Showing NP-Card for Fuscopeptin A (NP0023058)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:11:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:40:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023058 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Fuscopeptin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Fuscopeptin A is found in Pseudomonas fuscovaginae. It was first documented in 1996 (PMID: 8601458). Based on a literature review very few articles have been published on N-[(2E)-1-[2-({1-[(1-{[1-({1-[(1-{[1-({[(1-{[1-({1-[(1-{[(1Z)-1-{[6,9-bis(1-aminoethyl)-3-benzyl-5,8,11,14-tetrahydroxy-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023058 (Fuscopeptin A)Mrv1652307042108133D 268270 0 0 0 0 999 V2000 -9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.7048 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9183 -1.9234 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1054 0.7902 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3332 1.2788 -4.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2531 1.4584 -2.8324 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7695 -0.7208 2.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8904 0.0168 4.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3649 0.2465 4.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5968 0.1355 6.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0579 0.0943 6.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3513 0.8844 2.9310 N 0 0 2 0 0 0 0 0 0 0 0 0 -20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 -20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8509 -3.9231 0.2318 N 0 0 1 0 0 0 0 0 0 0 0 0 -17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.1767 2.1961 -0.8398 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 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13.9829 -0.3294 -2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5911 -1.3773 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2005 -0.2295 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7443 -1.1755 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3803 0.2968 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7089 1.7218 -2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1498 2.2600 -4.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7025 0.4795 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5683 2.1754 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1258 2.0499 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4203 -0.3330 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1042 0.2780 -4.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7910 0.1139 -4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1947 1.6272 -3.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9163 -1.7386 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8082 -0.2629 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7437 -1.7384 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8103 1.2098 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2713 -1.1268 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 21.6219 -1.0723 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2047 0.6119 4.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7443 1.2005 4.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8874 -0.6465 4.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 23.2271 1.1510 6.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 23.0483 -0.6640 6.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5333 1.0567 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 25.5111 -0.7204 5.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0236 -1.0276 7.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 24.3957 -0.3304 8.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 25.9057 0.7667 8.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -2.2977 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -3.2776 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -1.5280 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 -2.4108 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -1.9754 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -3.1645 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3003 -3.4237 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9755 -0.2980 -3.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 -1.8816 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 -0.1477 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0328 -0.4793 -4.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4569 0.7414 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 1.3593 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6013 1.4570 -2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6383 -0.2579 4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5639 0.8790 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8622 -0.4104 4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0447 1.4129 4.3490 H 0 0 0 0 0 0 0 0 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2 0 107109 1 0 109110 1 0 110111 1 0 111112 1 0 111113 1 0 110114 1 0 114115 2 0 114116 1 0 116117 1 0 117118 1 0 118119 1 0 119120 2 0 120121 1 0 121122 2 0 122123 1 0 123124 2 0 117125 1 0 125126 2 0 125127 1 0 127128 1 0 128129 1 0 65 61 1 0 128 94 1 0 124119 1 0 1130 1 0 1131 1 0 1132 1 0 2133 1 0 4134 1 0 7135 1 1 8136 1 0 11137 1 6 12138 1 0 12139 1 0 12140 1 0 13141 1 0 16142 1 6 17143 1 0 20144 1 6 21145 1 0 21146 1 0 21147 1 0 22148 1 0 25149 1 0 25150 1 0 26151 1 0 29152 1 6 30153 1 0 33154 1 1 34155 1 0 34156 1 0 34157 1 0 35158 1 0 38159 1 1 39160 1 0 39161 1 0 39162 1 0 40163 1 0 43164 1 6 44165 1 0 44166 1 0 44167 1 0 45168 1 0 48169 1 1 49170 1 0 49171 1 0 49172 1 0 50173 1 0 53174 1 1 54175 1 0 54176 1 0 55177 1 1 56178 1 0 56179 1 0 56180 1 0 57181 1 0 57182 1 0 57183 1 0 58184 1 0 61185 1 6 62186 1 0 62187 1 0 63188 1 0 63189 1 0 64190 1 0 64191 1 0 69192 1 0 70193 1 0 70194 1 0 70195 1 0 71196 1 0 74197 1 0 74198 1 0 75199 1 1 76200 1 0 77201 1 0 77202 1 0 78203 1 0 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0 0 0 0 0 0 0 0 -10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.7048 -1.3014 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9183 -1.9234 -0.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1054 0.7902 -3.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3332 1.2788 -4.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 20.2531 1.4584 -2.8324 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7695 -0.7208 2.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8904 0.0168 4.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3649 0.2465 4.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 23.5968 0.1355 6.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0579 0.0943 6.4749 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 0.9316 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63188 1 0 0 0 0 63189 1 0 0 0 0 64190 1 0 0 0 0 64191 1 0 0 0 0 69192 1 0 0 0 0 70193 1 0 0 0 0 70194 1 0 0 0 0 70195 1 0 0 0 0 71196 1 0 0 0 0 74197 1 0 0 0 0 74198 1 0 0 0 0 75199 1 1 0 0 0 76200 1 0 0 0 0 77201 1 0 0 0 0 77202 1 0 0 0 0 78203 1 0 0 0 0 78204 1 0 0 0 0 79205 1 0 0 0 0 79206 1 0 0 0 0 80207 1 0 0 0 0 80208 1 0 0 0 0 81209 1 0 0 0 0 81210 1 0 0 0 0 81211 1 0 0 0 0 82212 1 6 0 0 0 83213 1 0 0 0 0 83214 1 0 0 0 0 83215 1 0 0 0 0 84216 1 0 0 0 0 84217 1 0 0 0 0 84218 1 0 0 0 0 85219 1 6 0 0 0 86220 1 0 0 0 0 86221 1 0 0 0 0 86222 1 0 0 0 0 87223 1 0 0 0 0 87224 1 0 0 0 0 87225 1 0 0 0 0 88226 1 6 0 0 0 89227 1 0 0 0 0 89228 1 0 0 0 0 89229 1 0 0 0 0 90230 1 0 0 0 0 90231 1 0 0 0 0 90232 1 0 0 0 0 93233 1 0 0 0 0 94234 1 1 0 0 0 97235 1 0 0 0 0 98236 1 1 0 0 0 99237 1 0 0 0 0 99238 1 0 0 0 0 99239 1 0 0 0 0 102240 1 0 0 0 0 103241 1 6 0 0 0 104242 1 1 0 0 0 105243 1 0 0 0 0 105244 1 0 0 0 0 105245 1 0 0 0 0 106246 1 0 0 0 0 106247 1 0 0 0 0 109248 1 0 0 0 0 110249 1 6 0 0 0 111250 1 1 0 0 0 112251 1 0 0 0 0 112252 1 0 0 0 0 112253 1 0 0 0 0 113254 1 0 0 0 0 113255 1 0 0 0 0 116256 1 0 0 0 0 117257 1 6 0 0 0 118258 1 0 0 0 0 118259 1 0 0 0 0 120260 1 0 0 0 0 121261 1 0 0 0 0 122262 1 0 0 0 0 123263 1 0 0 0 0 124264 1 0 0 0 0 128265 1 6 0 0 0 129266 1 0 0 0 0 129267 1 0 0 0 0 129268 1 0 0 0 0 M END > <DATABASE_ID> NP0023058 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+/t44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,55+,58-,59+,60-,63+,64-,65-,66-,67-,68+/m1/s1 > <INCHI_KEY> QPBOSUOSUAJYJU-WFMFZIQZSA-N > <FORMULA> C86H139N21O22 > <MOLECULAR_WEIGHT> 1819.183 > <EXACT_MASS> 1818.0403552 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_ATOM_COUNT> 268 > <JCHEM_AVERAGE_POLARIZABILITY> 197.21239221441465 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 21 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide > <JCHEM_LOGP> -4.203202310666671 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 10.838847164514975 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.354564641296795 > <JCHEM_PKA_STRONGEST_BASIC> 8.619074846923489 > <JCHEM_POLAR_SURFACE_AREA> 642.6799999999998 > <JCHEM_REFRACTIVITY> 468.81159999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 43 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023058 (Fuscopeptin A)RDKit 3D 268270 0 0 0 0 0 0 0 0999 V2000 -9.9866 -2.2792 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4015 -2.1119 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6288 -1.6958 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9401 -1.2582 1.8561 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5551 0.1072 1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7903 0.7169 0.7935 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9849 0.8826 3.0137 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5809 1.2715 2.6305 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 0.1663 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 -0.9955 2.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5867 -0.3145 1.8845 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9437 -1.1661 3.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9525 -1.2982 0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -1.3120 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -0.0166 -0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -1.3585 -1.8224 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6802 -1.3422 -1.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -0.7626 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 0.1014 -3.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -1.1297 -1.6896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3924 -1.8394 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -0.0290 -1.5084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.5394 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.5094 -3.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.7048 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 1.5386 -2.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 0.4250 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 0.0296 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.4692 -1.6915 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2320 -0.2982 -0.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.8375 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.5586 -1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 1.6133 0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4218 0.7725 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7782 2.1435 -0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 1.2138 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 0.0178 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7096 1.6827 -2.8816 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6928 1.8487 -4.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7939 0.9966 -3.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9532 1.7101 -3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 2.8639 -2.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1982 1.5385 -4.2709 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5480 0.2054 -4.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 2.1506 -3.3635 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0228 1.5112 -1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1350 0.7731 -1.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9732 1.9342 -0.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1998 2.5903 -1.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5724 0.6481 -0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8915 0.5835 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6419 1.6066 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6595 -0.7467 -0.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9183 -1.9234 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5705 -2.1995 -1.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7369 -2.3754 -2.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5678 -1.3203 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7108 -0.4939 -1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0569 -0.4263 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7234 -0.6247 0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8001 -0.1463 -2.2806 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1054 0.7902 -3.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3332 1.2788 -4.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2531 1.4584 -2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1956 0.2036 -2.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1027 -0.7289 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6716 -1.6912 -0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5615 -0.6986 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2850 -0.1569 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0548 0.5440 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1445 -1.1258 -0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4929 -0.5176 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5196 0.3104 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7695 -0.7208 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7667 0.2085 2.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4618 -0.2817 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8904 0.0168 4.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3649 0.2465 4.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5968 0.1355 6.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0579 0.0943 6.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3492 -0.1097 7.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.9301 -1.6549 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3193 -2.2854 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -2.7186 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6878 -0.5049 -2.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0461 -0.7878 -3.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9083 0.9316 -2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0708 0.6266 4.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5557 0.6238 4.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5229 1.8760 5.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0655 -1.4267 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9045 -1.6614 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4776 -0.9296 2.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8182 -0.5177 2.4901 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.7677 -1.6618 2.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2954 -2.7013 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.1156 -1.5042 2.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8764 -0.4215 3.3157 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.1776 0.2003 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3291 0.6770 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9782 1.8519 2.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.0442 0.6004 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.3865 0.6985 0.7465 C 0 0 2 0 0 0 0 0 0 0 0 0 -21.2878 1.4867 1.5465 C 0 0 1 0 0 0 0 0 0 0 0 0 -22.6907 1.6066 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3513 0.8844 2.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -20.8272 -0.8914 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.3372 -1.1476 1.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.3782 -1.4557 -0.5403 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.0673 -2.0306 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.9763 -3.1045 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0 -20.2157 -3.9891 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8509 -3.9231 0.2318 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.8525 -1.3451 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8811 -2.2059 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0445 -0.3286 -1.5144 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6087 1.0049 -1.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.1767 2.1961 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5232 2.6614 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2517 3.4735 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5123 3.8324 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1173 3.4046 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4417 2.5917 -2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0977 2.2248 -2.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1345 0.9309 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2927 1.0939 -1.8602 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7361 0.7548 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0384 0.7013 1.6603 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.9579 1.6681 2.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0489 -1.5841 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7405 -3.2703 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3054 -1.7808 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1568 -2.3683 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7219 -1.9749 2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4722 1.9363 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3007 2.2321 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 0.2128 1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -1.3019 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -0.6265 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 -2.1425 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5942 -2.0312 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -2.4369 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4637 -2.0807 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -1.8740 -2.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -2.2356 -0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -2.7622 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.1847 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 0.4628 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 2.6231 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 1.3112 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 2.1874 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -0.2073 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -1.0645 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 2.5106 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6527 0.7105 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 -0.3187 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4173 0.9946 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2206 3.0350 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0091 2.7717 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 0.8881 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 2.6823 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2403 2.0057 -4.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6822 0.0528 -4.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 2.2825 -5.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3119 -0.6136 -4.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6630 0.0629 -5.0011 H 0 0 0 0 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HETATM 2 C UNK 0 -11.402 -2.112 -0.479 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.629 -1.696 0.670 0.00 0.00 C+0 HETATM 4 N UNK 0 -10.940 -1.258 1.856 0.00 0.00 N+0 HETATM 5 C UNK 0 -10.555 0.107 1.949 0.00 0.00 C+0 HETATM 6 O UNK 0 -10.790 0.717 0.794 0.00 0.00 O+0 HETATM 7 C UNK 0 -9.985 0.883 3.014 0.00 0.00 C+0 HETATM 8 N UNK 0 -8.581 1.272 2.631 0.00 0.00 N+0 HETATM 9 C UNK 0 -7.809 0.166 2.333 0.00 0.00 C+0 HETATM 10 O UNK 0 -8.571 -0.996 2.560 0.00 0.00 O+0 HETATM 11 C UNK 0 -6.587 -0.315 1.885 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.944 -1.166 3.024 0.00 0.00 C+0 HETATM 13 N UNK 0 -6.952 -1.298 0.764 0.00 0.00 N+0 HETATM 14 C UNK 0 -6.545 -1.312 -0.467 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.530 -0.017 -0.214 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.122 -1.359 -1.822 0.00 0.00 C+0 HETATM 17 N UNK 0 -4.680 -1.342 -1.676 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.599 -0.763 -2.210 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.699 0.101 -3.161 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.268 -1.130 -1.690 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.392 -1.839 -0.312 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.384 -0.029 -1.508 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.454 0.539 -2.135 0.00 0.00 C+0 HETATM 24 O UNK 0 0.129 0.509 -3.255 0.00 0.00 O+0 HETATM 25 C UNK 0 0.299 1.705 -1.301 0.00 0.00 C+0 HETATM 26 N UNK 0 1.636 1.539 -2.035 0.00 0.00 N+0 HETATM 27 C UNK 0 2.281 0.425 -1.505 0.00 0.00 C+0 HETATM 28 O UNK 0 1.603 0.030 -0.351 0.00 0.00 O+0 HETATM 29 C UNK 0 3.389 -0.469 -1.692 0.00 0.00 C+0 HETATM 30 N UNK 0 4.232 -0.298 -0.449 0.00 0.00 N+0 HETATM 31 C UNK 0 4.926 0.838 -0.464 0.00 0.00 C+0 HETATM 32 O UNK 0 4.722 1.559 -1.628 0.00 0.00 O+0 HETATM 33 C UNK 0 5.890 1.613 0.345 0.00 0.00 C+0 HETATM 34 C UNK 0 6.422 0.773 1.404 0.00 0.00 C+0 HETATM 35 N UNK 0 6.778 2.143 -0.651 0.00 0.00 N+0 HETATM 36 C UNK 0 7.056 1.214 -1.751 0.00 0.00 C+0 HETATM 37 O UNK 0 6.656 0.018 -1.610 0.00 0.00 O+0 HETATM 38 C UNK 0 7.710 1.683 -2.882 0.00 0.00 C+0 HETATM 39 C UNK 0 6.693 1.849 -4.087 0.00 0.00 C+0 HETATM 40 N UNK 0 8.794 0.997 -3.580 0.00 0.00 N+0 HETATM 41 C UNK 0 9.953 1.710 -3.628 0.00 0.00 C+0 HETATM 42 O UNK 0 9.864 2.864 -2.894 0.00 0.00 O+0 HETATM 43 C UNK 0 11.198 1.539 -4.271 0.00 0.00 C+0 HETATM 44 C UNK 0 11.548 0.205 -4.745 0.00 0.00 C+0 HETATM 45 N UNK 0 12.253 2.151 -3.364 0.00 0.00 N+0 HETATM 46 C UNK 0 12.023 1.511 -1.953 0.00 0.00 C+0 HETATM 47 O UNK 0 11.135 0.773 -1.940 0.00 0.00 O+0 HETATM 48 C UNK 0 12.973 1.934 -0.948 0.00 0.00 C+0 HETATM 49 C UNK 0 14.200 2.590 -1.712 0.00 0.00 C+0 HETATM 50 N UNK 0 13.572 0.648 -0.470 0.00 0.00 N+0 HETATM 51 C UNK 0 14.892 0.584 -0.221 0.00 0.00 C+0 HETATM 52 O UNK 0 15.642 1.607 -0.152 0.00 0.00 O+0 HETATM 53 C UNK 0 15.659 -0.747 -0.015 0.00 0.00 C+0 HETATM 54 C UNK 0 14.918 -1.923 -0.487 0.00 0.00 C+0 HETATM 55 C UNK 0 14.570 -2.200 -1.878 0.00 0.00 C+0 HETATM 56 C UNK 0 15.737 -2.375 -2.863 0.00 0.00 C+0 HETATM 57 C UNK 0 13.568 -1.320 -2.571 0.00 0.00 C+0 HETATM 58 N UNK 0 16.711 -0.494 -1.023 0.00 0.00 N+0 HETATM 59 C UNK 0 18.057 -0.426 -1.050 0.00 0.00 C+0 HETATM 60 O UNK 0 18.723 -0.625 0.035 0.00 0.00 O+0 HETATM 61 C UNK 0 18.800 -0.146 -2.281 0.00 0.00 C+0 HETATM 62 C UNK 0 18.105 0.790 -3.240 0.00 0.00 C+0 HETATM 63 C UNK 0 19.333 1.279 -4.050 0.00 0.00 C+0 HETATM 64 C UNK 0 20.253 1.458 -2.832 0.00 0.00 C+0 HETATM 65 N UNK 0 20.196 0.204 -2.227 0.00 0.00 N+0 HETATM 66 C UNK 0 21.103 -0.729 -1.621 0.00 0.00 C+0 HETATM 67 O UNK 0 20.672 -1.691 -0.956 0.00 0.00 O+0 HETATM 68 C UNK 0 22.561 -0.699 -1.697 0.00 0.00 C+0 HETATM 69 C UNK 0 23.285 -0.157 -2.586 0.00 0.00 C+0 HETATM 70 C UNK 0 23.055 0.544 -3.799 0.00 0.00 C+0 HETATM 71 N UNK 0 23.145 -1.126 -0.379 0.00 0.00 N+0 HETATM 72 C UNK 0 22.493 -0.518 0.707 0.00 0.00 C+0 HETATM 73 O UNK 0 21.520 0.310 0.436 0.00 0.00 O+0 HETATM 74 C UNK 0 22.770 -0.721 2.134 0.00 0.00 C+0 HETATM 75 C UNK 0 21.767 0.209 2.857 0.00 0.00 C+0 HETATM 76 O UNK 0 20.462 -0.282 2.455 0.00 0.00 O+0 HETATM 77 C UNK 0 21.890 0.017 4.318 0.00 0.00 C+0 HETATM 78 C UNK 0 23.365 0.247 4.705 0.00 0.00 C+0 HETATM 79 C UNK 0 23.597 0.136 6.185 0.00 0.00 C+0 HETATM 80 C UNK 0 25.058 0.094 6.475 0.00 0.00 C+0 HETATM 81 C UNK 0 25.349 -0.110 7.918 0.00 0.00 C+0 HETATM 82 C UNK 0 3.049 -1.930 -1.655 0.00 0.00 C+0 HETATM 83 C UNK 0 2.319 -2.285 -0.364 0.00 0.00 C+0 HETATM 84 C UNK 0 4.377 -2.719 -1.573 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.688 -0.505 -2.867 0.00 0.00 C+0 HETATM 86 C UNK 0 -8.046 -0.788 -3.428 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.908 0.932 -2.212 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.071 0.627 4.430 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.556 0.624 4.915 0.00 0.00 C+0 HETATM 90 C UNK 0 -9.523 1.876 5.183 0.00 0.00 C+0 HETATM 91 C UNK 0 -13.066 -1.427 0.983 0.00 0.00 C+0 HETATM 92 O UNK 0 -13.905 -1.661 0.064 0.00 0.00 O+0 HETATM 93 N UNK 0 -13.478 -0.930 2.170 0.00 0.00 N+0 HETATM 94 C UNK 0 -14.818 -0.518 2.490 0.00 0.00 C+0 HETATM 95 C UNK 0 -15.768 -1.662 2.433 0.00 0.00 C+0 HETATM 96 O UNK 0 -15.295 -2.701 1.999 0.00 0.00 O+0 HETATM 97 N UNK 0 -17.116 -1.504 2.807 0.00 0.00 N+0 HETATM 98 C UNK 0 -17.876 -0.422 3.316 0.00 0.00 C+0 HETATM 99 C UNK 0 -17.178 0.200 4.539 0.00 0.00 C+0 HETATM 100 C UNK 0 -18.329 0.677 2.397 0.00 0.00 C+0 HETATM 101 O UNK 0 -17.978 1.852 2.858 0.00 0.00 O+0 HETATM 102 N UNK 0 -19.044 0.600 1.228 0.00 0.00 N+0 HETATM 103 C UNK 0 -20.387 0.699 0.747 0.00 0.00 C+0 HETATM 104 C UNK 0 -21.288 1.487 1.547 0.00 0.00 C+0 HETATM 105 C UNK 0 -22.691 1.607 1.097 0.00 0.00 C+0 HETATM 106 N UNK 0 -21.351 0.884 2.931 0.00 0.00 N+0 HETATM 107 C UNK 0 -20.827 -0.891 0.769 0.00 0.00 C+0 HETATM 108 O UNK 0 -21.337 -1.148 1.674 0.00 0.00 O+0 HETATM 109 N UNK 0 -20.378 -1.456 -0.540 0.00 0.00 N+0 HETATM 110 C UNK 0 -19.067 -2.031 -0.772 0.00 0.00 C+0 HETATM 111 C UNK 0 -18.976 -3.104 0.347 0.00 0.00 C+0 HETATM 112 C UNK 0 -20.216 -3.989 0.121 0.00 0.00 C+0 HETATM 113 N UNK 0 -17.851 -3.923 0.232 0.00 0.00 N+0 HETATM 114 C UNK 0 -17.852 -1.345 -1.015 0.00 0.00 C+0 HETATM 115 O UNK 0 -16.881 -2.206 -0.327 0.00 0.00 O+0 HETATM 116 N UNK 0 -17.044 -0.329 -1.514 0.00 0.00 N+0 HETATM 117 C UNK 0 -16.609 1.005 -1.430 0.00 0.00 C+0 HETATM 118 C UNK 0 -17.177 2.196 -0.840 0.00 0.00 C+0 HETATM 119 C UNK 0 -18.523 2.661 -1.227 0.00 0.00 C+0 HETATM 120 C UNK 0 -19.252 3.474 -0.322 0.00 0.00 C+0 HETATM 121 C UNK 0 -20.512 3.832 -0.576 0.00 0.00 C+0 HETATM 122 C UNK 0 -21.117 3.405 -1.717 0.00 0.00 C+0 HETATM 123 C UNK 0 -20.442 2.592 -2.646 0.00 0.00 C+0 HETATM 124 C UNK 0 -19.098 2.225 -2.381 0.00 0.00 C+0 HETATM 125 C UNK 0 -15.134 0.931 -0.870 0.00 0.00 C+0 HETATM 126 O UNK 0 -14.293 1.094 -1.860 0.00 0.00 O+0 HETATM 127 O UNK 0 -14.736 0.755 0.337 0.00 0.00 O+0 HETATM 128 C UNK 0 -15.038 0.701 1.660 0.00 0.00 C+0 HETATM 129 C UNK 0 -13.958 1.668 2.332 0.00 0.00 C+0 HETATM 130 H UNK 0 -10.049 -1.584 -1.933 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.741 -3.270 -1.324 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.305 -1.781 -0.323 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.157 -2.368 -1.237 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.722 -1.975 2.628 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.472 1.936 2.853 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.301 2.232 2.630 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.788 0.213 1.476 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.631 -1.302 3.849 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.026 -0.627 3.336 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.536 -2.143 2.618 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.594 -2.031 1.177 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.293 -2.437 -2.266 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.464 -2.081 -0.843 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.930 -1.874 -2.453 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.355 -2.236 -0.015 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.945 -2.762 -0.460 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.747 -1.185 0.444 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.667 0.463 -0.491 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.101 2.623 -1.452 0.00 0.00 H+0 HETATM 150 H UNK 0 0.427 1.311 -0.327 0.00 0.00 H+0 HETATM 151 H UNK 0 1.962 2.187 -2.737 0.00 0.00 H+0 HETATM 152 H UNK 0 4.089 -0.207 -2.473 0.00 0.00 H+0 HETATM 153 H UNK 0 4.272 -1.065 0.241 0.00 0.00 H+0 HETATM 154 H UNK 0 5.285 2.511 0.752 0.00 0.00 H+0 HETATM 155 H UNK 0 5.653 0.711 2.269 0.00 0.00 H+0 HETATM 156 H UNK 0 6.376 -0.319 1.028 0.00 0.00 H+0 HETATM 157 H UNK 0 7.417 0.995 1.775 0.00 0.00 H+0 HETATM 158 H UNK 0 7.221 3.035 -0.641 0.00 0.00 H+0 HETATM 159 H UNK 0 8.009 2.772 -2.763 0.00 0.00 H+0 HETATM 160 H UNK 0 6.134 0.888 -4.166 0.00 0.00 H+0 HETATM 161 H UNK 0 6.021 2.682 -3.850 0.00 0.00 H+0 HETATM 162 H UNK 0 7.240 2.006 -4.997 0.00 0.00 H+0 HETATM 163 H UNK 0 8.682 0.053 -4.050 0.00 0.00 H+0 HETATM 164 H UNK 0 11.288 2.283 -5.174 0.00 0.00 H+0 HETATM 165 H UNK 0 11.312 -0.614 -4.079 0.00 0.00 H+0 HETATM 166 H UNK 0 12.663 0.063 -5.001 0.00 0.00 H+0 HETATM 167 H UNK 0 10.998 -0.041 -5.731 0.00 0.00 H+0 HETATM 168 H UNK 0 12.883 2.759 -3.546 0.00 0.00 H+0 HETATM 169 H UNK 0 12.767 2.592 -0.140 0.00 0.00 H+0 HETATM 170 H UNK 0 13.821 3.326 -2.397 0.00 0.00 H+0 HETATM 171 H UNK 0 14.760 3.150 -0.919 0.00 0.00 H+0 HETATM 172 H UNK 0 14.796 1.789 -2.120 0.00 0.00 H+0 HETATM 173 H UNK 0 12.897 -0.081 -0.295 0.00 0.00 H+0 HETATM 174 H UNK 0 16.070 -0.776 0.934 0.00 0.00 H+0 HETATM 175 H UNK 0 13.936 -1.911 0.096 0.00 0.00 H+0 HETATM 176 H UNK 0 15.438 -2.866 -0.094 0.00 0.00 H+0 HETATM 177 H UNK 0 14.072 -3.191 -1.889 0.00 0.00 H+0 HETATM 178 H UNK 0 15.618 -3.360 -3.434 0.00 0.00 H+0 HETATM 179 H UNK 0 15.635 -1.616 -3.684 0.00 0.00 H+0 HETATM 180 H UNK 0 16.686 -2.450 -2.365 0.00 0.00 H+0 HETATM 181 H UNK 0 13.386 -1.781 -3.616 0.00 0.00 H+0 HETATM 182 H UNK 0 13.983 -0.329 -2.863 0.00 0.00 H+0 HETATM 183 H UNK 0 12.591 -1.377 -2.117 0.00 0.00 H+0 HETATM 184 H UNK 0 16.201 -0.230 -1.960 0.00 0.00 H+0 HETATM 185 H UNK 0 18.744 -1.176 -2.821 0.00 0.00 H+0 HETATM 186 H UNK 0 17.380 0.297 -3.889 0.00 0.00 H+0 HETATM 187 H UNK 0 17.709 1.722 -2.819 0.00 0.00 H+0 HETATM 188 H UNK 0 19.150 2.260 -4.529 0.00 0.00 H+0 HETATM 189 H UNK 0 19.703 0.480 -4.684 0.00 0.00 H+0 HETATM 190 H UNK 0 19.568 2.175 -2.159 0.00 0.00 H+0 HETATM 191 H UNK 0 21.126 2.050 -2.998 0.00 0.00 H+0 HETATM 192 H UNK 0 24.420 -0.333 -2.383 0.00 0.00 H+0 HETATM 193 H UNK 0 22.104 0.278 -4.329 0.00 0.00 H+0 HETATM 194 H UNK 0 23.791 0.114 -4.627 0.00 0.00 H+0 HETATM 195 H UNK 0 23.195 1.627 -3.840 0.00 0.00 H+0 HETATM 196 H UNK 0 23.916 -1.739 -0.396 0.00 0.00 H+0 HETATM 197 H UNK 0 23.808 -0.263 2.295 0.00 0.00 H+0 HETATM 198 H UNK 0 22.744 -1.738 2.441 0.00 0.00 H+0 HETATM 199 H UNK 0 21.810 1.210 2.524 0.00 0.00 H+0 HETATM 200 H UNK 0 20.271 -1.127 2.897 0.00 0.00 H+0 HETATM 201 H UNK 0 21.622 -1.072 4.526 0.00 0.00 H+0 HETATM 202 H UNK 0 21.205 0.612 4.949 0.00 0.00 H+0 HETATM 203 H UNK 0 23.744 1.200 4.328 0.00 0.00 H+0 HETATM 204 H UNK 0 23.887 -0.647 4.235 0.00 0.00 H+0 HETATM 205 H UNK 0 23.227 1.151 6.601 0.00 0.00 H+0 HETATM 206 H UNK 0 23.048 -0.664 6.657 0.00 0.00 H+0 HETATM 207 H UNK 0 25.533 1.057 6.069 0.00 0.00 H+0 HETATM 208 H UNK 0 25.511 -0.720 5.851 0.00 0.00 H+0 HETATM 209 H UNK 0 26.024 -1.028 7.965 0.00 0.00 H+0 HETATM 210 H UNK 0 24.396 -0.330 8.438 0.00 0.00 H+0 HETATM 211 H UNK 0 25.906 0.767 8.313 0.00 0.00 H+0 HETATM 212 H UNK 0 2.484 -2.298 -2.481 0.00 0.00 H+0 HETATM 213 H UNK 0 2.689 -3.278 0.039 0.00 0.00 H+0 HETATM 214 H UNK 0 2.424 -1.528 0.435 0.00 0.00 H+0 HETATM 215 H UNK 0 1.209 -2.411 -0.560 0.00 0.00 H+0 HETATM 216 H UNK 0 5.156 -1.975 -1.208 0.00 0.00 H+0 HETATM 217 H UNK 0 4.584 -3.164 -2.526 0.00 0.00 H+0 HETATM 218 H UNK 0 4.300 -3.424 -0.697 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.976 -0.298 -3.664 0.00 0.00 H+0 HETATM 220 H UNK 0 -8.322 -1.882 -3.517 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.793 -0.148 -2.985 0.00 0.00 H+0 HETATM 222 H UNK 0 -8.033 -0.479 -4.535 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.457 0.741 -1.278 0.00 0.00 H+0 HETATM 224 H UNK 0 -5.917 1.359 -2.118 0.00 0.00 H+0 HETATM 225 H UNK 0 -7.601 1.457 -2.853 0.00 0.00 H+0 HETATM 226 H UNK 0 -9.638 -0.258 4.833 0.00 0.00 H+0 HETATM 227 H UNK 0 -11.564 0.879 5.991 0.00 0.00 H+0 HETATM 228 H UNK 0 -11.862 -0.410 4.801 0.00 0.00 H+0 HETATM 229 H UNK 0 -12.045 1.413 4.349 0.00 0.00 H+0 HETATM 230 H UNK 0 -9.369 1.644 6.214 0.00 0.00 H+0 HETATM 231 H UNK 0 -10.302 2.716 5.130 0.00 0.00 H+0 HETATM 232 H UNK 0 -8.602 2.209 4.686 0.00 0.00 H+0 HETATM 233 H UNK 0 -12.672 -0.914 2.895 0.00 0.00 H+0 HETATM 234 H UNK 0 -14.748 -0.196 3.547 0.00 0.00 H+0 HETATM 235 H UNK 0 -17.617 -2.459 2.755 0.00 0.00 H+0 HETATM 236 H UNK 0 -18.855 -0.819 3.778 0.00 0.00 H+0 HETATM 237 H UNK 0 -16.603 -0.536 5.099 0.00 0.00 H+0 HETATM 238 H UNK 0 -16.555 1.083 4.226 0.00 0.00 H+0 HETATM 239 H UNK 0 -17.962 0.623 5.210 0.00 0.00 H+0 HETATM 240 H UNK 0 -18.410 0.439 0.396 0.00 0.00 H+0 HETATM 241 H UNK 0 -20.492 0.962 -0.267 0.00 0.00 H+0 HETATM 242 H UNK 0 -20.940 2.539 1.729 0.00 0.00 H+0 HETATM 243 H UNK 0 -23.381 0.950 1.605 0.00 0.00 H+0 HETATM 244 H UNK 0 -22.706 1.458 -0.031 0.00 0.00 H+0 HETATM 245 H UNK 0 -23.087 2.663 1.207 0.00 0.00 H+0 HETATM 246 H UNK 0 -22.143 1.329 3.400 0.00 0.00 H+0 HETATM 247 H UNK 0 -20.430 1.183 3.416 0.00 0.00 H+0 HETATM 248 H UNK 0 -21.069 -1.565 -1.277 0.00 0.00 H+0 HETATM 249 H UNK 0 -19.270 -2.774 -1.659 0.00 0.00 H+0 HETATM 250 H UNK 0 -19.061 -2.636 1.316 0.00 0.00 H+0 HETATM 251 H UNK 0 -20.852 -3.538 -0.682 0.00 0.00 H+0 HETATM 252 H UNK 0 -20.890 -3.838 1.045 0.00 0.00 H+0 HETATM 253 H UNK 0 -19.932 -5.013 0.070 0.00 0.00 H+0 HETATM 254 H UNK 0 -17.603 -4.386 1.190 0.00 0.00 H+0 HETATM 255 H UNK 0 -18.023 -4.769 -0.404 0.00 0.00 H+0 HETATM 256 H UNK 0 -16.460 -0.806 -2.391 0.00 0.00 H+0 HETATM 257 H UNK 0 -16.399 1.319 -2.537 0.00 0.00 H+0 HETATM 258 H UNK 0 -16.497 3.038 -1.139 0.00 0.00 H+0 HETATM 259 H UNK 0 -17.083 2.268 0.295 0.00 0.00 H+0 HETATM 260 H UNK 0 -18.748 3.778 0.570 0.00 0.00 H+0 HETATM 261 H UNK 0 -21.116 4.434 0.103 0.00 0.00 H+0 HETATM 262 H UNK 0 -22.188 3.656 -1.967 0.00 0.00 H+0 HETATM 263 H UNK 0 -20.908 2.227 -3.498 0.00 0.00 H+0 HETATM 264 H UNK 0 -18.566 1.578 -3.085 0.00 0.00 H+0 HETATM 265 H UNK 0 -15.936 1.193 1.955 0.00 0.00 H+0 HETATM 266 H UNK 0 -13.969 1.437 3.400 0.00 0.00 H+0 HETATM 267 H UNK 0 -14.308 2.702 2.247 0.00 0.00 H+0 HETATM 268 H UNK 0 -13.047 1.557 1.775 0.00 0.00 H+0 CONECT 1 2 130 131 132 CONECT 2 1 3 133 CONECT 3 2 4 91 CONECT 4 3 5 134 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 88 135 CONECT 8 7 9 136 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 137 CONECT 12 11 138 139 140 CONECT 13 11 14 141 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 85 142 CONECT 17 16 18 143 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 144 CONECT 21 20 145 146 147 CONECT 22 20 23 148 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 149 150 CONECT 26 25 27 151 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 82 152 CONECT 30 29 31 153 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 154 CONECT 34 33 155 156 157 CONECT 35 33 36 158 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 159 CONECT 39 38 160 161 162 CONECT 40 38 41 163 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 164 CONECT 44 43 165 166 167 CONECT 45 43 46 168 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 50 169 CONECT 49 48 170 171 172 CONECT 50 48 51 173 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 58 174 CONECT 54 53 55 175 176 CONECT 55 54 56 57 177 CONECT 56 55 178 179 180 CONECT 57 55 181 182 183 CONECT 58 53 59 184 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 65 185 CONECT 62 61 63 186 187 CONECT 63 62 64 188 189 CONECT 64 63 65 190 191 CONECT 65 64 66 61 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 71 CONECT 69 68 70 192 CONECT 70 69 193 194 195 CONECT 71 68 72 196 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 197 198 CONECT 75 74 76 77 199 CONECT 76 75 200 CONECT 77 75 78 201 202 CONECT 78 77 79 203 204 CONECT 79 78 80 205 206 CONECT 80 79 81 207 208 CONECT 81 80 209 210 211 CONECT 82 29 83 84 212 CONECT 83 82 213 214 215 CONECT 84 82 216 217 218 CONECT 85 16 86 87 219 CONECT 86 85 220 221 222 CONECT 87 85 223 224 225 CONECT 88 7 89 90 226 CONECT 89 88 227 228 229 CONECT 90 88 230 231 232 CONECT 91 3 92 93 CONECT 92 91 CONECT 93 91 94 233 CONECT 94 93 95 128 234 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 98 235 CONECT 98 97 99 100 236 CONECT 99 98 237 238 239 CONECT 100 98 101 102 CONECT 101 100 CONECT 102 100 103 240 CONECT 103 102 104 107 241 CONECT 104 103 105 106 242 CONECT 105 104 243 244 245 CONECT 106 104 246 247 CONECT 107 103 108 109 CONECT 108 107 CONECT 109 107 110 248 CONECT 110 109 111 114 249 CONECT 111 110 112 113 250 CONECT 112 111 251 252 253 CONECT 113 111 254 255 CONECT 114 110 115 116 CONECT 115 114 CONECT 116 114 117 256 CONECT 117 116 118 125 257 CONECT 118 117 119 258 259 CONECT 119 118 120 124 CONECT 120 119 121 260 CONECT 121 120 122 261 CONECT 122 121 123 262 CONECT 123 122 124 263 CONECT 124 123 119 264 CONECT 125 117 126 127 CONECT 126 125 CONECT 127 125 128 CONECT 128 127 129 94 265 CONECT 129 128 266 267 268 CONECT 130 1 CONECT 131 1 CONECT 132 1 CONECT 133 2 CONECT 134 4 CONECT 135 7 CONECT 136 8 CONECT 137 11 CONECT 138 12 CONECT 139 12 CONECT 140 12 CONECT 141 13 CONECT 142 16 CONECT 143 17 CONECT 144 20 CONECT 145 21 CONECT 146 21 CONECT 147 21 CONECT 148 22 CONECT 149 25 CONECT 150 25 CONECT 151 26 CONECT 152 29 CONECT 153 30 CONECT 154 33 CONECT 155 34 CONECT 156 34 CONECT 157 34 CONECT 158 35 CONECT 159 38 CONECT 160 39 CONECT 161 39 CONECT 162 39 CONECT 163 40 CONECT 164 43 CONECT 165 44 CONECT 166 44 CONECT 167 44 CONECT 168 45 CONECT 169 48 CONECT 170 49 CONECT 171 49 CONECT 172 49 CONECT 173 50 CONECT 174 53 CONECT 175 54 CONECT 176 54 CONECT 177 55 CONECT 178 56 CONECT 179 56 CONECT 180 56 CONECT 181 57 CONECT 182 57 CONECT 183 57 CONECT 184 58 CONECT 185 61 CONECT 186 62 CONECT 187 62 CONECT 188 63 CONECT 189 63 CONECT 190 64 CONECT 191 64 CONECT 192 69 CONECT 193 70 CONECT 194 70 CONECT 195 70 CONECT 196 71 CONECT 197 74 CONECT 198 74 CONECT 199 75 CONECT 200 76 CONECT 201 77 CONECT 202 77 CONECT 203 78 CONECT 204 78 CONECT 205 79 CONECT 206 79 CONECT 207 80 CONECT 208 80 CONECT 209 81 CONECT 210 81 CONECT 211 81 CONECT 212 82 CONECT 213 83 CONECT 214 83 CONECT 215 83 CONECT 216 84 CONECT 217 84 CONECT 218 84 CONECT 219 85 CONECT 220 86 CONECT 221 86 CONECT 222 86 CONECT 223 87 CONECT 224 87 CONECT 225 87 CONECT 226 88 CONECT 227 89 CONECT 228 89 CONECT 229 89 CONECT 230 90 CONECT 231 90 CONECT 232 90 CONECT 233 93 CONECT 234 94 CONECT 235 97 CONECT 236 98 CONECT 237 99 CONECT 238 99 CONECT 239 99 CONECT 240 102 CONECT 241 103 CONECT 242 104 CONECT 243 105 CONECT 244 105 CONECT 245 105 CONECT 246 106 CONECT 247 106 CONECT 248 109 CONECT 249 110 CONECT 250 111 CONECT 251 112 CONECT 252 112 CONECT 253 112 CONECT 254 113 CONECT 255 113 CONECT 256 116 CONECT 257 117 CONECT 258 118 CONECT 259 118 CONECT 260 120 CONECT 261 121 CONECT 262 122 CONECT 263 123 CONECT 264 124 CONECT 265 128 CONECT 266 129 CONECT 267 129 CONECT 268 129 MASTER 0 0 0 0 0 0 0 0 268 0 540 0 END SMILES for NP0023058 (Fuscopeptin A)[H]O[C@]([H])(C([H])([H])C(=O)N([H])C(=C(/[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(N([H])[H])C([H])([H])[H])[C@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0023058 (Fuscopeptin A)InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+/t44-,45-,46+,47+,48+,49+,50-,51-,52+,53-,55+,58-,59+,60-,63+,64-,65-,66-,67-,68+/m1/s1 3D Structure for NP0023058 (Fuscopeptin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C86H139N21O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1819.1830 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1818.04036 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S)-N-[(2E)-1-[(2R)-2-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,9R,12S,15S,16R)-6,9-bis[(1R)-1-aminoethyl]-3-benzyl-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]-3-hydroxyoctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCC(O)CC(=O)N\C(=C\C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N\C(=C/C)C(=O)NC1C(C)OC(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(NC(=O)C(C)NC1=O)C(C)N)C(C)N | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C86H139N21O22/c1-22-25-27-33-55(108)38-61(109)97-57(24-3)85(127)107-35-30-34-60(107)78(120)99-58(36-40(4)5)77(119)94-49(17)71(113)92-47(15)69(111)91-48(16)70(112)93-50(18)73(115)101-63(41(6)7)79(121)89-39-62(110)90-46(14)72(114)102-64(42(8)9)80(122)95-51(19)74(116)103-65(43(10)11)81(123)98-56(23-2)76(118)106-68-53(21)129-86(128)59(37-54-31-28-26-29-32-54)100-82(124)66(44(12)87)105-83(125)67(45(13)88)104-75(117)52(20)96-84(68)126/h23-24,26,28-29,31-32,40-53,55,58-60,63-68,108H,22,25,27,30,33-39,87-88H2,1-21H3,(H,89,121)(H,90,110)(H,91,111)(H,92,113)(H,93,112)(H,94,119)(H,95,122)(H,96,126)(H,97,109)(H,98,123)(H,99,120)(H,100,124)(H,101,115)(H,102,114)(H,103,116)(H,104,117)(H,105,125)(H,106,118)/b56-23-,57-24+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QPBOSUOSUAJYJU-WFMFZIQZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA019224 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444413 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588457 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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