Showing NP-Card for (-)-Caprazamycin C (NP0005957)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 03:03:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:53:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005957 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Caprazamycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Caprazamycin C 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-[(S)-{[(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,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005957 ((-)-Caprazamycin C)Mrv1652307012119023D 164168 0 0 0 0 999 V2000 0.6094 7.6490 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 8.4125 3.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8478 7.8275 2.5006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0773 8.6200 2.8862 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3122 8.1227 2.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2139 8.2390 0.6792 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4351 7.7083 -0.0162 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6709 6.2391 0.2957 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5401 5.3810 -0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6851 3.9090 0.1591 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8578 3.2422 -0.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9653 1.7911 -0.1656 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7550 1.0467 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8589 -0.4377 -0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6303 -1.1276 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -0.8756 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -2.0711 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.7611 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6692 -2.0642 0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3318 -2.4557 1.5582 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 -2.8726 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.3670 1.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7985 -3.2941 2.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7862 -4.2667 2.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -3.6881 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4540 -4.0489 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 -3.3685 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5122 -3.6701 -0.6139 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8767 -5.0490 -0.7621 N 0 0 2 0 0 0 0 0 0 0 0 0 6.3595 -3.7990 1.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1025 -2.6720 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -4.0120 2.7718 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -3.0266 3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -3.3787 3.9374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5836 -2.4538 4.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -2.8470 5.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4118 -2.1400 6.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -2.7034 7.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.9599 8.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.6284 7.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.0846 8.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.1084 6.8949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.8475 6.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2674 5.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -4.3418 5.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8312 -5.0228 6.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -4.7219 4.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2461 -5.4565 4.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -4.6594 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -5.6302 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -4.9493 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -6.3778 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -4.2009 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9400 -4.8008 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.3257 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -5.9185 -2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 1.0334 -2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 1.6586 -2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 2.1560 -2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 1.5811 -4.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3537 2.1085 -5.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1592 1.7320 -6.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.7053 -5.6761 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8887 1.9830 -4.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.8194 -3.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.2376 -4.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 1.4734 -4.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5360 1.9337 -4.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.0692 -5.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8519 1.6533 -6.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.2721 -5.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9556 -1.1646 -6.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -1.7903 -6.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.8212 -4.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2611 -1.5893 -3.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -2.9253 -3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 0.2348 -3.2344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6896 0.6150 -2.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3556 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 6.7231 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 7.4128 3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 8.2676 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 8.3847 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 9.4568 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 6.7560 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 7.8330 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 8.5286 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 9.6951 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 8.7819 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 7.1234 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 7.6975 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 9.3240 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 8.2297 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 7.9198 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 5.9382 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 6.1558 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 5.5499 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 5.7664 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 3.8772 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 3.3920 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7665 3.8155 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 3.4251 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 1.4049 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 1.6435 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 1.5184 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 -0.9124 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.5642 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -2.4112 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -2.1389 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -0.9758 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -3.0836 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -1.9907 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -3.7976 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -2.9905 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -2.3019 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -2.5799 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 -2.2917 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -3.3842 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 -2.9843 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 -5.2652 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -5.2243 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -4.6934 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.8385 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -5.0012 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -2.1500 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -3.1231 4.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.6944 6.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -3.7433 7.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -2.3810 9.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.9040 6.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -4.5230 5.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -4.5740 7.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -5.2974 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -6.0294 3.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -6.6942 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -6.5895 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -6.9626 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -4.5034 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -5.9369 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.4531 -4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2247 2.0120 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 3.2609 -5.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 2.3465 -6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 0.6765 -6.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 1.9263 -7.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 2.1086 -6.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 0.5687 -5.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 2.2588 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.0634 -6.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 1.4880 -7.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.7439 -6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 1.1879 -6.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -0.2801 -5.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -2.4710 -7.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 -2.4619 -5.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -1.0816 -7.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -1.5192 -4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -3.4291 -4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -2.9442 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -3.4714 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -0.1716 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.9049 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -0.7272 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 0.7203 -0.1688 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 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 20 22 1 0 0 0 0 22 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 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 23 34 1 0 0 0 0 34 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 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 22 49 1 0 0 0 0 49 50 2 0 0 0 0 49 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 54 55 2 0 0 0 0 54 56 1 0 0 0 0 13 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 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 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 53 18 1 0 0 0 0 77 67 1 0 0 0 0 32 25 1 0 0 0 0 47 34 1 0 0 0 0 43 37 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 2 83 1 0 0 0 0 2 84 1 0 0 0 0 3 85 1 0 0 0 0 3 86 1 0 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 5 89 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 0 0 0 0 6 92 1 0 0 0 0 7 93 1 0 0 0 0 7 94 1 0 0 0 0 8 95 1 0 0 0 0 8 96 1 0 0 0 0 9 97 1 0 0 0 0 9 98 1 0 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 11101 1 0 0 0 0 11102 1 0 0 0 0 12103 1 0 0 0 0 12104 1 0 0 0 0 13105 1 6 0 0 0 14106 1 0 0 0 0 14107 1 0 0 0 0 18108 1 6 0 0 0 19109 1 0 0 0 0 19110 1 0 0 0 0 21111 1 0 0 0 0 21112 1 0 0 0 0 21113 1 0 0 0 0 22114 1 6 0 0 0 23115 1 1 0 0 0 25116 1 6 0 0 0 27117 1 1 0 0 0 28118 1 0 0 0 0 28119 1 0 0 0 0 29120 1 0 0 0 0 29121 1 0 0 0 0 30122 1 6 0 0 0 31123 1 0 0 0 0 32124 1 1 0 0 0 33125 1 0 0 0 0 34126 1 1 0 0 0 36127 1 1 0 0 0 38128 1 0 0 0 0 39129 1 0 0 0 0 42130 1 0 0 0 0 45131 1 6 0 0 0 46132 1 0 0 0 0 47133 1 6 0 0 0 48134 1 0 0 0 0 52135 1 0 0 0 0 52136 1 0 0 0 0 52137 1 0 0 0 0 53138 1 1 0 0 0 56139 1 0 0 0 0 60140 1 0 0 0 0 60141 1 0 0 0 0 61142 1 1 0 0 0 62143 1 0 0 0 0 62144 1 0 0 0 0 62145 1 0 0 0 0 63146 1 0 0 0 0 63147 1 0 0 0 0 67148 1 1 0 0 0 69149 1 6 0 0 0 70150 1 0 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 1 0 0 0 73154 1 0 0 0 0 73155 1 0 0 0 0 73156 1 0 0 0 0 74157 1 6 0 0 0 76158 1 0 0 0 0 76159 1 0 0 0 0 76160 1 0 0 0 0 77161 1 1 0 0 0 79162 1 0 0 0 0 79163 1 0 0 0 0 79164 1 0 0 0 0 M END 3D MOL for NP0005957 ((-)-Caprazamycin C)RDKit 3D 164168 0 0 0 0 0 0 0 0999 V2000 0.6094 7.6490 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 8.4125 3.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 7.8275 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 8.6200 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 8.1227 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 8.2390 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 7.7083 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 6.2391 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 5.3810 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 3.9090 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 3.2422 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 1.7911 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.0467 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8589 -0.4377 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -1.1276 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -0.8756 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -2.0711 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.7611 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6692 -2.0642 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -2.4557 1.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.8726 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.3670 1.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7985 -3.2941 2.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7862 -4.2667 2.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -3.6881 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4540 -4.0489 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 -3.3685 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5122 -3.6701 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -5.0490 -0.7621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -3.7990 1.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1025 -2.6720 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -4.0120 2.7718 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -3.0266 3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -3.3787 3.9374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5836 -2.4538 4.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -2.8470 5.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4118 -2.1400 6.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -2.7034 7.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.9599 8.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.6284 7.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.0846 8.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.1084 6.8949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.8475 6.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2674 5.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -4.3418 5.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8312 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34 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 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 22 49 1 0 0 0 0 49 50 2 0 0 0 0 49 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 54 55 2 0 0 0 0 54 56 1 0 0 0 0 13 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 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 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 74 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 53 18 1 0 0 0 0 77 67 1 0 0 0 0 32 25 1 0 0 0 0 47 34 1 0 0 0 0 43 37 1 0 0 0 0 1 80 1 0 0 0 0 1 81 1 0 0 0 0 1 82 1 0 0 0 0 2 83 1 0 0 0 0 2 84 1 0 0 0 0 3 85 1 0 0 0 0 3 86 1 0 0 0 0 4 87 1 0 0 0 0 4 88 1 0 0 0 0 5 89 1 0 0 0 0 5 90 1 0 0 0 0 6 91 1 0 0 0 0 6 92 1 0 0 0 0 7 93 1 0 0 0 0 7 94 1 0 0 0 0 8 95 1 0 0 0 0 8 96 1 0 0 0 0 9 97 1 0 0 0 0 9 98 1 0 0 0 0 10 99 1 0 0 0 0 10100 1 0 0 0 0 11101 1 0 0 0 0 11102 1 0 0 0 0 12103 1 0 0 0 0 12104 1 0 0 0 0 13105 1 6 0 0 0 14106 1 0 0 0 0 14107 1 0 0 0 0 18108 1 6 0 0 0 19109 1 0 0 0 0 19110 1 0 0 0 0 21111 1 0 0 0 0 21112 1 0 0 0 0 21113 1 0 0 0 0 22114 1 6 0 0 0 23115 1 1 0 0 0 25116 1 6 0 0 0 27117 1 1 0 0 0 28118 1 0 0 0 0 28119 1 0 0 0 0 29120 1 0 0 0 0 29121 1 0 0 0 0 30122 1 6 0 0 0 31123 1 0 0 0 0 32124 1 1 0 0 0 33125 1 0 0 0 0 34126 1 1 0 0 0 36127 1 1 0 0 0 38128 1 0 0 0 0 39129 1 0 0 0 0 42130 1 0 0 0 0 45131 1 6 0 0 0 46132 1 0 0 0 0 47133 1 6 0 0 0 48134 1 0 0 0 0 52135 1 0 0 0 0 52136 1 0 0 0 0 52137 1 0 0 0 0 53138 1 1 0 0 0 56139 1 0 0 0 0 60140 1 0 0 0 0 60141 1 0 0 0 0 61142 1 1 0 0 0 62143 1 0 0 0 0 62144 1 0 0 0 0 62145 1 0 0 0 0 63146 1 0 0 0 0 63147 1 0 0 0 0 67148 1 1 0 0 0 69149 1 6 0 0 0 70150 1 0 0 0 0 70151 1 0 0 0 0 70152 1 0 0 0 0 71153 1 1 0 0 0 73154 1 0 0 0 0 73155 1 0 0 0 0 73156 1 0 0 0 0 74157 1 6 0 0 0 76158 1 0 0 0 0 76159 1 0 0 0 0 76160 1 0 0 0 0 77161 1 1 0 0 0 79162 1 0 0 0 0 79163 1 0 0 0 0 79164 1 0 0 0 0 M END > <DATABASE_ID> NP0005957 > <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])[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/C52H85N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-29(74-33(59)22-27(2)23-34(60)77-51-46(72-8)45(71-7)42(70-6)28(3)73-51)24-35(61)75-31-26-55(4)37(47(66)56(5)36(31)49(67)68)43(79-50-41(65)38(62)30(25-53)76-50)44-39(63)40(64)48(78-44)57-21-20-32(58)54-52(57)69/h20-21,27-31,36-46,48,50-51,62-65H,9-19,22-26,53H2,1-8H3,(H,67,68)(H,54,58,69)/t27-,28-,29-,30+,31-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,48+,50-,51-/m0/s1 > <INCHI_KEY> CJMJNPTZWKBBLF-VTPSDOHKSA-N > <FORMULA> C52H85N5O22 > <MOLECULAR_WEIGHT> 1132.265 > <EXACT_MASS> 1131.568619397 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_ATOM_COUNT> 164 > <JCHEM_AVERAGE_POLARIZABILITY> 117.91199504061854 > <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-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid > <ALOGPS_LOGP> 0.83 > <JCHEM_LOGP> -0.7605538929518996 > <ALOGPS_LOGS> -3.90 > <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> 270.47350000000023 > <JCHEM_ROTATABLE_BOND_COUNT> 33 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.42e-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-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005957 ((-)-Caprazamycin C)RDKit 3D 164168 0 0 0 0 0 0 0 0999 V2000 0.6094 7.6490 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 8.4125 3.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 7.8275 2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0773 8.6200 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 8.1227 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 8.2390 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 7.7083 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6709 6.2391 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 5.3810 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 3.9090 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 3.2422 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 1.7911 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 1.0467 -0.6997 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8589 -0.4377 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -1.1276 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -0.8756 -1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -2.0711 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.7611 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6692 -2.0642 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -2.4557 1.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -2.8726 2.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.3670 1.4659 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7985 -3.2941 2.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7862 -4.2667 2.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 -3.6881 1.8667 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4540 -4.0489 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 -3.3685 0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5122 -3.6701 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 -5.0490 -0.7621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -3.7990 1.8802 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1025 -2.6720 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -4.0120 2.7718 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -3.0266 3.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -3.3787 3.9374 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5836 -2.4538 4.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -2.8470 5.7975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4118 -2.1400 6.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -2.7034 7.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.9599 8.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.6284 7.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 0.0846 8.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -0.1084 6.8949 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.8475 6.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.2674 5.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -4.3418 5.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8312 -5.0228 6.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 -4.7219 4.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2461 -5.4565 4.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -4.6594 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 -5.6302 1.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -4.9493 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -6.3778 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 -4.2009 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9400 -4.8008 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 -4.3257 -2.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -5.9185 -2.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 1.0334 -2.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 1.6586 -2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 2.1560 -2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1421 1.5811 -4.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 2.1085 -5.4181 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1592 1.7320 -6.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 1.7053 -5.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.9830 -4.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.8194 -3.8357 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.2376 -4.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 1.4734 -4.0202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5360 1.9337 -4.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 1.0692 -5.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8519 1.6533 -6.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.2721 -5.3348 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9556 -1.1646 -6.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -1.7903 -6.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 -0.8212 -4.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2611 -1.5893 -3.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -2.9253 -3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 0.2348 -3.2344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6896 0.6150 -2.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 0.3556 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 6.7231 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 7.4128 3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 8.2676 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 8.3847 4.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 9.4568 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 6.7560 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 7.8330 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 8.5286 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 9.6951 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 8.7819 2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 7.1234 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 7.6975 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 9.3240 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3500 8.2297 0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 7.9198 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 5.9382 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 6.1558 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 5.5499 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 5.7664 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 3.8772 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 3.3920 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7665 3.8155 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 3.4251 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 1.4049 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 1.6435 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 1.5184 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 -0.9124 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.5642 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -2.4112 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -2.1389 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -0.9758 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -3.0836 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -1.9907 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 -3.7976 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -2.9905 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 -2.3019 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 -2.5799 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4335 -2.2917 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -3.3842 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3863 -2.9843 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6681 -5.2652 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -5.2243 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -4.6934 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -1.8385 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -5.0012 3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -2.1500 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -3.1231 4.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.6944 6.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -3.7433 7.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -2.3810 9.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.9040 6.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -4.5230 5.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -4.5740 7.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -5.2974 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -6.0294 3.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -6.6942 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 -6.5895 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 -6.9626 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -4.5034 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 -5.9369 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 0.4531 -4.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2247 2.0120 -4.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 3.2609 -5.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 2.3465 -6.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 0.6765 -6.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 1.9263 -7.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 2.1086 -6.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 0.5687 -5.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 2.2588 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.0634 -6.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 1.4880 -7.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.7439 -6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 1.1879 -6.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -0.2801 -5.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -2.4710 -7.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 -2.4619 -5.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 -1.0816 -7.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -1.5192 -4.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -3.4291 -4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -2.9442 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -3.4714 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -0.1716 -2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.9049 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -0.7272 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 0.7203 -0.1688 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 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 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 23 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 2 0 36 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 22 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 13 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 74 75 1 0 75 76 1 0 74 77 1 0 77 78 1 0 78 79 1 0 53 18 1 0 77 67 1 0 32 25 1 0 47 34 1 0 43 37 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 2 84 1 0 3 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 0 6 92 1 0 7 93 1 0 7 94 1 0 8 95 1 0 8 96 1 0 9 97 1 0 9 98 1 0 10 99 1 0 10100 1 0 11101 1 0 11102 1 0 12103 1 0 12104 1 0 13105 1 6 14106 1 0 14107 1 0 18108 1 6 19109 1 0 19110 1 0 21111 1 0 21112 1 0 21113 1 0 22114 1 6 23115 1 1 25116 1 6 27117 1 1 28118 1 0 28119 1 0 29120 1 0 29121 1 0 30122 1 6 31123 1 0 32124 1 1 33125 1 0 34126 1 1 36127 1 1 38128 1 0 39129 1 0 42130 1 0 45131 1 6 46132 1 0 47133 1 6 48134 1 0 52135 1 0 52136 1 0 52137 1 0 53138 1 1 56139 1 0 60140 1 0 60141 1 0 61142 1 1 62143 1 0 62144 1 0 62145 1 0 63146 1 0 63147 1 0 67148 1 1 69149 1 6 70150 1 0 70151 1 0 70152 1 0 71153 1 1 73154 1 0 73155 1 0 73156 1 0 74157 1 6 76158 1 0 76159 1 0 76160 1 0 77161 1 1 79162 1 0 79163 1 0 79164 1 0 M END PDB for NP0005957 ((-)-Caprazamycin C)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 0.609 7.649 2.928 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.658 8.412 3.262 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.848 7.827 2.501 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.077 8.620 2.886 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.312 8.123 2.174 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.214 8.239 0.679 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.435 7.708 -0.016 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.671 6.239 0.296 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.540 5.381 -0.139 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.685 3.909 0.159 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.858 3.242 -0.490 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.965 1.791 -0.166 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.755 1.047 -0.700 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.859 -0.438 -0.292 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.630 -1.128 -0.821 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.155 -0.876 -1.954 0.00 0.00 O+0 HETATM 17 O UNK 0 -2.967 -2.071 -0.061 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.796 -2.761 -0.457 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.669 -2.064 0.239 0.00 0.00 C+0 HETATM 20 N UNK 0 -0.332 -2.456 1.558 0.00 0.00 N+0 HETATM 21 C UNK 0 -1.396 -2.873 2.404 0.00 0.00 C+0 HETATM 22 C UNK 0 0.786 -3.367 1.466 0.00 0.00 C+0 HETATM 23 C UNK 0 1.799 -3.294 2.516 0.00 0.00 C+0 HETATM 24 O UNK 0 2.786 -4.267 2.225 0.00 0.00 O+0 HETATM 25 C UNK 0 3.998 -3.688 1.867 0.00 0.00 C+0 HETATM 26 O UNK 0 4.454 -4.049 0.611 0.00 0.00 O+0 HETATM 27 C UNK 0 5.681 -3.369 0.582 0.00 0.00 C+0 HETATM 28 C UNK 0 6.512 -3.670 -0.614 0.00 0.00 C+0 HETATM 29 N UNK 0 6.877 -5.049 -0.762 0.00 0.00 N+0 HETATM 30 C UNK 0 6.359 -3.799 1.880 0.00 0.00 C+0 HETATM 31 O UNK 0 7.103 -2.672 2.293 0.00 0.00 O+0 HETATM 32 C UNK 0 5.143 -4.012 2.772 0.00 0.00 C+0 HETATM 33 O UNK 0 5.196 -3.027 3.792 0.00 0.00 O+0 HETATM 34 C UNK 0 1.497 -3.379 3.937 0.00 0.00 C+0 HETATM 35 O UNK 0 0.584 -2.454 4.450 0.00 0.00 O+0 HETATM 36 C UNK 0 0.582 -2.847 5.798 0.00 0.00 C+0 HETATM 37 N UNK 0 -0.412 -2.140 6.534 0.00 0.00 N+0 HETATM 38 C UNK 0 -1.135 -2.703 7.524 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.077 -1.960 8.207 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.309 -0.628 7.900 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.157 0.085 8.498 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.556 -0.108 6.895 0.00 0.00 N+0 HETATM 43 C UNK 0 -0.654 -0.848 6.255 0.00 0.00 C+0 HETATM 44 O UNK 0 0.003 -0.267 5.327 0.00 0.00 O+0 HETATM 45 C UNK 0 0.355 -4.342 5.748 0.00 0.00 C+0 HETATM 46 O UNK 0 0.831 -5.023 6.838 0.00 0.00 O+0 HETATM 47 C UNK 0 1.104 -4.722 4.473 0.00 0.00 C+0 HETATM 48 O UNK 0 2.246 -5.457 4.744 0.00 0.00 O+0 HETATM 49 C UNK 0 0.301 -4.659 1.008 0.00 0.00 C+0 HETATM 50 O UNK 0 1.057 -5.630 1.260 0.00 0.00 O+0 HETATM 51 N UNK 0 -0.907 -4.949 0.321 0.00 0.00 N+0 HETATM 52 C UNK 0 -1.241 -6.378 0.392 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.872 -4.201 -0.424 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.940 -4.801 -1.783 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.661 -4.326 -2.699 0.00 0.00 O+0 HETATM 56 O UNK 0 -1.194 -5.918 -2.066 0.00 0.00 O+0 HETATM 57 O UNK 0 -4.900 1.033 -2.098 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.894 1.659 -2.923 0.00 0.00 C+0 HETATM 59 O UNK 0 -2.989 2.156 -2.263 0.00 0.00 O+0 HETATM 60 C UNK 0 -4.142 1.581 -4.351 0.00 0.00 C+0 HETATM 61 C UNK 0 -3.354 2.108 -5.418 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.159 1.732 -6.738 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.980 1.705 -5.676 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.889 1.983 -4.758 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.851 2.819 -3.836 0.00 0.00 O+0 HETATM 66 O UNK 0 0.333 1.238 -4.872 0.00 0.00 O+0 HETATM 67 C UNK 0 1.420 1.473 -4.020 0.00 0.00 C+0 HETATM 68 O UNK 0 2.536 1.934 -4.741 0.00 0.00 O+0 HETATM 69 C UNK 0 2.716 1.069 -5.803 0.00 0.00 C+0 HETATM 70 C UNK 0 3.852 1.653 -6.663 0.00 0.00 C+0 HETATM 71 C UNK 0 3.118 -0.272 -5.335 0.00 0.00 C+0 HETATM 72 O UNK 0 2.956 -1.165 -6.412 0.00 0.00 O+0 HETATM 73 C UNK 0 4.125 -1.790 -6.778 0.00 0.00 C+0 HETATM 74 C UNK 0 2.389 -0.821 -4.140 0.00 0.00 C+0 HETATM 75 O UNK 0 3.261 -1.589 -3.394 0.00 0.00 O+0 HETATM 76 C UNK 0 2.871 -2.925 -3.283 0.00 0.00 C+0 HETATM 77 C UNK 0 1.807 0.235 -3.234 0.00 0.00 C+0 HETATM 78 O UNK 0 2.690 0.615 -2.233 0.00 0.00 O+0 HETATM 79 C UNK 0 2.176 0.356 -0.952 0.00 0.00 C+0 HETATM 80 H UNK 0 0.391 6.723 2.355 0.00 0.00 H+0 HETATM 81 H UNK 0 1.214 7.413 3.824 0.00 0.00 H+0 HETATM 82 H UNK 0 1.274 8.268 2.264 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.859 8.385 4.338 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.531 9.457 2.899 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.950 6.756 2.818 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.630 7.833 1.435 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.237 8.529 3.978 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.903 9.695 2.665 0.00 0.00 H+0 HETATM 89 H UNK 0 -5.164 8.782 2.496 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.557 7.123 2.528 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.328 7.697 0.322 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.083 9.324 0.433 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.350 8.230 0.390 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.392 7.920 -1.089 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.601 5.938 -0.258 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.920 6.156 1.362 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.377 5.550 -1.242 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.591 5.766 0.341 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.812 3.877 1.300 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.716 3.392 0.014 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.766 3.816 -0.200 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.759 3.425 -1.591 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.895 1.405 -0.680 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.138 1.644 0.908 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.849 1.518 -0.369 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.734 -0.912 -0.766 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.899 -0.564 0.786 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.655 -2.411 -1.534 0.00 0.00 H+0 HETATM 109 H UNK 0 0.247 -2.139 -0.399 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.896 -0.976 0.250 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.369 -3.084 1.873 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.687 -1.991 3.049 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.229 -3.798 2.982 0.00 0.00 H+0 HETATM 114 H UNK 0 1.363 -2.990 0.542 0.00 0.00 H+0 HETATM 115 H UNK 0 2.338 -2.302 2.379 0.00 0.00 H+0 HETATM 116 H UNK 0 3.857 -2.580 1.891 0.00 0.00 H+0 HETATM 117 H UNK 0 5.434 -2.292 0.587 0.00 0.00 H+0 HETATM 118 H UNK 0 5.928 -3.384 -1.514 0.00 0.00 H+0 HETATM 119 H UNK 0 7.386 -2.984 -0.599 0.00 0.00 H+0 HETATM 120 H UNK 0 7.668 -5.265 -0.108 0.00 0.00 H+0 HETATM 121 H UNK 0 7.217 -5.224 -1.741 0.00 0.00 H+0 HETATM 122 H UNK 0 6.976 -4.693 1.771 0.00 0.00 H+0 HETATM 123 H UNK 0 6.767 -1.839 1.889 0.00 0.00 H+0 HETATM 124 H UNK 0 5.099 -5.001 3.221 0.00 0.00 H+0 HETATM 125 H UNK 0 5.144 -2.150 3.317 0.00 0.00 H+0 HETATM 126 H UNK 0 2.462 -3.123 4.485 0.00 0.00 H+0 HETATM 127 H UNK 0 1.617 -2.694 6.203 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.971 -3.743 7.779 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.680 -2.381 9.007 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.708 0.904 6.634 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.736 -4.523 5.658 0.00 0.00 H+0 HETATM 132 H UNK 0 1.503 -4.574 7.375 0.00 0.00 H+0 HETATM 133 H UNK 0 0.404 -5.297 3.882 0.00 0.00 H+0 HETATM 134 H UNK 0 2.429 -6.029 3.952 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.364 -6.694 1.464 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.225 -6.590 -0.071 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.425 -6.963 -0.107 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.867 -4.503 0.036 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.334 -5.937 -2.575 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.373 0.453 -4.596 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.225 2.012 -4.458 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.443 3.261 -5.388 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.067 2.346 -6.656 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.448 0.677 -6.580 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.521 1.926 -7.601 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.627 2.109 -6.698 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.963 0.569 -5.887 0.00 0.00 H+0 HETATM 148 H UNK 0 1.155 2.259 -3.302 0.00 0.00 H+0 HETATM 149 H UNK 0 1.829 1.063 -6.484 0.00 0.00 H+0 HETATM 150 H UNK 0 3.665 1.488 -7.735 0.00 0.00 H+0 HETATM 151 H UNK 0 3.955 2.744 -6.446 0.00 0.00 H+0 HETATM 152 H UNK 0 4.789 1.188 -6.302 0.00 0.00 H+0 HETATM 153 H UNK 0 4.217 -0.280 -5.106 0.00 0.00 H+0 HETATM 154 H UNK 0 3.969 -2.471 -7.641 0.00 0.00 H+0 HETATM 155 H UNK 0 4.514 -2.462 -5.970 0.00 0.00 H+0 HETATM 156 H UNK 0 4.926 -1.082 -7.012 0.00 0.00 H+0 HETATM 157 H UNK 0 1.568 -1.519 -4.483 0.00 0.00 H+0 HETATM 158 H UNK 0 2.790 -3.429 -4.249 0.00 0.00 H+0 HETATM 159 H UNK 0 1.844 -2.944 -2.834 0.00 0.00 H+0 HETATM 160 H UNK 0 3.605 -3.471 -2.652 0.00 0.00 H+0 HETATM 161 H UNK 0 0.899 -0.172 -2.767 0.00 0.00 H+0 HETATM 162 H UNK 0 1.218 0.905 -0.817 0.00 0.00 H+0 HETATM 163 H UNK 0 2.115 -0.727 -0.845 0.00 0.00 H+0 HETATM 164 H UNK 0 2.873 0.720 -0.169 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 85 86 CONECT 4 3 5 87 88 CONECT 5 4 6 89 90 CONECT 6 5 7 91 92 CONECT 7 6 8 93 94 CONECT 8 7 9 95 96 CONECT 9 8 10 97 98 CONECT 10 9 11 99 100 CONECT 11 10 12 101 102 CONECT 12 11 13 103 104 CONECT 13 12 14 57 105 CONECT 14 13 15 106 107 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 53 108 CONECT 19 18 20 109 110 CONECT 20 19 21 22 CONECT 21 20 111 112 113 CONECT 22 20 23 49 114 CONECT 23 22 24 34 115 CONECT 24 23 25 CONECT 25 24 26 32 116 CONECT 26 25 27 CONECT 27 26 28 30 117 CONECT 28 27 29 118 119 CONECT 29 28 120 121 CONECT 30 27 31 32 122 CONECT 31 30 123 CONECT 32 30 33 25 124 CONECT 33 32 125 CONECT 34 23 35 47 126 CONECT 35 34 36 CONECT 36 35 37 45 127 CONECT 37 36 38 43 CONECT 38 37 39 128 CONECT 39 38 40 129 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 130 CONECT 43 42 44 37 CONECT 44 43 CONECT 45 36 46 47 131 CONECT 46 45 132 CONECT 47 45 48 34 133 CONECT 48 47 134 CONECT 49 22 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 135 136 137 CONECT 53 51 54 18 138 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 139 CONECT 57 13 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 140 141 CONECT 61 60 62 63 142 CONECT 62 61 143 144 145 CONECT 63 61 64 146 147 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 77 148 CONECT 68 67 69 CONECT 69 68 70 71 149 CONECT 70 69 150 151 152 CONECT 71 69 72 74 153 CONECT 72 71 73 CONECT 73 72 154 155 156 CONECT 74 71 75 77 157 CONECT 75 74 76 CONECT 76 75 158 159 160 CONECT 77 74 78 67 161 CONECT 78 77 79 CONECT 79 78 162 163 164 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 3 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 7 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 9 CONECT 99 10 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 12 CONECT 104 12 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 18 CONECT 109 19 CONECT 110 19 CONECT 111 21 CONECT 112 21 CONECT 113 21 CONECT 114 22 CONECT 115 23 CONECT 116 25 CONECT 117 27 CONECT 118 28 CONECT 119 28 CONECT 120 29 CONECT 121 29 CONECT 122 30 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 34 CONECT 127 36 CONECT 128 38 CONECT 129 39 CONECT 130 42 CONECT 131 45 CONECT 132 46 CONECT 133 47 CONECT 134 48 CONECT 135 52 CONECT 136 52 CONECT 137 52 CONECT 138 53 CONECT 139 56 CONECT 140 60 CONECT 141 60 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 67 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 70 CONECT 153 71 CONECT 154 73 CONECT 155 73 CONECT 156 73 CONECT 157 74 CONECT 158 76 CONECT 159 76 CONECT 160 76 CONECT 161 77 CONECT 162 79 CONECT 163 79 CONECT 164 79 MASTER 0 0 0 0 0 0 0 0 164 0 336 0 END SMILES for NP0005957 ((-)-Caprazamycin C)[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])[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 NP0005957 ((-)-Caprazamycin C)InChI=1S/C52H85N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-29(74-33(59)22-27(2)23-34(60)77-51-46(72-8)45(71-7)42(70-6)28(3)73-51)24-35(61)75-31-26-55(4)37(47(66)56(5)36(31)49(67)68)43(79-50-41(65)38(62)30(25-53)76-50)44-39(63)40(64)48(78-44)57-21-20-32(58)54-52(57)69/h20-21,27-31,36-46,48,50-51,62-65H,9-19,22-26,53H2,1-8H3,(H,67,68)(H,54,58,69)/t27-,28-,29-,30+,31-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,48+,50-,51-/m0/s1 3D Structure for NP0005957 ((-)-Caprazamycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C52H85N5O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1132.2650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1131.56862 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-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]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-{[(3S)-3-methyl-5-oxo-5-{[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}pentadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](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(OC)[C@@H](OC)[C@H]1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C52H85N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-29(74-33(59)22-27(2)23-34(60)77-51-46(72-8)45(71-7)42(70-6)28(3)73-51)24-35(61)75-31-26-55(4)37(47(66)56(5)36(31)49(67)68)43(79-50-41(65)38(62)30(25-53)76-50)44-39(63)40(64)48(78-44)57-21-20-32(58)54-52(57)69/h20-21,27-31,36-46,48,50-51,62-65H,9-19,22-26,53H2,1-8H3,(H,67,68)(H,54,58,69)/t27-,28-,29-,30+,31-,36-,37-,38+,39-,40+,41+,42?,43-,44-,45+,46+,48+,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJMJNPTZWKBBLF-VTPSDOHKSA-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 | NPA015738 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438168 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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