Showing NP-Card for (-)-Caprazamycin A (NP0005956)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:03:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:53:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Caprazamycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Caprazamycin A is found in Streptomyces sp. It was first documented in 2005 (PMID: 16060385). Based on a literature review very few articles have been published on (2S,5S,6S)-2-({[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005956 ((-)-Caprazamycin A)Mrv1652307012119023D 167171 0 0 0 0 999 V2000 -2.8059 -5.9820 8.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -6.9720 7.3463 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7971 -6.4185 6.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4207 -6.1300 6.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5717 -5.5821 5.7614 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0730 -6.3695 4.6196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1404 -6.8796 3.5974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7716 -7.5774 2.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7552 -6.9306 1.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4195 -5.7049 0.8188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1595 -4.5347 1.6627 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8043 -3.2792 0.8599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4393 -3.4519 0.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8854 -2.2820 -0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0182 -1.8043 -1.8056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3482 -1.3633 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.8511 -2.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.4733 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.1208 -0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4244 1.2989 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3908 2.1544 0.0997 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2623 3.2698 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.6867 1.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 2.8163 2.3444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7007 3.6662 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 3.1193 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8144 3.1552 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 2.8544 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7725 3.2572 -1.2883 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1799 2.9125 -1.2710 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7996 3.7714 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8925 3.1154 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 3.8657 2.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0717 3.1811 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 3.4488 3.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7717 4.6468 3.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 5.5918 4.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4001 6.8867 3.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 7.0837 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 8.2716 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 9.2700 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 10.3958 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 9.0363 3.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 7.8651 3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 7.6710 4.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 5.1668 4.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7121 5.5246 6.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 3.6411 4.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 3.3655 5.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.8977 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 2.4699 2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.4769 2.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 -0.0065 3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.5543 1.1487 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6834 -1.4997 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -1.2605 1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.6664 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.6221 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -1.9268 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -0.9390 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -2.2286 -1.3536 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8610 -3.0217 -2.5837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1495 -4.3389 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -2.3410 -3.8687 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8825 -1.4978 -4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 -1.2191 -3.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 -0.9205 -5.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -0.1061 -6.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2622 1.1300 -6.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 1.9537 -6.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6681 3.2222 -7.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 1.4282 -7.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1317 2.0447 -7.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.7946 -7.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -0.0536 -7.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1613 -0.2907 -6.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -0.9123 -6.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -0.7756 -7.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9968 -2.1234 -7.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.8251 -8.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -4.9786 8.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -5.9097 8.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -6.2214 9.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -7.1321 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -7.8904 7.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -5.3918 6.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -6.9600 5.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -5.3326 7.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -7.0096 7.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -4.5886 5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 -5.1842 6.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -5.8083 4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -7.2419 5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -6.2491 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -7.7982 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -8.1022 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -8.4806 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -6.7582 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -7.7275 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -5.4816 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -5.9844 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -4.2624 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -4.6204 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -3.1124 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -2.4863 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -3.7594 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -4.3098 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -1.4085 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -0.9600 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.6146 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.7067 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 1.5296 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 1.5020 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 3.5676 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 4.1314 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 3.0377 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 3.7091 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.8039 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 2.0508 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 1.8038 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 4.3570 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 2.7017 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 1.9666 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 3.2394 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 4.7543 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 3.7131 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 4.9176 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 3.8526 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 2.7525 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 5.6171 5.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 6.2981 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 8.3871 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 9.7677 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 5.4289 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 4.9800 6.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 3.0892 4.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 2.9545 6.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.4269 4.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.2267 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -1.1012 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1422 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -2.7174 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -1.2252 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -2.6485 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -3.4115 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -5.2292 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -4.4143 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -4.3437 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -1.7021 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 -3.0924 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 0.0194 -5.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.2601 -5.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 4.0907 -7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 3.4103 -7.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 3.0901 -8.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 1.7231 -8.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.1702 -8.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.2360 -7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.6260 -8.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -0.4064 -8.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.2876 -7.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -1.0009 -5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.9126 -6.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.5791 -8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.9187 -7.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -2.5303 -9.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -2.6420 -7.8982 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 23 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 14 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 72 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 54 19 1 0 0 0 0 78 68 1 0 0 0 0 33 26 1 0 0 0 0 48 35 1 0 0 0 0 44 38 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 2 84 1 0 0 0 0 2 85 1 0 0 0 0 3 86 1 0 0 0 0 3 87 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 5 90 1 0 0 0 0 5 91 1 0 0 0 0 6 92 1 0 0 0 0 6 93 1 0 0 0 0 7 94 1 0 0 0 0 7 95 1 0 0 0 0 8 96 1 0 0 0 0 8 97 1 0 0 0 0 9 98 1 0 0 0 0 9 99 1 0 0 0 0 10100 1 0 0 0 0 10101 1 0 0 0 0 11102 1 0 0 0 0 11103 1 0 0 0 0 12104 1 0 0 0 0 12105 1 0 0 0 0 13106 1 0 0 0 0 13107 1 0 0 0 0 14108 1 1 0 0 0 15109 1 0 0 0 0 15110 1 0 0 0 0 19111 1 6 0 0 0 20112 1 0 0 0 0 20113 1 0 0 0 0 22114 1 0 0 0 0 22115 1 0 0 0 0 22116 1 0 0 0 0 23117 1 6 0 0 0 24118 1 1 0 0 0 26119 1 1 0 0 0 28120 1 1 0 0 0 29121 1 0 0 0 0 29122 1 0 0 0 0 30123 1 0 0 0 0 30124 1 0 0 0 0 31125 1 6 0 0 0 32126 1 0 0 0 0 33127 1 1 0 0 0 34128 1 0 0 0 0 35129 1 1 0 0 0 37130 1 1 0 0 0 39131 1 0 0 0 0 40132 1 0 0 0 0 43133 1 0 0 0 0 46134 1 6 0 0 0 47135 1 0 0 0 0 48136 1 6 0 0 0 49137 1 0 0 0 0 53138 1 0 0 0 0 53139 1 0 0 0 0 53140 1 0 0 0 0 54141 1 1 0 0 0 57142 1 0 0 0 0 61143 1 0 0 0 0 61144 1 0 0 0 0 62145 1 1 0 0 0 63146 1 0 0 0 0 63147 1 0 0 0 0 63148 1 0 0 0 0 64149 1 0 0 0 0 64150 1 0 0 0 0 68151 1 1 0 0 0 70152 1 1 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 71155 1 0 0 0 0 72156 1 6 0 0 0 74157 1 0 0 0 0 74158 1 0 0 0 0 74159 1 0 0 0 0 75160 1 6 0 0 0 77161 1 0 0 0 0 77162 1 0 0 0 0 77163 1 0 0 0 0 78164 1 6 0 0 0 80165 1 0 0 0 0 80166 1 0 0 0 0 80167 1 0 0 0 0 M END 3D MOL for NP0005956 ((-)-Caprazamycin A)RDKit 3D 167171 0 0 0 0 0 0 0 0999 V2000 -2.8059 -5.9820 8.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -6.9720 7.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -6.4185 6.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 -6.1300 6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -5.5821 5.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -6.3695 4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -6.8796 3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -7.5774 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -6.9306 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -5.7049 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -4.5347 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -3.2792 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -3.4519 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.2820 -0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0182 -1.8043 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.3633 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.8511 -2.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.4733 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.1208 -0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4244 1.2989 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 2.1544 0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 3.2698 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.6867 1.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 2.8163 2.3444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7007 3.6662 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 3.1193 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8144 3.1552 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 2.8544 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7725 3.2572 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 2.9125 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 3.7714 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8925 3.1154 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 3.8657 2.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0717 3.1811 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 3.4488 3.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7717 4.6468 3.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 5.5918 4.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4001 6.8867 3.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 7.0837 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 8.2716 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 9.2700 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 10.3958 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 9.0363 3.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 7.8651 3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 7.6710 4.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 5.1668 4.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7121 5.5246 6.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 3.6411 4.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 3.3655 5.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.8977 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 2.4699 2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.4769 2.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 -0.0065 3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.5543 1.1487 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6834 -1.4997 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -1.2605 1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.6664 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.6221 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -1.9268 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -0.9390 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -2.2286 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -3.0217 -2.5837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1495 -4.3389 -2.5015 C 0 0 0 0 0 0 0 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0 -2.3516 3.8526 3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 2.7525 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 5.6171 5.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 6.2981 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 8.3871 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 9.7677 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 5.4289 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 4.9800 6.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 3.0892 4.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 2.9545 6.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.4269 4.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.2267 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -1.1012 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1422 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -2.7174 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -1.2252 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -2.6485 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -3.4115 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -5.2292 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -4.4143 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -4.3437 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -1.7021 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 -3.0924 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 0.0194 -5.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.2601 -5.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 4.0907 -7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 3.4103 -7.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 3.0901 -8.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 1.7231 -8.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.1702 -8.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.2360 -7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.6260 -8.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -0.4064 -8.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.2876 -7.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -1.0009 -5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.9126 -6.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.5791 -8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.9187 -7.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -2.5303 -9.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -2.6420 -7.8982 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 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 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 24 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 37 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 23 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 14 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 72 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 54 19 1 0 0 0 0 78 68 1 0 0 0 0 33 26 1 0 0 0 0 48 35 1 0 0 0 0 44 38 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 1 83 1 0 0 0 0 2 84 1 0 0 0 0 2 85 1 0 0 0 0 3 86 1 0 0 0 0 3 87 1 0 0 0 0 4 88 1 0 0 0 0 4 89 1 0 0 0 0 5 90 1 0 0 0 0 5 91 1 0 0 0 0 6 92 1 0 0 0 0 6 93 1 0 0 0 0 7 94 1 0 0 0 0 7 95 1 0 0 0 0 8 96 1 0 0 0 0 8 97 1 0 0 0 0 9 98 1 0 0 0 0 9 99 1 0 0 0 0 10100 1 0 0 0 0 10101 1 0 0 0 0 11102 1 0 0 0 0 11103 1 0 0 0 0 12104 1 0 0 0 0 12105 1 0 0 0 0 13106 1 0 0 0 0 13107 1 0 0 0 0 14108 1 1 0 0 0 15109 1 0 0 0 0 15110 1 0 0 0 0 19111 1 6 0 0 0 20112 1 0 0 0 0 20113 1 0 0 0 0 22114 1 0 0 0 0 22115 1 0 0 0 0 22116 1 0 0 0 0 23117 1 6 0 0 0 24118 1 1 0 0 0 26119 1 1 0 0 0 28120 1 1 0 0 0 29121 1 0 0 0 0 29122 1 0 0 0 0 30123 1 0 0 0 0 30124 1 0 0 0 0 31125 1 6 0 0 0 32126 1 0 0 0 0 33127 1 1 0 0 0 34128 1 0 0 0 0 35129 1 1 0 0 0 37130 1 1 0 0 0 39131 1 0 0 0 0 40132 1 0 0 0 0 43133 1 0 0 0 0 46134 1 6 0 0 0 47135 1 0 0 0 0 48136 1 6 0 0 0 49137 1 0 0 0 0 53138 1 0 0 0 0 53139 1 0 0 0 0 53140 1 0 0 0 0 54141 1 1 0 0 0 57142 1 0 0 0 0 61143 1 0 0 0 0 61144 1 0 0 0 0 62145 1 1 0 0 0 63146 1 0 0 0 0 63147 1 0 0 0 0 63148 1 0 0 0 0 64149 1 0 0 0 0 64150 1 0 0 0 0 68151 1 1 0 0 0 70152 1 1 0 0 0 71153 1 0 0 0 0 71154 1 0 0 0 0 71155 1 0 0 0 0 72156 1 6 0 0 0 74157 1 0 0 0 0 74158 1 0 0 0 0 74159 1 0 0 0 0 75160 1 6 0 0 0 77161 1 0 0 0 0 77162 1 0 0 0 0 77163 1 0 0 0 0 78164 1 6 0 0 0 80165 1 0 0 0 0 80166 1 0 0 0 0 80167 1 0 0 0 0 M END > <DATABASE_ID> NP0005956 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(75-34(60)23-28(2)24-35(61)78-52-47(73-8)46(72-7)43(71-6)29(3)74-52)25-36(62)76-32-27-56(4)38(48(67)57(5)37(32)50(68)69)44(80-51-42(66)39(63)31(26-54)77-51)45-40(64)41(65)49(79-45)58-22-21-33(59)55-53(58)70/h21-22,28-32,37-47,49,51-52,63-66H,9-20,23-27,54H2,1-8H3,(H,68,69)(H,55,59,70)/t28-,29+,30-,31+,32-,37-,38-,39+,40-,41+,42+,43+,44-,45-,46+,47+,49+,51-,52-/m0/s1 > <INCHI_KEY> JOXMICZHYUYJJD-AYLMBEEOSA-N > <FORMULA> C53H87N5O22 > <MOLECULAR_WEIGHT> 1146.292 > <EXACT_MASS> 1145.584269461 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 167 > <JCHEM_AVERAGE_POLARIZABILITY> 118.65596271399878 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-[(3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl)oxy]hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid > <ALOGPS_LOGP> 1.00 > <JCHEM_LOGP> -0.31598522795189815 > <ALOGPS_LOGS> -4.03 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.751021071695062 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.718669180529993 > <JCHEM_PKA_STRONGEST_BASIC> 8.747709753302619 > <JCHEM_POLAR_SURFACE_AREA> 360.7100000000001 > <JCHEM_REFRACTIVITY> 275.0745000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 34 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.07e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-[(3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl)oxy]hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005956 ((-)-Caprazamycin A)RDKit 3D 167171 0 0 0 0 0 0 0 0999 V2000 -2.8059 -5.9820 8.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 -6.9720 7.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -6.4185 6.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 -6.1300 6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -5.5821 5.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -6.3695 4.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -6.8796 3.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -7.5774 2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -6.9306 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -5.7049 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -4.5347 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -3.2792 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -3.4519 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -2.2820 -0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0182 -1.8043 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3482 -1.3633 -1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 -1.8511 -2.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.4733 -0.4641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.1208 -0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4244 1.2989 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 2.1544 0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 3.2698 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.6867 1.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5878 2.8163 2.3444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7007 3.6662 1.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 3.1193 1.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8144 3.1552 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 2.8544 0.0322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7725 3.2572 -1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 2.9125 -1.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 3.7714 1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8925 3.1154 1.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 3.8657 2.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0717 3.1811 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 3.4488 3.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7717 4.6468 3.2971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 5.5918 4.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4001 6.8867 3.6002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 7.0837 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 8.2716 2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 9.2700 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 10.3958 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 9.0363 3.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 7.8651 3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 7.6710 4.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 5.1668 4.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7121 5.5246 6.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 3.6411 4.7053 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8147 3.3655 5.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 1.8977 2.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 2.4699 2.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 0.4769 2.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 -0.0065 3.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.5543 1.1487 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6834 -1.4997 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 -1.2605 1.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -2.6664 0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 -2.6221 -1.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 -1.9268 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1324 -0.9390 -0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 -2.2286 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -3.0217 -2.5837 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1495 -4.3389 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -2.3410 -3.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 -1.4978 -4.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 -1.2191 -3.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 -0.9205 -5.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -0.1061 -6.1192 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2622 1.1300 -6.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 1.9537 -6.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6681 3.2222 -7.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 1.4282 -7.4947 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1317 2.0447 -7.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.7946 -7.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 -0.0536 -7.4209 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1613 -0.2907 -6.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -0.9123 -6.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -0.7756 -7.3096 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9968 -2.1234 -7.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -2.8251 -8.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 -4.9786 8.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -5.9097 8.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -6.2214 9.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -7.1321 6.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -7.8904 7.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 -5.3918 6.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 -6.9600 5.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -5.3326 7.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -7.0096 7.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 -4.5886 5.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 -5.1842 6.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 -5.8083 4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -7.2419 5.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -6.2491 3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -7.7982 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -8.1022 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -8.4806 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -6.7582 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -7.7275 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 -5.4816 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -5.9844 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -4.2624 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -4.6204 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -3.1124 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -2.4863 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -3.7594 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -4.3098 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -1.4085 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 -0.9600 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -2.6146 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.7067 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4241 1.5296 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 1.5020 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 3.5676 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 4.1314 -0.2884 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 1.1435 2.9545 6.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.4269 4.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.2267 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -1.1012 3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.1422 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -2.7174 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -1.2252 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3243 -2.6485 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 -3.4115 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -5.2292 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7193 -4.4143 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2343 -4.3437 -3.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -1.7021 -3.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 -3.0924 -4.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 0.0194 -5.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 2.2601 -5.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 4.0907 -7.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 3.4103 -7.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 3.0901 -8.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 1.7231 -8.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.1702 -8.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 3.2360 -7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.6260 -8.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -0.4064 -8.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -0.2876 -7.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -1.0009 -5.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.9126 -6.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.5791 -8.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -3.9187 -7.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -2.5303 -9.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -2.6420 -7.8982 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 24 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 2 0 37 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 23 50 1 0 50 51 2 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 14 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 1 0 76 77 1 0 75 78 1 0 78 79 1 0 79 80 1 0 54 19 1 0 78 68 1 0 33 26 1 0 48 35 1 0 44 38 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 3 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 0 6 93 1 0 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 13106 1 0 13107 1 0 14108 1 1 15109 1 0 15110 1 0 19111 1 6 20112 1 0 20113 1 0 22114 1 0 22115 1 0 22116 1 0 23117 1 6 24118 1 1 26119 1 1 28120 1 1 29121 1 0 29122 1 0 30123 1 0 30124 1 0 31125 1 6 32126 1 0 33127 1 1 34128 1 0 35129 1 1 37130 1 1 39131 1 0 40132 1 0 43133 1 0 46134 1 6 47135 1 0 48136 1 6 49137 1 0 53138 1 0 53139 1 0 53140 1 0 54141 1 1 57142 1 0 61143 1 0 61144 1 0 62145 1 1 63146 1 0 63147 1 0 63148 1 0 64149 1 0 64150 1 0 68151 1 1 70152 1 1 71153 1 0 71154 1 0 71155 1 0 72156 1 6 74157 1 0 74158 1 0 74159 1 0 75160 1 6 77161 1 0 77162 1 0 77163 1 0 78164 1 6 80165 1 0 80166 1 0 80167 1 0 M END PDB for NP0005956 ((-)-Caprazamycin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -2.806 -5.982 8.483 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.680 -6.972 7.346 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.797 -6.418 6.216 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.421 -6.130 6.710 0.00 0.00 C+0 HETATM 5 C UNK 0 0.572 -5.582 5.761 0.00 0.00 C+0 HETATM 6 C UNK 0 1.073 -6.370 4.620 0.00 0.00 C+0 HETATM 7 C UNK 0 0.140 -6.880 3.597 0.00 0.00 C+0 HETATM 8 C UNK 0 0.772 -7.577 2.451 0.00 0.00 C+0 HETATM 9 C UNK 0 1.755 -6.931 1.589 0.00 0.00 C+0 HETATM 10 C UNK 0 1.420 -5.705 0.819 0.00 0.00 C+0 HETATM 11 C UNK 0 1.159 -4.535 1.663 0.00 0.00 C+0 HETATM 12 C UNK 0 0.804 -3.279 0.860 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.439 -3.452 0.078 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.885 -2.282 -0.736 0.00 0.00 C+0 HETATM 15 C UNK 0 0.018 -1.804 -1.806 0.00 0.00 C+0 HETATM 16 C UNK 0 1.348 -1.363 -1.453 0.00 0.00 C+0 HETATM 17 O UNK 0 2.321 -1.851 -2.135 0.00 0.00 O+0 HETATM 18 O UNK 0 1.730 -0.473 -0.464 0.00 0.00 O+0 HETATM 19 C UNK 0 3.090 -0.121 -0.211 0.00 0.00 C+0 HETATM 20 C UNK 0 3.424 1.299 -0.451 0.00 0.00 C+0 HETATM 21 N UNK 0 2.391 2.154 0.100 0.00 0.00 N+0 HETATM 22 C UNK 0 2.262 3.270 -0.860 0.00 0.00 C+0 HETATM 23 C UNK 0 2.787 2.687 1.386 0.00 0.00 C+0 HETATM 24 C UNK 0 1.588 2.816 2.344 0.00 0.00 C+0 HETATM 25 O UNK 0 0.701 3.666 1.749 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.547 3.119 1.447 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.814 3.155 0.099 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.173 2.854 0.032 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.773 3.257 -1.288 0.00 0.00 C+0 HETATM 30 N UNK 0 -4.180 2.913 -1.271 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.800 3.771 1.093 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.893 3.115 1.652 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.673 3.866 2.091 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.072 3.181 3.260 0.00 0.00 O+0 HETATM 35 C UNK 0 2.141 3.449 3.595 0.00 0.00 C+0 HETATM 36 O UNK 0 2.772 4.647 3.297 0.00 0.00 O+0 HETATM 37 C UNK 0 2.333 5.592 4.214 0.00 0.00 C+0 HETATM 38 N UNK 0 2.400 6.887 3.600 0.00 0.00 N+0 HETATM 39 C UNK 0 3.481 7.084 2.784 0.00 0.00 C+0 HETATM 40 C UNK 0 3.684 8.272 2.127 0.00 0.00 C+0 HETATM 41 C UNK 0 2.761 9.270 2.313 0.00 0.00 C+0 HETATM 42 O UNK 0 2.895 10.396 1.731 0.00 0.00 O+0 HETATM 43 N UNK 0 1.711 9.036 3.125 0.00 0.00 N+0 HETATM 44 C UNK 0 1.521 7.865 3.766 0.00 0.00 C+0 HETATM 45 O UNK 0 0.531 7.671 4.521 0.00 0.00 O+0 HETATM 46 C UNK 0 0.991 5.167 4.694 0.00 0.00 C+0 HETATM 47 O UNK 0 0.712 5.525 6.019 0.00 0.00 O+0 HETATM 48 C UNK 0 1.182 3.641 4.705 0.00 0.00 C+0 HETATM 49 O UNK 0 1.815 3.365 5.925 0.00 0.00 O+0 HETATM 50 C UNK 0 3.875 1.898 2.002 0.00 0.00 C+0 HETATM 51 O UNK 0 4.833 2.470 2.568 0.00 0.00 O+0 HETATM 52 N UNK 0 3.973 0.477 2.034 0.00 0.00 N+0 HETATM 53 C UNK 0 4.629 -0.007 3.249 0.00 0.00 C+0 HETATM 54 C UNK 0 3.564 -0.554 1.149 0.00 0.00 C+0 HETATM 55 C UNK 0 4.683 -1.500 0.939 0.00 0.00 C+0 HETATM 56 O UNK 0 5.798 -1.260 1.445 0.00 0.00 O+0 HETATM 57 O UNK 0 4.556 -2.666 0.193 0.00 0.00 O+0 HETATM 58 O UNK 0 -2.190 -2.622 -1.243 0.00 0.00 O+0 HETATM 59 C UNK 0 -3.336 -1.927 -0.902 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.132 -0.939 -0.109 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.702 -2.229 -1.354 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.861 -3.022 -2.584 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.149 -4.339 -2.502 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.937 -2.341 -3.869 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.882 -1.498 -4.369 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.871 -1.219 -3.700 0.00 0.00 O+0 HETATM 67 O UNK 0 -3.904 -0.921 -5.649 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.866 -0.106 -6.119 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.262 1.130 -6.554 0.00 0.00 O+0 HETATM 70 C UNK 0 -2.175 1.954 -6.686 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.668 3.222 -7.399 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.042 1.428 -7.495 0.00 0.00 C+0 HETATM 73 O UNK 0 0.132 2.045 -7.010 0.00 0.00 O+0 HETATM 74 C UNK 0 0.757 2.795 -7.998 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.824 -0.054 -7.421 0.00 0.00 C+0 HETATM 76 O UNK 0 -0.161 -0.291 -6.195 0.00 0.00 O+0 HETATM 77 C UNK 0 1.060 -0.912 -6.407 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.151 -0.776 -7.310 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.997 -2.123 -7.098 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.735 -2.825 -8.051 0.00 0.00 C+0 HETATM 81 H UNK 0 -2.487 -4.979 8.098 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.861 -5.910 8.824 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.158 -6.221 9.346 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.685 -7.132 6.886 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.222 -7.890 7.713 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.272 -5.392 6.027 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.944 -6.960 5.308 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.567 -5.333 7.522 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.006 -7.010 7.294 0.00 0.00 H+0 HETATM 90 H UNK 0 0.127 -4.589 5.413 0.00 0.00 H+0 HETATM 91 H UNK 0 1.487 -5.184 6.341 0.00 0.00 H+0 HETATM 92 H UNK 0 1.937 -5.808 4.116 0.00 0.00 H+0 HETATM 93 H UNK 0 1.659 -7.242 5.085 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.711 -6.249 3.425 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.365 -7.798 4.154 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.006 -8.102 1.807 0.00 0.00 H+0 HETATM 97 H UNK 0 1.315 -8.481 2.910 0.00 0.00 H+0 HETATM 98 H UNK 0 2.683 -6.758 2.239 0.00 0.00 H+0 HETATM 99 H UNK 0 2.142 -7.728 0.878 0.00 0.00 H+0 HETATM 100 H UNK 0 2.253 -5.482 0.102 0.00 0.00 H+0 HETATM 101 H UNK 0 0.565 -5.984 0.148 0.00 0.00 H+0 HETATM 102 H UNK 0 2.135 -4.262 2.169 0.00 0.00 H+0 HETATM 103 H UNK 0 0.424 -4.620 2.436 0.00 0.00 H+0 HETATM 104 H UNK 0 1.658 -3.112 0.181 0.00 0.00 H+0 HETATM 105 H UNK 0 0.654 -2.486 1.618 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.317 -3.759 0.690 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.339 -4.310 -0.663 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.000 -1.409 -0.016 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.494 -0.960 -2.369 0.00 0.00 H+0 HETATM 110 H UNK 0 0.058 -2.615 -2.594 0.00 0.00 H+0 HETATM 111 H UNK 0 3.671 -0.707 -0.997 0.00 0.00 H+0 HETATM 112 H UNK 0 4.424 1.530 -0.008 0.00 0.00 H+0 HETATM 113 H UNK 0 3.555 1.502 -1.547 0.00 0.00 H+0 HETATM 114 H UNK 0 3.233 3.568 -1.272 0.00 0.00 H+0 HETATM 115 H UNK 0 1.861 4.131 -0.288 0.00 0.00 H+0 HETATM 116 H UNK 0 1.509 3.038 -1.638 0.00 0.00 H+0 HETATM 117 H UNK 0 3.163 3.709 1.229 0.00 0.00 H+0 HETATM 118 H UNK 0 1.169 1.804 2.541 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.613 2.051 1.777 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.372 1.804 0.246 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.693 4.357 -1.418 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.315 2.702 -2.132 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.390 1.967 -0.940 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.692 3.239 -2.095 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.061 4.754 0.650 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.449 3.713 2.193 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.422 4.918 2.341 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.352 3.853 3.928 0.00 0.00 H+0 HETATM 129 H UNK 0 2.944 2.753 3.958 0.00 0.00 H+0 HETATM 130 H UNK 0 3.021 5.617 5.105 0.00 0.00 H+0 HETATM 131 H UNK 0 4.223 6.298 2.627 0.00 0.00 H+0 HETATM 132 H UNK 0 4.550 8.387 1.492 0.00 0.00 H+0 HETATM 133 H UNK 0 0.982 9.768 3.298 0.00 0.00 H+0 HETATM 134 H UNK 0 0.149 5.429 4.058 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.086 4.980 6.286 0.00 0.00 H+0 HETATM 136 H UNK 0 0.249 3.089 4.644 0.00 0.00 H+0 HETATM 137 H UNK 0 1.143 2.954 6.537 0.00 0.00 H+0 HETATM 138 H UNK 0 4.147 0.427 4.158 0.00 0.00 H+0 HETATM 139 H UNK 0 5.694 0.227 3.186 0.00 0.00 H+0 HETATM 140 H UNK 0 4.496 -1.101 3.337 0.00 0.00 H+0 HETATM 141 H UNK 0 2.782 -1.142 1.691 0.00 0.00 H+0 HETATM 142 H UNK 0 5.119 -2.717 -0.648 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.204 -1.225 -1.544 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.324 -2.648 -0.519 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.005 -3.412 -2.452 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.760 -5.229 -2.637 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.719 -4.414 -1.460 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.234 -4.344 -3.164 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.895 -1.702 -3.907 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.181 -3.092 -4.705 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.071 0.019 -5.352 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.836 2.260 -5.663 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.075 4.091 -7.071 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.739 3.410 -7.194 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.591 3.090 -8.515 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.147 1.723 -8.568 0.00 0.00 H+0 HETATM 157 H UNK 0 1.056 2.170 -8.870 0.00 0.00 H+0 HETATM 158 H UNK 0 1.666 3.236 -7.543 0.00 0.00 H+0 HETATM 159 H UNK 0 0.093 3.626 -8.287 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.241 -0.406 -8.271 0.00 0.00 H+0 HETATM 161 H UNK 0 1.719 -0.288 -7.035 0.00 0.00 H+0 HETATM 162 H UNK 0 1.547 -1.001 -5.411 0.00 0.00 H+0 HETATM 163 H UNK 0 0.866 -1.913 -6.842 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.816 -0.579 -8.187 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.588 -3.919 -7.855 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.446 -2.530 -9.072 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.829 -2.642 -7.898 0.00 0.00 H+0 CONECT 1 2 81 82 83 CONECT 2 1 3 84 85 CONECT 3 2 4 86 87 CONECT 4 3 5 88 89 CONECT 5 4 6 90 91 CONECT 6 5 7 92 93 CONECT 7 6 8 94 95 CONECT 8 7 9 96 97 CONECT 9 8 10 98 99 CONECT 10 9 11 100 101 CONECT 11 10 12 102 103 CONECT 12 11 13 104 105 CONECT 13 12 14 106 107 CONECT 14 13 15 58 108 CONECT 15 14 16 109 110 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 54 111 CONECT 20 19 21 112 113 CONECT 21 20 22 23 CONECT 22 21 114 115 116 CONECT 23 21 24 50 117 CONECT 24 23 25 35 118 CONECT 25 24 26 CONECT 26 25 27 33 119 CONECT 27 26 28 CONECT 28 27 29 31 120 CONECT 29 28 30 121 122 CONECT 30 29 123 124 CONECT 31 28 32 33 125 CONECT 32 31 126 CONECT 33 31 34 26 127 CONECT 34 33 128 CONECT 35 24 36 48 129 CONECT 36 35 37 CONECT 37 36 38 46 130 CONECT 38 37 39 44 CONECT 39 38 40 131 CONECT 40 39 41 132 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 133 CONECT 44 43 45 38 CONECT 45 44 CONECT 46 37 47 48 134 CONECT 47 46 135 CONECT 48 46 49 35 136 CONECT 49 48 137 CONECT 50 23 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 138 139 140 CONECT 54 52 55 19 141 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 142 CONECT 58 14 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 143 144 CONECT 62 61 63 64 145 CONECT 63 62 146 147 148 CONECT 64 62 65 149 150 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 CONECT 68 67 69 78 151 CONECT 69 68 70 CONECT 70 69 71 72 152 CONECT 71 70 153 154 155 CONECT 72 70 73 75 156 CONECT 73 72 74 CONECT 74 73 157 158 159 CONECT 75 72 76 78 160 CONECT 76 75 77 CONECT 77 76 161 162 163 CONECT 78 75 79 68 164 CONECT 79 78 80 CONECT 80 79 165 166 167 CONECT 81 1 CONECT 82 1 CONECT 83 1 CONECT 84 2 CONECT 85 2 CONECT 86 3 CONECT 87 3 CONECT 88 4 CONECT 89 4 CONECT 90 5 CONECT 91 5 CONECT 92 6 CONECT 93 6 CONECT 94 7 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 9 CONECT 99 9 CONECT 100 10 CONECT 101 10 CONECT 102 11 CONECT 103 11 CONECT 104 12 CONECT 105 12 CONECT 106 13 CONECT 107 13 CONECT 108 14 CONECT 109 15 CONECT 110 15 CONECT 111 19 CONECT 112 20 CONECT 113 20 CONECT 114 22 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 24 CONECT 119 26 CONECT 120 28 CONECT 121 29 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 32 CONECT 127 33 CONECT 128 34 CONECT 129 35 CONECT 130 37 CONECT 131 39 CONECT 132 40 CONECT 133 43 CONECT 134 46 CONECT 135 47 CONECT 136 48 CONECT 137 49 CONECT 138 53 CONECT 139 53 CONECT 140 53 CONECT 141 54 CONECT 142 57 CONECT 143 61 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 63 CONECT 149 64 CONECT 150 64 CONECT 151 68 CONECT 152 70 CONECT 153 71 CONECT 154 71 CONECT 155 71 CONECT 156 72 CONECT 157 74 CONECT 158 74 CONECT 159 74 CONECT 160 75 CONECT 161 77 CONECT 162 77 CONECT 163 77 CONECT 164 78 CONECT 165 80 CONECT 166 80 CONECT 167 80 MASTER 0 0 0 0 0 0 0 0 167 0 342 0 END SMILES for NP0005956 ((-)-Caprazamycin A)[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C([H])([H])[H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0005956 ((-)-Caprazamycin A)InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(75-34(60)23-28(2)24-35(61)78-52-47(73-8)46(72-7)43(71-6)29(3)74-52)25-36(62)76-32-27-56(4)38(48(67)57(5)37(32)50(68)69)44(80-51-42(66)39(63)31(26-54)77-51)45-40(64)41(65)49(79-45)58-22-21-33(59)55-53(58)70/h21-22,28-32,37-47,49,51-52,63-66H,9-20,23-27,54H2,1-8H3,(H,68,69)(H,55,59,70)/t28-,29+,30-,31+,32-,37-,38-,39+,40-,41+,42+,43+,44-,45-,46+,47+,49+,51-,52-/m0/s1 3D Structure for NP0005956 ((-)-Caprazamycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C53H87N5O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1146.2920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1145.58427 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-[(3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl)oxy]hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,5S,6S)-2-[(S)-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-[(3-methyl-5-oxo-5-{[(2S,3R,4R,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl)oxy]hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H](C(O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C(=O)N(C)[C@@H]1C(O)=O)OC(=O)C[C@H](C)CC(=O)O[C@@H]1O[C@H](C)[C@@H](OC)[C@@H](OC)[C@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(75-34(60)23-28(2)24-35(61)78-52-47(73-8)46(72-7)43(71-6)29(3)74-52)25-36(62)76-32-27-56(4)38(48(67)57(5)37(32)50(68)69)44(80-51-42(66)39(63)31(26-54)77-51)45-40(64)41(65)49(79-45)58-22-21-33(59)55-53(58)70/h21-22,28-32,37-47,49,51-52,63-66H,9-20,23-27,54H2,1-8H3,(H,68,69)(H,55,59,70)/t28-,29+,30-,31+,32-,37-,38-,39+,40-,41+,42+,43+,44?,45-,46+,47+,49+,51-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JOXMICZHYUYJJD-AYLMBEEOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA012826 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586657 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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