Showing NP-Card for Neocopiamycin B (NP0001673)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-09-24 00:20:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:45:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0001673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Neocopiamycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Neocopiamycin B is found in Streptomyces hygroscopicus. It was first documented in 1999 (PMID: 10348054). Based on a literature review very few articles have been published on 3-{[(10Z,16Z)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]Tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0001673 (Neocopiamycin B)Mrv1652307012117053D 168169 0 0 0 0 999 V2000 13.4584 2.8328 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4173 1.6082 -1.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4983 1.0429 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7412 1.6567 -1.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4812 -0.1771 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8249 -0.3044 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3020 -0.1989 0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6211 -0.3394 1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1439 -0.2396 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5604 -0.0529 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 0.0582 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3965 -0.0829 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9089 0.0191 1.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2890 -1.0280 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6301 -2.4343 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.8251 0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9549 -0.8221 1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9510 -2.0652 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.4742 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -1.3622 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.8584 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.4633 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -2.9078 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -3.9202 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -4.5049 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 -5.5794 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -5.0789 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 -5.8024 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -5.9453 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1952 -5.7281 -1.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4698 -6.8323 -1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -5.6192 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8051 -6.9839 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -4.8680 -0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2136 -4.0645 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -4.0323 0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8840 -2.8424 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3749 -2.9347 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9354 -3.8134 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 -1.5978 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7100 -0.8309 1.2403 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6769 0.6782 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 1.2367 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 0.7960 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 2.0470 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9848 2.6219 -1.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6773 3.9853 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4956 5.0120 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 5.9901 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 6.0142 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9019 7.0426 -1.0843 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3539 8.0179 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 8.5525 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 8.3358 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 4.3162 -1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1951 3.6012 -0.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5102 3.7187 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.3015 -0.7445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0714 3.6785 -1.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 4.0347 -3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 4.1822 -1.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 5.5656 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 3.2202 -1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5959 3.4648 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8567 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.8175 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.9253 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2557 1.6476 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 2.9719 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4944 2.1210 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7928 1.3786 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0688 1.1694 1.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1577 1.8615 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9848 2.7623 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 3.1609 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9006 3.6224 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 1.8951 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4674 1.8695 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9623 -1.0013 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1939 0.5003 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1032 -1.2665 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0882 0.7797 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9839 -1.0416 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9230 -1.3565 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0475 0.4456 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 -0.3222 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 0.0220 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 1.0357 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.7823 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 0.6984 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -1.0516 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.0434 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.0199 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -0.9460 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -2.6546 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -3.1586 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.5495 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.1129 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.6546 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.0159 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -1.9485 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -2.1921 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -3.0006 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.4541 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -2.8759 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -4.3611 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -3.7166 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -5.2450 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -5.7587 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -6.5591 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -4.2780 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -6.6796 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -6.9963 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -5.8423 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.7987 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -7.0086 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -5.1027 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -7.7336 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -7.2755 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -7.0262 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -5.5998 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -4.4792 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -4.6861 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -3.6635 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.8990 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -2.8308 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 -3.4380 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 -4.8810 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 -3.5208 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 -3.7995 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 -1.0267 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 -1.8244 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.1649 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 -1.0536 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 1.7182 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 1.8284 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.6589 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.9620 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 4.0149 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7350 6.5631 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 7.6301 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2256 7.8164 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 4.0200 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 5.4148 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 2.5665 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 2.9559 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 5.3644 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 4.2880 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.5850 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 4.9723 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 4.2946 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 5.9578 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 6.2099 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 5.5915 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.4072 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 4.0268 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.7037 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.1527 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.4263 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.4683 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.9135 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 2.0438 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8686 3.4705 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6713 3.7074 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 2.7710 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6017 1.6756 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 0.3520 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5386 1.5289 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 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 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 47 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 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 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 45 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 67 19 1 0 0 0 0 72 42 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 4 77 1 0 0 0 0 4 78 1 0 0 0 0 5 79 1 0 0 0 0 6 80 1 0 0 0 0 6 81 1 0 0 0 0 7 82 1 0 0 0 0 7 83 1 0 0 0 0 8 84 1 0 0 0 0 8 85 1 0 0 0 0 9 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 12 90 1 0 0 0 0 12 91 1 0 0 0 0 13 92 1 0 0 0 0 13 93 1 0 0 0 0 14 94 1 6 0 0 0 15 95 1 0 0 0 0 15 96 1 0 0 0 0 15 97 1 0 0 0 0 16 98 1 0 0 0 0 16 99 1 0 0 0 0 17100 1 1 0 0 0 18101 1 0 0 0 0 18102 1 0 0 0 0 18103 1 0 0 0 0 19104 1 1 0 0 0 23105 1 0 0 0 0 24106 1 0 0 0 0 25107 1 6 0 0 0 26108 1 0 0 0 0 26109 1 0 0 0 0 26110 1 0 0 0 0 27111 1 6 0 0 0 28112 1 0 0 0 0 29113 1 0 0 0 0 29114 1 0 0 0 0 30115 1 6 0 0 0 31116 1 0 0 0 0 32117 1 1 0 0 0 33118 1 0 0 0 0 33119 1 0 0 0 0 33120 1 0 0 0 0 34121 1 6 0 0 0 35122 1 0 0 0 0 36123 1 0 0 0 0 36124 1 0 0 0 0 37125 1 0 0 0 0 37126 1 0 0 0 0 38127 1 1 0 0 0 39128 1 0 0 0 0 39129 1 0 0 0 0 39130 1 0 0 0 0 40131 1 0 0 0 0 40132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 43135 1 0 0 0 0 45136 1 6 0 0 0 46137 1 0 0 0 0 46138 1 0 0 0 0 47139 1 1 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 54142 1 0 0 0 0 55143 1 0 0 0 0 55144 1 0 0 0 0 56145 1 6 0 0 0 57146 1 0 0 0 0 58147 1 0 0 0 0 58148 1 0 0 0 0 59149 1 1 0 0 0 60150 1 0 0 0 0 61151 1 6 0 0 0 62152 1 0 0 0 0 62153 1 0 0 0 0 62154 1 0 0 0 0 63155 1 1 0 0 0 64156 1 0 0 0 0 65157 1 0 0 0 0 66158 1 0 0 0 0 67159 1 6 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 68162 1 0 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 70165 1 1 0 0 0 71166 1 0 0 0 0 72167 1 1 0 0 0 73168 1 0 0 0 0 M END 3D MOL for NP0001673 (Neocopiamycin B)RDKit 3D 168169 0 0 0 0 0 0 0 0999 V2000 13.4584 2.8328 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4173 1.6082 -1.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4983 1.0429 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7412 1.6567 -1.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4812 -0.1771 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8249 -0.3044 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3020 -0.1989 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 -0.3394 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1439 -0.2396 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5604 -0.0529 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 0.0582 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 -0.0829 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 0.0191 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -1.0280 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6301 -2.4343 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.8251 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -0.8221 1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9510 -2.0652 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.4742 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -1.3622 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.8584 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.4633 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -2.9078 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -3.9202 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -4.5049 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 -5.5794 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -5.0789 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 -5.8024 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -5.9453 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -5.7281 -1.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4698 -6.8323 -1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -5.6192 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8051 -6.9839 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -4.8680 -0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2136 -4.0645 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -4.0323 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -2.8424 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -2.9347 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9354 -3.8134 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 -1.5978 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7100 -0.8309 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6769 0.6782 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 1.2367 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 0.7960 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 2.0470 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9848 2.6219 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.9853 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4956 5.0120 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 5.9901 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 6.0142 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9019 7.0426 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 8.0179 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 8.5525 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 8.3358 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 4.3162 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 3.6012 -0.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5102 3.7187 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.3015 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 3.6785 -1.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 4.0347 -3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 4.1822 -1.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 5.5656 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 3.2202 -1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5959 3.4648 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8567 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.8175 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.9253 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2557 1.6476 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 2.9719 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4944 2.1210 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7928 1.3786 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0688 1.1694 1.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1577 1.8615 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9848 2.7623 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 3.1609 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9006 3.6224 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 1.8951 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4674 1.8695 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9623 -1.0013 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1939 0.5003 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1032 -1.2665 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0882 0.7797 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9839 -1.0416 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9230 -1.3565 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0475 0.4456 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 -0.3222 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 0.0220 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 1.0357 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.7823 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 0.6984 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -1.0516 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.0434 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.0199 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -0.9460 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -2.6546 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -3.1586 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.5495 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.1129 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.6546 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.0159 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -1.9485 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -2.1921 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -3.0006 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.4541 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -2.8759 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -4.3611 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -3.7166 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -5.2450 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -5.7587 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -6.5591 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -4.2780 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -6.6796 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -6.9963 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -5.8423 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.7987 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -7.0086 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -5.1027 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -7.7336 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -7.2755 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -7.0262 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -5.5998 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -4.4792 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -4.6861 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -3.6635 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.8990 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -2.8308 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 -3.4380 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 -4.8810 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 -3.5208 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 -3.7995 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 -1.0267 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 -1.8244 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.1649 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 -1.0536 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 1.7182 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 1.8284 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.6589 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.9620 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 4.0149 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7350 6.5631 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 7.6301 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2256 7.8164 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 4.0200 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 5.4148 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 2.5665 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 2.9559 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 5.3644 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 4.2880 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.5850 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 4.9723 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 4.2946 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 5.9578 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 6.2099 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 5.5915 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.4072 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 4.0268 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.7037 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.1527 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.4263 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.4683 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.9135 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 2.0438 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8686 3.4705 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6713 3.7074 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 2.7710 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6017 1.6756 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 0.3520 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5386 1.5289 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 47 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 45 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 67 19 1 0 72 42 1 0 1 74 1 0 1 75 1 0 1 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 6 15 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 1 18101 1 0 18102 1 0 18103 1 0 19104 1 1 23105 1 0 24106 1 0 25107 1 6 26108 1 0 26109 1 0 26110 1 0 27111 1 6 28112 1 0 29113 1 0 29114 1 0 30115 1 6 31116 1 0 32117 1 1 33118 1 0 33119 1 0 33120 1 0 34121 1 6 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 1 39128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 43135 1 0 45136 1 6 46137 1 0 46138 1 0 47139 1 1 51140 1 0 51141 1 0 54142 1 0 55143 1 0 55144 1 0 56145 1 6 57146 1 0 58147 1 0 58148 1 0 59149 1 1 60150 1 0 61151 1 6 62152 1 0 62153 1 0 62154 1 0 63155 1 1 64156 1 0 65157 1 0 66158 1 0 67159 1 6 68160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 1 71166 1 0 72167 1 1 73168 1 0 M END 3D SDF for NP0001673 (Neocopiamycin B)Mrv1652307012117053D 168169 0 0 0 0 999 V2000 13.4584 2.8328 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4173 1.6082 -1.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4983 1.0429 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7412 1.6567 -1.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4812 -0.1771 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8249 -0.3044 0.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 12.3020 -0.1989 0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6211 -0.3394 1.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1439 -0.2396 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5604 -0.0529 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 0.0582 0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3965 -0.0829 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9089 0.0191 1.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2890 -1.0280 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6301 -2.4343 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.8251 0.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9549 -0.8221 1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9510 -2.0652 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.4742 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -1.3622 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.8584 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.4633 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -2.9078 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -3.9202 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -4.5049 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 -5.5794 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -5.0789 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 -5.8024 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -5.9453 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1952 -5.7281 -1.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4698 -6.8323 -1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -5.6192 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8051 -6.9839 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -4.8680 -0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2136 -4.0645 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -4.0323 0.4343 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8840 -2.8424 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3749 -2.9347 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9354 -3.8134 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 -1.5978 -0.0109 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7100 -0.8309 1.2403 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6769 0.6782 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 1.2367 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 0.7960 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 2.0470 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9848 2.6219 -1.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6773 3.9853 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4956 5.0120 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 5.9901 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 6.0142 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9019 7.0426 -1.0843 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3539 8.0179 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 8.5525 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 8.3358 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 4.3162 -1.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1951 3.6012 -0.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5102 3.7187 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.3015 -0.7445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0714 3.6785 -1.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 4.0347 -3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 4.1822 -1.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 5.5656 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 3.2202 -1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5959 3.4648 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8567 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.8175 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.9253 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2557 1.6476 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 2.9719 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4944 2.1210 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7928 1.3786 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0688 1.1694 1.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1577 1.8615 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9848 2.7623 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 3.1609 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9006 3.6224 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 1.8951 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4674 1.8695 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9623 -1.0013 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1939 0.5003 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1032 -1.2665 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0882 0.7797 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9839 -1.0416 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9230 -1.3565 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0475 0.4456 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 -0.3222 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 0.0220 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 1.0357 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.7823 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 0.6984 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -1.0516 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.0434 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.0199 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -0.9460 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -2.6546 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -3.1586 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.5495 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.1129 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.6546 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.0159 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -1.9485 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -2.1921 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -3.0006 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.4541 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -2.8759 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -4.3611 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -3.7166 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -5.2450 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -5.7587 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -6.5591 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -4.2780 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -6.6796 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -6.9963 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -5.8423 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.7987 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -7.0086 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -5.1027 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -7.7336 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -7.2755 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -7.0262 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -5.5998 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -4.4792 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -4.6861 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -3.6635 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.8990 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -2.8308 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 -3.4380 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 -4.8810 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 -3.5208 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 -3.7995 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 -1.0267 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 -1.8244 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.1649 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 -1.0536 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 1.7182 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 1.8284 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.6589 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.9620 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 4.0149 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7350 6.5631 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 7.6301 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2256 7.8164 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 4.0200 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 5.4148 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 2.5665 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 2.9559 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 5.3644 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 4.2880 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.5850 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 4.9723 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 4.2946 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 5.9578 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 6.2099 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 5.5915 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.4072 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 4.0268 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.7037 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.1527 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.4263 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.4683 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.9135 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 2.0438 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8686 3.4705 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6713 3.7074 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 2.7710 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6017 1.6756 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 0.3520 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5386 1.5289 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 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 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 47 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 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 63 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 45 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 67 19 1 0 0 0 0 72 42 1 0 0 0 0 1 74 1 0 0 0 0 1 75 1 0 0 0 0 1 76 1 0 0 0 0 4 77 1 0 0 0 0 4 78 1 0 0 0 0 5 79 1 0 0 0 0 6 80 1 0 0 0 0 6 81 1 0 0 0 0 7 82 1 0 0 0 0 7 83 1 0 0 0 0 8 84 1 0 0 0 0 8 85 1 0 0 0 0 9 86 1 0 0 0 0 10 87 1 0 0 0 0 11 88 1 0 0 0 0 11 89 1 0 0 0 0 12 90 1 0 0 0 0 12 91 1 0 0 0 0 13 92 1 0 0 0 0 13 93 1 0 0 0 0 14 94 1 6 0 0 0 15 95 1 0 0 0 0 15 96 1 0 0 0 0 15 97 1 0 0 0 0 16 98 1 0 0 0 0 16 99 1 0 0 0 0 17100 1 1 0 0 0 18101 1 0 0 0 0 18102 1 0 0 0 0 18103 1 0 0 0 0 19104 1 1 0 0 0 23105 1 0 0 0 0 24106 1 0 0 0 0 25107 1 6 0 0 0 26108 1 0 0 0 0 26109 1 0 0 0 0 26110 1 0 0 0 0 27111 1 6 0 0 0 28112 1 0 0 0 0 29113 1 0 0 0 0 29114 1 0 0 0 0 30115 1 6 0 0 0 31116 1 0 0 0 0 32117 1 1 0 0 0 33118 1 0 0 0 0 33119 1 0 0 0 0 33120 1 0 0 0 0 34121 1 6 0 0 0 35122 1 0 0 0 0 36123 1 0 0 0 0 36124 1 0 0 0 0 37125 1 0 0 0 0 37126 1 0 0 0 0 38127 1 1 0 0 0 39128 1 0 0 0 0 39129 1 0 0 0 0 39130 1 0 0 0 0 40131 1 0 0 0 0 40132 1 0 0 0 0 41133 1 0 0 0 0 41134 1 0 0 0 0 43135 1 0 0 0 0 45136 1 6 0 0 0 46137 1 0 0 0 0 46138 1 0 0 0 0 47139 1 1 0 0 0 51140 1 0 0 0 0 51141 1 0 0 0 0 54142 1 0 0 0 0 55143 1 0 0 0 0 55144 1 0 0 0 0 56145 1 6 0 0 0 57146 1 0 0 0 0 58147 1 0 0 0 0 58148 1 0 0 0 0 59149 1 1 0 0 0 60150 1 0 0 0 0 61151 1 6 0 0 0 62152 1 0 0 0 0 62153 1 0 0 0 0 62154 1 0 0 0 0 63155 1 1 0 0 0 64156 1 0 0 0 0 65157 1 0 0 0 0 66158 1 0 0 0 0 67159 1 6 0 0 0 68160 1 0 0 0 0 68161 1 0 0 0 0 68162 1 0 0 0 0 69163 1 0 0 0 0 69164 1 0 0 0 0 70165 1 1 0 0 0 71166 1 0 0 0 0 72167 1 1 0 0 0 73168 1 0 0 0 0 M END > <DATABASE_ID> NP0001673 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)/b10-9+,20-17-,21-18-/t32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,51+,52-,54+/m0/s1 > <INCHI_KEY> DJTUBZQCOXOGEQ-NJEQGCGJSA-N > <FORMULA> C54H95N3O16 > <MOLECULAR_WEIGHT> 1042.359 > <EXACT_MASS> 1041.671233991 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 168 > <JCHEM_AVERAGE_POLARIZABILITY> 117.8162866846591 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 12 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-{[(1S,3R,5R,7R,8R,9R,10Z,12R,13S,16Z,18R,19S,21R,22R,23R,26S,29R,30S,31R)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(2S,4R,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid > <ALOGPS_LOGP> 2.30 > <JCHEM_LOGP> 2.0221008300324512 > <ALOGPS_LOGS> -4.73 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.986843260023749 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.209322487398999 > <JCHEM_PKA_STRONGEST_BASIC> 12.034915712325297 > <JCHEM_POLAR_SURFACE_AREA> 331.61 > <JCHEM_REFRACTIVITY> 279.1933000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.94e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-{[(1S,3R,5R,7R,8R,9R,10Z,12R,13S,16Z,18R,19S,21R,22R,23R,26S,29R,30S,31R)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(2S,4R,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0001673 (Neocopiamycin B)RDKit 3D 168169 0 0 0 0 0 0 0 0999 V2000 13.4584 2.8328 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4173 1.6082 -1.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4983 1.0429 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7412 1.6567 -1.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4812 -0.1771 -0.6923 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8249 -0.3044 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3020 -0.1989 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6211 -0.3394 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1439 -0.2396 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5604 -0.0529 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0917 0.0582 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3965 -0.0829 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 0.0191 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -1.0280 0.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6301 -2.4343 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -0.8251 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 -0.8221 1.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9510 -2.0652 2.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -0.4742 1.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9762 -1.3622 0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 -1.8584 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.4633 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -2.9078 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -3.9202 1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -4.5049 0.4407 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8637 -5.5794 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -5.0789 -0.7509 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 -5.8024 -1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -5.9453 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -5.7281 -1.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4698 -6.8323 -1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -5.6192 -0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8051 -6.9839 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 -4.8680 -0.6532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2136 -4.0645 -1.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -4.0323 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -2.8424 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3749 -2.9347 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9354 -3.8134 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 -1.5978 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7100 -0.8309 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6769 0.6782 0.9389 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8456 1.2367 1.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 0.7960 -0.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3125 2.0470 -0.9270 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9848 2.6219 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6773 3.9853 -0.7731 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4956 5.0120 -1.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0291 5.9901 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 6.0142 0.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9019 7.0426 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 8.0179 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 8.5525 0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6958 8.3358 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2666 4.3162 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 3.6012 -0.5261 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5102 3.7187 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.3015 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 3.6785 -1.8658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6334 4.0347 -3.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 4.1822 -1.8083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4339 5.5656 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 3.2202 -1.1619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5959 3.4648 -1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 1.8567 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 0.8175 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.9253 0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2557 1.6476 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2602 2.9719 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4944 2.1210 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7928 1.3786 -1.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0688 1.1694 1.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1577 1.8615 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9848 2.7623 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4036 3.1609 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9006 3.6224 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8910 1.8951 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4674 1.8695 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9623 -1.0013 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1939 0.5003 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1032 -1.2665 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0882 0.7797 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9839 -1.0416 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9230 -1.3565 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0475 0.4456 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 -0.3222 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 0.0220 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8797 1.0357 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8000 -0.7823 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8176 0.6984 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7436 -1.0516 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.0434 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 1.0199 1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -0.9460 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7088 -2.6546 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -3.1586 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.5495 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 0.1129 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 -1.6546 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.0159 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -1.9485 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -2.1921 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -3.0006 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.4541 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -2.8759 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 -4.3611 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 -3.7166 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -5.2450 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -5.7587 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -6.5591 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -4.2780 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -6.6796 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -6.9963 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -5.8423 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -4.7987 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -7.0086 -1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -5.1027 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -7.7336 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 -7.2755 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -7.0262 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 -5.5998 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -4.4792 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -4.6861 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 -3.6635 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5172 -1.8990 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -2.8308 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6300 -3.4380 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9819 -4.8810 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 -3.5208 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 -3.7995 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 -1.0267 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1707 -1.8244 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 -1.1649 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 -1.0536 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 1.7182 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8263 1.8284 -1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8041 2.6589 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.9620 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 4.0149 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7350 6.5631 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 7.6301 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2256 7.8164 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 4.0200 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 5.4148 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 2.5665 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 2.9559 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 5.3644 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 4.2880 0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 2.5850 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 4.9723 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 4.2946 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 5.9578 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 6.2099 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2522 5.5915 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.4072 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1086 4.0268 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 1.7037 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 -0.1527 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.4263 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 2.4683 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 0.9135 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 2.0438 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8686 3.4705 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6713 3.7074 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 2.7710 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6017 1.6756 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8261 0.3520 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5386 1.5289 3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 47 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 2 0 66 67 1 0 67 68 1 0 45 69 1 0 69 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 67 19 1 0 72 42 1 0 1 74 1 0 1 75 1 0 1 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 6 15 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 1 18101 1 0 18102 1 0 18103 1 0 19104 1 1 23105 1 0 24106 1 0 25107 1 6 26108 1 0 26109 1 0 26110 1 0 27111 1 6 28112 1 0 29113 1 0 29114 1 0 30115 1 6 31116 1 0 32117 1 1 33118 1 0 33119 1 0 33120 1 0 34121 1 6 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 1 39128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 43135 1 0 45136 1 6 46137 1 0 46138 1 0 47139 1 1 51140 1 0 51141 1 0 54142 1 0 55143 1 0 55144 1 0 56145 1 6 57146 1 0 58147 1 0 58148 1 0 59149 1 1 60150 1 0 61151 1 6 62152 1 0 62153 1 0 62154 1 0 63155 1 1 64156 1 0 65157 1 0 66158 1 0 67159 1 6 68160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 1 71166 1 0 72167 1 1 73168 1 0 M END PDB for NP0001673 (Neocopiamycin B)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 13.458 2.833 -2.539 0.00 0.00 C+0 HETATM 2 N UNK 0 13.417 1.608 -1.812 0.00 0.00 N+0 HETATM 3 C UNK 0 14.498 1.043 -1.417 0.00 0.00 C+0 HETATM 4 N UNK 0 15.741 1.657 -1.717 0.00 0.00 N+0 HETATM 5 N UNK 0 14.481 -0.177 -0.692 0.00 0.00 N+0 HETATM 6 C UNK 0 13.825 -0.304 0.583 0.00 0.00 C+0 HETATM 7 C UNK 0 12.302 -0.199 0.421 0.00 0.00 C+0 HETATM 8 C UNK 0 11.621 -0.339 1.763 0.00 0.00 C+0 HETATM 9 C UNK 0 10.144 -0.240 1.652 0.00 0.00 C+0 HETATM 10 C UNK 0 9.560 -0.053 0.489 0.00 0.00 C+0 HETATM 11 C UNK 0 8.092 0.058 0.293 0.00 0.00 C+0 HETATM 12 C UNK 0 7.396 -0.083 1.618 0.00 0.00 C+0 HETATM 13 C UNK 0 5.909 0.019 1.564 0.00 0.00 C+0 HETATM 14 C UNK 0 5.289 -1.028 0.684 0.00 0.00 C+0 HETATM 15 C UNK 0 5.630 -2.434 1.172 0.00 0.00 C+0 HETATM 16 C UNK 0 3.833 -0.825 0.454 0.00 0.00 C+0 HETATM 17 C UNK 0 2.955 -0.822 1.644 0.00 0.00 C+0 HETATM 18 C UNK 0 2.951 -2.065 2.474 0.00 0.00 C+0 HETATM 19 C UNK 0 1.529 -0.474 1.225 0.00 0.00 C+0 HETATM 20 O UNK 0 0.976 -1.362 0.301 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.290 -1.858 0.216 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.175 -1.463 -0.643 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.725 -2.908 1.134 0.00 0.00 C+0 HETATM 24 C UNK 0 0.070 -3.920 1.435 0.00 0.00 C+0 HETATM 25 C UNK 0 0.986 -4.505 0.441 0.00 0.00 C+0 HETATM 26 C UNK 0 1.864 -5.579 1.015 0.00 0.00 C+0 HETATM 27 C UNK 0 0.211 -5.079 -0.751 0.00 0.00 C+0 HETATM 28 O UNK 0 1.098 -5.802 -1.536 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.936 -5.945 -0.280 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.195 -5.728 -1.087 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.470 -6.832 -1.882 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.346 -5.619 -0.097 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.805 -6.984 0.315 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.525 -4.868 -0.653 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.214 -4.064 -1.746 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.170 -4.032 0.434 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.884 -2.842 -0.187 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.375 -2.935 0.002 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.935 -3.813 -1.109 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.066 -1.598 -0.011 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.710 -0.831 1.240 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.677 0.678 0.939 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.846 1.237 1.900 0.00 0.00 O+0 HETATM 44 O UNK 0 -7.211 0.796 -0.335 0.00 0.00 O+0 HETATM 45 C UNK 0 -7.313 2.047 -0.927 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.985 2.622 -1.276 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.677 3.985 -0.773 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.496 5.012 -1.293 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.029 5.990 -0.470 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.803 6.014 0.765 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.902 7.043 -1.084 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.354 8.018 -0.084 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.510 8.553 0.677 0.00 0.00 O+0 HETATM 54 O UNK 0 -9.696 8.336 0.012 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.267 4.316 -1.321 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.195 3.601 -0.526 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.510 3.719 0.845 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.880 4.301 -0.745 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.071 3.679 -1.866 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.633 4.035 -3.098 0.00 0.00 O+0 HETATM 61 C UNK 0 0.332 4.182 -1.808 0.00 0.00 C+0 HETATM 62 C UNK 0 0.434 5.566 -1.207 0.00 0.00 C+0 HETATM 63 C UNK 0 1.308 3.220 -1.162 0.00 0.00 C+0 HETATM 64 O UNK 0 2.596 3.465 -1.722 0.00 0.00 O+0 HETATM 65 C UNK 0 0.954 1.857 -1.576 0.00 0.00 C+0 HETATM 66 C UNK 0 1.182 0.818 -0.798 0.00 0.00 C+0 HETATM 67 C UNK 0 1.425 0.925 0.660 0.00 0.00 C+0 HETATM 68 C UNK 0 0.256 1.648 1.293 0.00 0.00 C+0 HETATM 69 C UNK 0 -8.260 2.972 -0.222 0.00 0.00 C+0 HETATM 70 C UNK 0 -9.494 2.121 0.119 0.00 0.00 C+0 HETATM 71 O UNK 0 -9.793 1.379 -1.012 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.069 1.169 1.189 0.00 0.00 C+0 HETATM 73 O UNK 0 -9.158 1.861 2.420 0.00 0.00 O+0 HETATM 74 H UNK 0 13.985 2.762 -3.521 0.00 0.00 H+0 HETATM 75 H UNK 0 12.404 3.161 -2.750 0.00 0.00 H+0 HETATM 76 H UNK 0 13.901 3.622 -1.908 0.00 0.00 H+0 HETATM 77 H UNK 0 15.891 1.895 -2.724 0.00 0.00 H+0 HETATM 78 H UNK 0 16.467 1.869 -1.022 0.00 0.00 H+0 HETATM 79 H UNK 0 14.962 -1.001 -1.105 0.00 0.00 H+0 HETATM 80 H UNK 0 14.194 0.500 1.285 0.00 0.00 H+0 HETATM 81 H UNK 0 14.103 -1.266 1.050 0.00 0.00 H+0 HETATM 82 H UNK 0 12.088 0.780 -0.051 0.00 0.00 H+0 HETATM 83 H UNK 0 11.984 -1.042 -0.213 0.00 0.00 H+0 HETATM 84 H UNK 0 11.923 -1.357 2.156 0.00 0.00 H+0 HETATM 85 H UNK 0 12.047 0.446 2.435 0.00 0.00 H+0 HETATM 86 H UNK 0 9.547 -0.322 2.542 0.00 0.00 H+0 HETATM 87 H UNK 0 10.229 0.022 -0.383 0.00 0.00 H+0 HETATM 88 H UNK 0 7.880 1.036 -0.205 0.00 0.00 H+0 HETATM 89 H UNK 0 7.800 -0.782 -0.396 0.00 0.00 H+0 HETATM 90 H UNK 0 7.818 0.698 2.300 0.00 0.00 H+0 HETATM 91 H UNK 0 7.744 -1.052 2.044 0.00 0.00 H+0 HETATM 92 H UNK 0 5.508 0.043 2.576 0.00 0.00 H+0 HETATM 93 H UNK 0 5.666 1.020 1.100 0.00 0.00 H+0 HETATM 94 H UNK 0 5.780 -0.946 -0.317 0.00 0.00 H+0 HETATM 95 H UNK 0 6.709 -2.655 0.887 0.00 0.00 H+0 HETATM 96 H UNK 0 5.059 -3.159 0.556 0.00 0.00 H+0 HETATM 97 H UNK 0 5.527 -2.550 2.255 0.00 0.00 H+0 HETATM 98 H UNK 0 3.638 0.113 -0.109 0.00 0.00 H+0 HETATM 99 H UNK 0 3.489 -1.655 -0.214 0.00 0.00 H+0 HETATM 100 H UNK 0 3.231 0.016 2.354 0.00 0.00 H+0 HETATM 101 H UNK 0 3.537 -1.948 3.423 0.00 0.00 H+0 HETATM 102 H UNK 0 1.891 -2.192 2.862 0.00 0.00 H+0 HETATM 103 H UNK 0 3.151 -3.001 1.942 0.00 0.00 H+0 HETATM 104 H UNK 0 0.924 -0.454 2.189 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.729 -2.876 1.593 0.00 0.00 H+0 HETATM 106 H UNK 0 0.066 -4.361 2.438 0.00 0.00 H+0 HETATM 107 H UNK 0 1.644 -3.717 0.025 0.00 0.00 H+0 HETATM 108 H UNK 0 2.306 -5.245 1.962 0.00 0.00 H+0 HETATM 109 H UNK 0 2.704 -5.759 0.317 0.00 0.00 H+0 HETATM 110 H UNK 0 1.343 -6.559 1.092 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.211 -4.278 -1.388 0.00 0.00 H+0 HETATM 112 H UNK 0 0.665 -6.680 -1.731 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.618 -6.996 -0.432 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.118 -5.842 0.806 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.109 -4.799 -1.691 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.432 -7.009 -1.968 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.954 -5.103 0.827 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.040 -7.734 0.080 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.727 -7.276 -0.258 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.093 -7.026 1.390 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.286 -5.600 -0.982 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.475 -4.479 -2.615 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.843 -4.686 1.008 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.391 -3.664 1.161 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.517 -1.899 0.222 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.692 -2.831 -1.294 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.630 -3.438 0.968 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.982 -4.881 -0.766 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.953 -3.521 -1.406 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.271 -3.800 -1.998 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.827 -1.027 -0.931 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.171 -1.824 -0.054 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.776 -1.165 1.689 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.518 -1.054 1.981 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.072 1.718 1.546 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.826 1.828 -1.914 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.804 2.659 -2.394 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.130 1.962 -0.922 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.547 4.015 0.316 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.735 6.563 -1.620 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.283 7.630 -1.823 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.226 7.816 0.727 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.239 4.020 -2.390 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.173 5.415 -1.263 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.139 2.567 -0.860 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.098 2.956 1.305 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.081 5.364 -0.999 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.314 4.288 0.187 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.105 2.585 -1.687 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.980 4.972 -3.025 0.00 0.00 H+0 HETATM 151 H UNK 0 0.700 4.295 -2.871 0.00 0.00 H+0 HETATM 152 H UNK 0 1.439 5.958 -1.448 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.290 6.210 -1.765 0.00 0.00 H+0 HETATM 154 H UNK 0 0.252 5.591 -0.125 0.00 0.00 H+0 HETATM 155 H UNK 0 1.359 3.407 -0.089 0.00 0.00 H+0 HETATM 156 H UNK 0 3.109 4.027 -1.084 0.00 0.00 H+0 HETATM 157 H UNK 0 0.504 1.704 -2.536 0.00 0.00 H+0 HETATM 158 H UNK 0 1.188 -0.153 -1.275 0.00 0.00 H+0 HETATM 159 H UNK 0 2.390 1.426 0.889 0.00 0.00 H+0 HETATM 160 H UNK 0 0.565 2.468 1.958 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.270 0.914 1.975 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.464 2.044 0.554 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.869 3.470 0.662 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.671 3.707 -0.977 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.338 2.771 0.432 0.00 0.00 H+0 HETATM 166 H UNK 0 -10.602 1.676 -1.478 0.00 0.00 H+0 HETATM 167 H UNK 0 -9.826 0.352 1.283 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.539 1.529 3.088 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 77 78 CONECT 5 3 6 79 CONECT 6 5 7 80 81 CONECT 7 6 8 82 83 CONECT 8 7 9 84 85 CONECT 9 8 10 86 CONECT 10 9 11 87 CONECT 11 10 12 88 89 CONECT 12 11 13 90 91 CONECT 13 12 14 92 93 CONECT 14 13 15 16 94 CONECT 15 14 95 96 97 CONECT 16 14 17 98 99 CONECT 17 16 18 19 100 CONECT 18 17 101 102 103 CONECT 19 17 20 67 104 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 105 CONECT 24 23 25 106 CONECT 25 24 26 27 107 CONECT 26 25 108 109 110 CONECT 27 25 28 29 111 CONECT 28 27 112 CONECT 29 27 30 113 114 CONECT 30 29 31 32 115 CONECT 31 30 116 CONECT 32 30 33 34 117 CONECT 33 32 118 119 120 CONECT 34 32 35 36 121 CONECT 35 34 122 CONECT 36 34 37 123 124 CONECT 37 36 38 125 126 CONECT 38 37 39 40 127 CONECT 39 38 128 129 130 CONECT 40 38 41 131 132 CONECT 41 40 42 133 134 CONECT 42 41 43 44 72 CONECT 43 42 135 CONECT 44 42 45 CONECT 45 44 46 69 136 CONECT 46 45 47 137 138 CONECT 47 46 48 55 139 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 140 141 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 142 CONECT 55 47 56 143 144 CONECT 56 55 57 58 145 CONECT 57 56 146 CONECT 58 56 59 147 148 CONECT 59 58 60 61 149 CONECT 60 59 150 CONECT 61 59 62 63 151 CONECT 62 61 152 153 154 CONECT 63 61 64 65 155 CONECT 64 63 156 CONECT 65 63 66 157 CONECT 66 65 67 158 CONECT 67 66 68 19 159 CONECT 68 67 160 161 162 CONECT 69 45 70 163 164 CONECT 70 69 71 72 165 CONECT 71 70 166 CONECT 72 70 73 42 167 CONECT 73 72 168 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 4 CONECT 78 4 CONECT 79 5 CONECT 80 6 CONECT 81 6 CONECT 82 7 CONECT 83 7 CONECT 84 8 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 11 CONECT 89 11 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 14 CONECT 95 15 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 18 CONECT 104 19 CONECT 105 23 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 26 CONECT 110 26 CONECT 111 27 CONECT 112 28 CONECT 113 29 CONECT 114 29 CONECT 115 30 CONECT 116 31 CONECT 117 32 CONECT 118 33 CONECT 119 33 CONECT 120 33 CONECT 121 34 CONECT 122 35 CONECT 123 36 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 38 CONECT 128 39 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 41 CONECT 134 41 CONECT 135 43 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 47 CONECT 140 51 CONECT 141 51 CONECT 142 54 CONECT 143 55 CONECT 144 55 CONECT 145 56 CONECT 146 57 CONECT 147 58 CONECT 148 58 CONECT 149 59 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 62 CONECT 155 63 CONECT 156 64 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 68 CONECT 161 68 CONECT 162 68 CONECT 163 69 CONECT 164 69 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 73 MASTER 0 0 0 0 0 0 0 0 168 0 338 0 END SMILES for NP0001673 (Neocopiamycin B)[H]OC(=O)C([H])([H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])[H])[C@@]([H])(\C([H])=C([H])/[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H] INCHI for NP0001673 (Neocopiamycin B)InChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)/b10-9+,20-17-,21-18-/t32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42+,43+,44-,45+,46+,47+,51+,52-,54+/m0/s1 3D Structure for NP0001673 (Neocopiamycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C54H95N3O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1042.3590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1041.67123 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(1S,3R,5R,7R,8R,9R,10Z,12R,13S,16Z,18R,19S,21R,22R,23R,26S,29R,30S,31R)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(2S,4R,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(1S,3R,5R,7R,8R,9R,10Z,12R,13S,16Z,18R,19S,21R,22R,23R,26S,29R,30S,31R)-5,7,9,19,21,23,29,30,31-nonahydroxy-8,12,18,22,26-pentamethyl-13-[(2S,4R,8E)-4-methyl-12-[(E)-N''-methylcarbamimidamido]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN=C(N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)\C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)CCC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C=C/C1C)OC(=O)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H95N3O16/c1-32-16-19-42(59)38(7)46(63)30-44(61)34(3)18-21-49(67)72-51(36(5)25-33(2)15-13-11-9-10-12-14-24-57-53(55)56-8)35(4)17-20-43(60)37(6)45(62)27-39(58)26-40(71-50(68)31-48(65)66)28-41-29-47(64)52(69)54(70,73-41)23-22-32/h9-10,17-18,20-21,32-47,51-52,58-64,69-70H,11-16,19,22-31H2,1-8H3,(H,65,66)(H3,55,56,57)/b10-9+,20-17-,21-18- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DJTUBZQCOXOGEQ-NJEQGCGJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA018480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444392 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 100986327 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|