s1 > <INCHI_KEY> CZIPFEYBDNNFQN-VAVLPFJMSA-N > <FORMULA> C55H72N12O13S2 > <MOLECULAR_WEIGHT> 1173.37 > <EXACT_MASS> 1172.478322774 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 154 > <JCHEM_AVERAGE_POLARIZABILITY> 122.03182365756092 > <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,29S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-29-(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> 2.10 > <JCHEM_LOGP> 0.742793754999998 > <ALOGPS_LOGS> -3.92 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.144100261557554 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.542344858909129 > <JCHEM_PKA_STRONGEST_BASIC> 0.5768288931148176 > <JCHEM_POLAR_SURFACE_AREA> 318.86999999999995 > <JCHEM_REFRACTIVITY> 298.3023000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.42e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-29-(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 NP0019003 (Quinomycin J)RDKit 3D 154159 0 0 0 0 0 0 0 0999 V2000 -0.9721 3.2733 -4.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 2.5695 -3.8573 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 1.9752 -2.2384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2974 2.8638 -1.1217 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7048 3.5182 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 4.6286 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.3829 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 3.5877 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 3.1019 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0438 4.2687 -0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3149 3.7040 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 5.3243 -1.8394 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0743 4.9239 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 6.2698 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 2.4177 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 3.0776 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 1.2049 0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -0.0958 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -0.5374 -0.2462 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1042 -1.2477 0.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.6546 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6209 0.5428 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -1.3344 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5292 -0.6957 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5059 -1.3042 2.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4007 -2.5966 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4148 -3.2388 3.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 -4.5691 4.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 -5.2189 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1434 -4.5970 3.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2545 -3.2725 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2746 -2.6289 2.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.3092 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 -0.6348 -2.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -2.5780 -1.6748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -3.2028 -1.3871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7296 -3.1722 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 -2.8934 -2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -3.3175 -3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -2.2792 -2.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -1.8262 -3.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -2.0011 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0297 -0.5935 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.5536 -1.7235 S 0 0 0 0 0 4 0 0 0 0 0 0 2.0653 0.1649 -2.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -2.2107 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.6032 -2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -3.0455 -0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 -3.6804 -1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -3.2906 0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8905 -4.5232 0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9852 -4.7373 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 -5.8147 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6350 -7.0027 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -6.0931 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.0827 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -1.9981 1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 -0.9655 1.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.6845 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 0.7167 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7754 0.5800 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 1.0742 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.6471 -0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 0.9769 1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 0.3876 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6018 0.2949 3.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7253 0.7600 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9710 0.6624 3.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1241 1.1359 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0056 1.7240 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7537 1.8221 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6180 1.3514 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3979 1.4350 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.4573 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.9622 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 2.6811 1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 3.5655 0.0492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6730 4.9545 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 3.7194 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.7916 -2.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 3.8068 -1.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 4.9857 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 4.3533 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 3.1656 -4.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 2.8021 -5.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 1.4907 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8546 2.1838 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 3.8272 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 4.4640 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 2.6431 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 2.3705 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 4.7479 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 3.6600 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 4.3964 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 2.6652 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 5.9846 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.8402 -3.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 5.1800 -4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 5.5475 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 5.9656 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 7.3219 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 6.2874 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7377 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 -0.3215 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6133 0.4375 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 -2.2027 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6198 0.3650 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.6740 4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1006 -5.0856 4.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 -6.2840 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2778 -5.1584 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -3.2634 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -4.3463 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 -2.3496 0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 -4.1732 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.1032 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 -1.8385 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 -2.6398 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -0.8306 -3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.7032 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -0.1581 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.6180 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 -4.4760 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.9296 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.9211 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -3.4149 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -4.5311 0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -4.0724 2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -4.7157 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -5.7592 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -5.8623 -0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -6.7095 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -7.4571 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -7.7790 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4867 -5.2279 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -6.5766 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -6.9044 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -0.6338 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8717 -1.3996 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 1.2388 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7944 0.1243 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -0.0216 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 0.1987 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0585 1.0235 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8867 2.1106 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6743 2.2889 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.9091 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4915 3.2228 -0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 5.6710 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 4.9468 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7222 5.1732 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 5.8759 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 4.8133 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 5.2690 -2.9343 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 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 9 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 44 43 1 6 44 45 2 0 42 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 50 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 67 68 1 0 68 69 2 0 69 70 1 0 70 71 2 0 71 72 1 0 72 73 2 0 60 74 1 0 74 75 2 0 74 76 1 0 76 77 1 0 77 78 1 0 77 79 1 0 79 80 2 0 79 81 1 0 81 82 1 0 44 3 1 0 73 64 1 0 81 4 1 0 32 23 1 0 72 67 1 0 31 26 1 0 1 83 1 0 1 84 1 0 1 85 1 0 3 86 1 6 4 87 1 1 8 88 1 0 8 89 1 0 8 90 1 0 9 91 1 6 10 92 1 1 11 93 1 0 11 94 1 0 11 95 1 0 12 96 1 6 13 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 14102 1 0 18103 1 0 18104 1 0 19105 1 6 20106 1 0 24107 1 0 27108 1 0 28109 1 0 29110 1 0 30111 1 0 35112 1 0 36113 1 6 37114 1 0 37115 1 0 37116 1 0 41117 1 0 41118 1 0 41119 1 0 42120 1 1 43121 1 0 43122 1 0 49123 1 0 49124 1 0 49125 1 0 50126 1 6 51127 1 1 52128 1 0 52129 1 0 52130 1 0 53131 1 6 54132 1 0 54133 1 0 54134 1 0 55135 1 0 55136 1 0 55137 1 0 59138 1 0 59139 1 0 60140 1 6 61141 1 0 65142 1 0 68143 1 0 69144 1 0 70145 1 0 71146 1 0 76147 1 0 77148 1 6 78149 1 0 78150 1 0 78151 1 0 82152 1 0 82153 1 0 82154 1 0 M END PDB for NP0019003 (Quinomycin J)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 -0.972 3.273 -4.822 0.00 0.00 C+0 HETATM 2 S UNK 0 0.336 2.570 -3.857 0.00 0.00 S+0 HETATM 3 C UNK 0 -0.022 1.975 -2.238 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.297 2.864 -1.122 0.00 0.00 C+0 HETATM 5 C UNK 0 0.705 3.518 -0.315 0.00 0.00 C+0 HETATM 6 O UNK 0 0.171 4.629 0.179 0.00 0.00 O+0 HETATM 7 N UNK 0 2.009 3.383 0.115 0.00 0.00 N+0 HETATM 8 C UNK 0 2.199 3.588 1.594 0.00 0.00 C+0 HETATM 9 C UNK 0 3.251 3.102 -0.543 0.00 0.00 C+0 HETATM 10 C UNK 0 4.044 4.269 -0.982 0.00 0.00 C+0 HETATM 11 C UNK 0 5.315 3.704 -1.655 0.00 0.00 C+0 HETATM 12 C UNK 0 3.544 5.324 -1.839 0.00 0.00 C+0 HETATM 13 C UNK 0 3.074 4.924 -3.204 0.00 0.00 C+0 HETATM 14 C UNK 0 2.632 6.270 -1.107 0.00 0.00 C+0 HETATM 15 C UNK 0 4.172 2.418 0.475 0.00 0.00 C+0 HETATM 16 O UNK 0 5.206 3.078 0.885 0.00 0.00 O+0 HETATM 17 O UNK 0 4.015 1.205 0.987 0.00 0.00 O+0 HETATM 18 C UNK 0 3.934 -0.096 0.555 0.00 0.00 C+0 HETATM 19 C UNK 0 5.123 -0.537 -0.246 0.00 0.00 C+0 HETATM 20 N UNK 0 6.104 -1.248 0.550 0.00 0.00 N+0 HETATM 21 C UNK 0 7.340 -0.655 0.891 0.00 0.00 C+0 HETATM 22 O UNK 0 7.621 0.543 0.518 0.00 0.00 O+0 HETATM 23 C UNK 0 8.367 -1.334 1.666 0.00 0.00 C+0 HETATM 24 C UNK 0 9.529 -0.696 2.056 0.00 0.00 C+0 HETATM 25 N UNK 0 10.506 -1.304 2.736 0.00 0.00 N+0 HETATM 26 C UNK 0 10.401 -2.597 3.082 0.00 0.00 C+0 HETATM 27 C UNK 0 11.415 -3.239 3.784 0.00 0.00 C+0 HETATM 28 C UNK 0 11.307 -4.569 4.134 0.00 0.00 C+0 HETATM 29 C UNK 0 10.156 -5.219 3.755 0.00 0.00 C+0 HETATM 30 C UNK 0 9.143 -4.597 3.059 0.00 0.00 C+0 HETATM 31 C UNK 0 9.255 -3.272 2.713 0.00 0.00 C+0 HETATM 32 N UNK 0 8.275 -2.629 2.020 0.00 0.00 N+0 HETATM 33 C UNK 0 4.822 -1.309 -1.462 0.00 0.00 C+0 HETATM 34 O UNK 0 5.082 -0.635 -2.543 0.00 0.00 O+0 HETATM 35 N UNK 0 4.332 -2.578 -1.675 0.00 0.00 N+0 HETATM 36 C UNK 0 3.044 -3.203 -1.387 0.00 0.00 C+0 HETATM 37 C UNK 0 2.730 -3.172 0.048 0.00 0.00 C+0 HETATM 38 C UNK 0 2.032 -2.893 -2.385 0.00 0.00 C+0 HETATM 39 O UNK 0 2.427 -3.317 -3.562 0.00 0.00 O+0 HETATM 40 N UNK 0 0.796 -2.279 -2.386 0.00 0.00 N+0 HETATM 41 C UNK 0 0.261 -1.826 -3.689 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.102 -2.001 -1.286 0.00 0.00 C+0 HETATM 43 C UNK 0 0.030 -0.594 -0.755 0.00 0.00 C+0 HETATM 44 S UNK 0 0.905 0.554 -1.724 0.00 0.00 S+0 HETATM 45 O UNK 0 2.065 0.165 -2.510 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.525 -2.211 -1.655 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.019 -1.603 -2.675 0.00 0.00 O+0 HETATM 48 N UNK 0 -2.460 -3.046 -0.981 0.00 0.00 N+0 HETATM 49 C UNK 0 -3.454 -3.680 -1.850 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.542 -3.291 0.428 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.891 -4.523 0.892 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.985 -4.737 2.396 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.417 -5.815 0.278 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.635 -7.003 0.849 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.852 -6.093 0.562 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.188 -2.083 1.231 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.150 -1.998 1.939 0.00 0.00 O+0 HETATM 58 O UNK 0 -3.004 -0.966 1.236 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.032 -0.685 0.312 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.543 0.717 0.638 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.775 0.580 1.368 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.984 1.074 0.820 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.974 1.647 -0.327 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.271 0.977 1.475 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.383 0.388 2.717 0.00 0.00 C+0 HETATM 66 N UNK 0 -9.602 0.295 3.311 0.00 0.00 N+0 HETATM 67 C UNK 0 -10.725 0.760 2.734 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.971 0.662 3.338 0.00 0.00 C+0 HETATM 69 C UNK 0 -13.124 1.136 2.742 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.006 1.724 1.499 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.754 1.822 0.893 0.00 0.00 C+0 HETATM 72 C UNK 0 -10.618 1.351 1.489 0.00 0.00 C+0 HETATM 73 N UNK 0 -9.398 1.435 0.913 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.552 1.457 1.439 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.244 0.962 2.569 0.00 0.00 O+0 HETATM 76 N UNK 0 -2.926 2.681 1.026 0.00 0.00 N+0 HETATM 77 C UNK 0 -3.443 3.566 0.049 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.673 4.955 0.706 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.724 3.719 -1.214 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.490 3.792 -2.260 0.00 0.00 O+0 HETATM 81 N UNK 0 -1.355 3.807 -1.488 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.852 4.986 -2.226 0.00 0.00 C+0 HETATM 83 H UNK 0 -0.799 4.353 -5.032 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.984 3.166 -4.414 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.029 2.802 -5.859 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.079 1.491 -2.411 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.855 2.184 -0.363 0.00 0.00 H+0 HETATM 88 H UNK 0 3.221 3.827 1.849 0.00 0.00 H+0 HETATM 89 H UNK 0 1.580 4.464 1.927 0.00 0.00 H+0 HETATM 90 H UNK 0 1.931 2.643 2.099 0.00 0.00 H+0 HETATM 91 H UNK 0 3.228 2.370 -1.345 0.00 0.00 H+0 HETATM 92 H UNK 0 4.461 4.748 -0.042 0.00 0.00 H+0 HETATM 93 H UNK 0 5.057 3.660 -2.757 0.00 0.00 H+0 HETATM 94 H UNK 0 6.154 4.396 -1.577 0.00 0.00 H+0 HETATM 95 H UNK 0 5.509 2.665 -1.371 0.00 0.00 H+0 HETATM 96 H UNK 0 4.460 5.985 -2.062 0.00 0.00 H+0 HETATM 97 H UNK 0 2.942 3.840 -3.321 0.00 0.00 H+0 HETATM 98 H UNK 0 3.825 5.180 -4.021 0.00 0.00 H+0 HETATM 99 H UNK 0 2.202 5.548 -3.481 0.00 0.00 H+0 HETATM 100 H UNK 0 2.551 5.966 -0.020 0.00 0.00 H+0 HETATM 101 H UNK 0 2.976 7.322 -1.078 0.00 0.00 H+0 HETATM 102 H UNK 0 1.600 6.287 -1.494 0.00 0.00 H+0 HETATM 103 H UNK 0 3.944 -0.738 1.489 0.00 0.00 H+0 HETATM 104 H UNK 0 3.048 -0.322 -0.046 0.00 0.00 H+0 HETATM 105 H UNK 0 5.613 0.438 -0.568 0.00 0.00 H+0 HETATM 106 H UNK 0 5.898 -2.203 0.877 0.00 0.00 H+0 HETATM 107 H UNK 0 9.620 0.365 1.772 0.00 0.00 H+0 HETATM 108 H UNK 0 12.304 -2.674 4.059 0.00 0.00 H+0 HETATM 109 H UNK 0 12.101 -5.086 4.686 0.00 0.00 H+0 HETATM 110 H UNK 0 10.070 -6.284 4.031 0.00 0.00 H+0 HETATM 111 H UNK 0 8.278 -5.158 2.797 0.00 0.00 H+0 HETATM 112 H UNK 0 5.019 -3.263 -2.170 0.00 0.00 H+0 HETATM 113 H UNK 0 3.192 -4.346 -1.563 0.00 0.00 H+0 HETATM 114 H UNK 0 2.160 -2.350 0.457 0.00 0.00 H+0 HETATM 115 H UNK 0 2.361 -4.173 0.459 0.00 0.00 H+0 HETATM 116 H UNK 0 3.726 -3.103 0.593 0.00 0.00 H+0 HETATM 117 H UNK 0 1.067 -1.839 -4.475 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.438 -2.640 -4.031 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.143 -0.831 -3.693 0.00 0.00 H+0 HETATM 120 H UNK 0 0.101 -2.703 -0.474 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.992 -0.158 -0.536 0.00 0.00 H+0 HETATM 122 H UNK 0 0.513 -0.618 0.271 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.057 -4.476 -2.477 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.330 -3.930 -1.227 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.859 -2.921 -2.581 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.655 -3.415 0.637 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.804 -4.531 0.675 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.285 -4.072 2.940 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.020 -4.716 2.776 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.594 -5.759 2.585 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.245 -5.862 -0.814 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.596 -6.710 1.094 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.202 -7.457 1.670 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.554 -7.779 0.063 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.487 -5.228 0.770 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.299 -6.577 -0.358 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.989 -6.904 1.341 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.692 -0.634 -0.739 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.872 -1.400 0.439 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.755 1.239 -0.326 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.794 0.124 2.292 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.557 -0.022 3.271 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.043 0.199 4.309 0.00 0.00 H+0 HETATM 144 H UNK 0 -14.059 1.024 3.270 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.887 2.111 0.998 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.674 2.289 -0.085 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.033 2.909 1.512 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.492 3.223 -0.152 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.718 5.671 -0.138 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.569 4.947 1.327 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.722 5.173 1.253 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.757 5.876 -1.544 0.00 0.00 H+0 HETATM 153 H UNK 0 0.112 4.813 -2.693 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.651 5.269 -2.934 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 CONECT 3 2 4 44 86 CONECT 4 3 5 81 87 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 88 89 90 CONECT 9 7 10 15 91 CONECT 10 9 11 12 92 CONECT 11 10 93 94 95 CONECT 12 10 13 14 96 CONECT 13 12 97 98 99 CONECT 14 12 100 101 102 CONECT 15 9 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 103 104 CONECT 19 18 20 33 105 CONECT 20 19 21 106 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 32 CONECT 24 23 25 107 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 108 CONECT 28 27 29 109 CONECT 29 28 30 110 CONECT 30 29 31 111 CONECT 31 30 32 26 CONECT 32 31 23 CONECT 33 19 34 35 CONECT 34 33 CONECT 35 33 36 112 CONECT 36 35 37 38 113 CONECT 37 36 114 115 116 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 42 CONECT 41 40 117 118 119 CONECT 42 40 43 46 120 CONECT 43 42 44 121 122 CONECT 44 43 45 3 CONECT 45 44 CONECT 46 42 47 48 CONECT 47 46 CONECT 48 46 49 50 CONECT 49 48 123 124 125 CONECT 50 48 51 56 126 CONECT 51 50 52 53 127 CONECT 52 51 128 129 130 CONECT 53 51 54 55 131 CONECT 54 53 132 133 134 CONECT 55 53 135 136 137 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 138 139 CONECT 60 59 61 74 140 CONECT 61 60 62 141 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 73 CONECT 65 64 66 142 CONECT 66 65 67 CONECT 67 66 68 72 CONECT 68 67 69 143 CONECT 69 68 70 144 CONECT 70 69 71 145 CONECT 71 70 72 146 CONECT 72 71 73 67 CONECT 73 72 64 CONECT 74 60 75 76 CONECT 75 74 CONECT 76 74 77 147 CONECT 77 76 78 79 148 CONECT 78 77 149 150 151 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 82 4 CONECT 82 81 152 153 154 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 3 CONECT 87 4 CONECT 88 8 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 11 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 13 CONECT 100 14 CONECT 101 14 CONECT 102 14 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 20 CONECT 107 24 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 30 CONECT 112 35 CONECT 113 36 CONECT 114 37 CONECT 115 37 CONECT 116 37 CONECT 117 41 CONECT 118 41 CONECT 119 41 CONECT 120 42 CONECT 121 43 CONECT 122 43 CONECT 123 49 CONECT 124 49 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 52 CONECT 130 52 CONECT 131 53 CONECT 132 54 CONECT 133 54 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 55 CONECT 138 59 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 65 CONECT 143 68 CONECT 144 69 CONECT 145 70 CONECT 146 71 CONECT 147 76 CONECT 148 77 CONECT 149 78 CONECT 150 78 CONECT 151 78 CONECT 152 82 CONECT 153 82 CONECT 154 82 MASTER 0 0 0 0 0 0 0 0 154 0 318 0 END SMILES for NP0019003 (Quinomycin J)[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])(C([H])([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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019003 (Quinomycin J)InChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)80-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55-,82+/m0/s1 3D Structure for NP0019003 (Quinomycin J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C55H72N12O13S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1173.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1172.47832 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-29-(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,29S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-29-(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 | CSC1[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H]([C@@H](C)C(C)C)N(C)C(=O)[C@H](CS1=O)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H]([C@@H](C)C(C)C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2N=C1)NC(=O)C1=NC2=CC=CC=C2N=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)80-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55?,82?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CZIPFEYBDNNFQN-VAVLPFJMSA-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 | NPA024896 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 145720685 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|