Showing NP-Card for Chrysospermin A (NP0022296)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:30:20 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:39 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022296 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Chrysospermin A | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Chrysospermin A is found in Apiocrea chrysosperma, Apiocrea chrysosperma Ap101 and Hypomyces chrysospermus. It was first documented in 1995 (PMID: 7592066). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(1,3-dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene}amino)-2-methylpropylidene]amino}propylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-N-[({1-[(1-{[1-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-2-methyl-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)methyl]pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022296 (Chrysospermin A)Mrv1652307042108063D 275278 0 0 0 0 999 V2000 3.7929 4.8713 -7.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 5.2913 -6.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 5.8146 -5.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 4.9169 -7.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 4.8095 -7.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4326 5.4342 -6.0879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1326 6.9126 -6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 7.4646 -7.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 8.8094 -7.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 9.5779 -6.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 9.0249 -5.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 7.7152 -5.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 3.3109 -7.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 2.7947 -8.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 2.7153 -6.7289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 1.4541 -7.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0901 2.1302 -7.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 1.0195 -8.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.4217 -6.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 0.6218 -5.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -1.0086 -6.7098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -1.9007 -5.8133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7213 -2.3253 -6.5455 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3102 -3.1341 -5.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -3.2176 -5.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -4.2419 -6.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -3.3232 -4.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -4.6095 -3.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0514 -5.6241 -4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -5.0565 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -4.3778 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -4.1371 -2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -4.3737 -1.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -4.1059 -0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1689 -3.5378 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -5.4077 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -3.2119 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -3.5298 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -1.9801 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -1.1399 2.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2367 0.2752 1.6689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8542 1.2807 1.7897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9629 0.8373 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 2.5733 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -1.1705 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -1.6986 3.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.5337 4.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.4680 5.9391 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5614 -1.1658 6.8328 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1787 -0.3181 7.9465 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8339 -1.3384 8.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -2.0808 9.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -1.5806 8.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 1.1747 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 1.6143 5.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.2573 6.9305 N 0 0 1 0 0 0 0 0 0 0 0 0 2.8371 1.3797 7.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0795 -0.0736 7.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -0.6688 8.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -0.4637 7.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -1.7643 7.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3263 -1.7972 7.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -1.7681 5.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -3.0868 7.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -3.9699 8.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -3.5504 7.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -4.7690 7.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3479 -5.6665 8.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -5.5150 6.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -4.8387 6.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -4.1028 5.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -5.6940 6.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -5.7736 5.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0086 -7.2621 5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -5.1110 6.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -5.4390 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -4.0561 5.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -3.3420 5.5245 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8090 -4.5484 5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -2.3995 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 -2.8152 3.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 -0.9949 4.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.0053 4.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1856 -0.1162 4.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -0.4476 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 1.3414 4.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.4044 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 2.4591 3.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 2.4736 2.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4704 3.8250 3.3204 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2582 4.6046 3.7391 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1275 3.7257 3.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8631 4.1744 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 3.8134 4.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 5.0261 2.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 5.5712 3.4054 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9446 6.8336 4.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 4.5600 4.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 5.7789 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 5.8326 1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 5.8688 2.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 5.8990 1.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7573 6.2498 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 6.9034 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 4.5453 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 3.7611 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 4.2754 -0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 3.1915 -1.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5649 2.2292 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 3.9677 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.5299 -2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 3.0343 -2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 1.2618 -3.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 0.1935 -3.6509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0770 -0.0008 -3.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2732 -0.5451 -2.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7373 -0.8847 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.0177 -2.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -1.9700 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -0.1314 -5.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.6440 -5.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -1.4286 -5.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -1.6791 -6.7904 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1621 -1.9023 -6.9262 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3871 -2.7854 -7.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -2.9671 -7.3093 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6165 -2.7181 -8.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -1.7335 -9.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 -1.5969 -10.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -2.5550 -10.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 -2.7861 -10.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -3.7906 -10.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -4.5248 -9.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -4.2170 -8.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -3.2257 -9.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 4.1979 -8.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 4.0619 -6.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 5.5695 -7.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 4.7939 -8.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 5.1521 -8.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 5.1401 -5.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 5.2366 -5.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 6.8982 -8.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 9.1718 -8.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 10.6092 -6.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 9.6481 -4.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 7.3139 -4.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 3.1184 -5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 2.2388 -6.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 1.5730 -8.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 3.1835 -8.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 0.2955 -8.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 0.5288 -8.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 1.8840 -9.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -1.0684 -7.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -1.4701 -4.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -2.9721 -7.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 -1.4148 -6.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 -2.5284 -4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -2.5131 -4.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -6.4375 -4.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -5.2215 -5.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 -6.1163 -5.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -5.7634 -2.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -5.5303 -4.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -4.1518 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 -4.5308 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -4.4230 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -3.2554 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 -2.7733 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -5.7706 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 -5.1723 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -6.1721 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 -1.7093 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -1.3446 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.6930 2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 0.3495 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.4459 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -0.2461 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 1.2950 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 1.2834 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 3.2746 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 2.2675 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 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[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([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])[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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([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] > <INCHI_IDENTIFIER> InChI=1S/C90H140N22O23/c1-47(2)40-58(101-76(130)85(12,13)109-78(132)87(16,17)106-71(125)60(46-114)102-74(128)82(6,7)105-70(124)59(97-50(5)115)41-51-30-25-24-26-31-51)69(123)99-56(35-37-62(91)116)67(121)94-44-64(118)103-86(14,15)77(131)108-83(8,9)73(127)96-48(3)65(119)95-49(4)66(120)104-90(22,23)81(135)112-39-29-34-61(112)72(126)107-88(18,19)79(133)111-89(20,21)80(134)110-84(10,11)75(129)100-57(36-38-63(92)117)68(122)98-53(45-113)42-52-43-93-55-33-28-27-32-54(52)55/h24-28,30-33,43,47-49,53,56-61,93,113-114H,29,34-42,44-46H2,1-23H3,(H2,91,116)(H2,92,117)(H,94,121)(H,95,119)(H,96,127)(H,97,115)(H,98,122)(H,99,123)(H,100,129)(H,101,130)(H,102,128)(H,103,118)(H,104,120)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,132)(H,110,134)(H,111,133)/t48-,49+,53+,56+,57-,58+,59+,60-,61-/m0/s1 > <INCHI_KEY> GIZISGRBTRFGIJ-UHFFFAOYSA-N > <FORMULA> C90H140N22O23 > <MOLECULAR_WEIGHT> 1898.241 > <EXACT_MASS> 1897.046168856 > <JCHEM_ACCEPTOR_COUNT> 23 > <JCHEM_ATOM_COUNT> 275 > <JCHEM_AVERAGE_POLARIZABILITY> 195.51027930850083 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 23 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-N-[({1-[(1-{[(1S)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide > <JCHEM_LOGP> -5.8402586116666635 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.688065125302284 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.311080979546194 > <JCHEM_POLAR_SURFACE_AREA> 686.5399999999998 > <JCHEM_REFRACTIVITY> 487.80880000000013 > <JCHEM_ROTATABLE_BOND_COUNT> 50 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2R)-N-[({1-[(1-{[(1S)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022296 (Chrysospermin A)RDKit 3D 275278 0 0 0 0 0 0 0 0999 V2000 3.7929 4.8713 -7.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 5.2913 -6.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 5.8146 -5.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 4.9169 -7.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 4.8095 -7.3038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4326 5.4342 -6.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 6.9126 -6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 7.4646 -7.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 8.8094 -7.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 9.5779 -6.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 9.0249 -5.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 7.7152 -5.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 3.3109 -7.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 2.7947 -8.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 2.7153 -6.7289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7532 1.4541 -7.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0901 2.1302 -7.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 1.0195 -8.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.4217 -6.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 0.6218 -5.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -1.0086 -6.7098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -1.9007 -5.8133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7213 -2.3253 -6.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -3.1341 -5.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -3.2176 -5.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 -4.2419 -6.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -3.3232 -4.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -4.6095 -3.7274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0514 -5.6241 -4.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -5.0565 -3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -4.3778 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -4.1371 -2.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -4.3737 -1.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -4.1059 -0.1669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1689 -3.5378 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -5.4077 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -3.2119 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -3.5298 1.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -1.9801 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -1.1399 2.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2367 0.2752 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 1.2807 1.7897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9629 0.8373 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 2.5733 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -1.1705 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -1.6986 3.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.5337 4.5709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 -0.4680 5.9391 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5614 -1.1658 6.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 -0.3181 7.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 -1.3384 8.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -2.0808 9.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -1.5806 8.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 1.1747 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 1.6143 5.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.2573 6.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8371 1.3797 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.0736 7.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -0.6688 8.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4739 -0.4637 7.7026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 -1.7643 7.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3263 -1.7972 7.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -1.7681 5.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3968 -3.0868 7.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 -3.9699 8.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -3.5504 7.6137 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -4.7690 7.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3479 -5.6665 8.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -5.5150 6.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -4.8387 6.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -4.1028 5.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 -5.6940 6.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -5.7736 5.6663 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0086 -7.2621 5.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -5.1110 6.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -5.4390 7.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -4.0561 5.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -3.3420 5.5245 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8090 -4.5484 5.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -2.3995 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9559 -2.8152 3.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 -0.9949 4.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.0053 4.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1856 -0.1162 4.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -0.4476 2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1982 1.3414 4.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.4044 5.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 2.4591 3.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 2.4736 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 3.8250 3.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 4.6046 3.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 3.7257 3.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8631 4.1744 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 3.8134 4.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 5.0261 2.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 5.5712 3.4054 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9446 6.8336 4.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 4.5600 4.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 5.7789 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 5.8326 1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 5.8688 2.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 5.8990 1.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7573 6.2498 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 6.9034 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 4.5453 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 3.7611 1.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 4.2754 -0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 3.1915 -1.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5649 2.2292 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 3.9677 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 2.5299 -2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 3.0343 -2.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 1.2618 -3.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 0.1935 -3.6509 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0770 -0.0008 -3.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -0.5451 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 -0.8847 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.0177 -2.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -1.9700 -1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -0.1314 -5.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.6440 -5.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -1.4286 -5.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -1.6791 -6.7904 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1621 -1.9023 -6.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 -2.7854 -7.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -2.9671 -7.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -2.7181 -8.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -1.7335 -9.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 44182 1 0 44183 1 0 44184 1 0 47185 1 0 48186 1 6 49187 1 0 49188 1 0 50189 1 0 50190 1 0 52191 1 0 52192 1 0 56193 1 0 57194 1 0 57195 1 0 60196 1 0 62197 1 0 62198 1 0 62199 1 0 63200 1 0 63201 1 0 63202 1 0 66203 1 0 68204 1 0 68205 1 0 68206 1 0 69207 1 0 69208 1 0 69209 1 0 72210 1 0 73211 1 6 74212 1 0 74213 1 0 74214 1 0 77215 1 0 78216 1 1 79217 1 0 79218 1 0 79219 1 0 82220 1 0 84221 1 0 84222 1 0 84223 1 0 85224 1 0 85225 1 0 85226 1 0 89227 1 0 89228 1 0 90229 1 0 90230 1 0 91231 1 0 91232 1 0 92233 1 6 95234 1 0 97235 1 0 97236 1 0 97237 1 0 98238 1 0 98239 1 0 98240 1 0 101241 1 0 103242 1 0 103243 1 0 103244 1 0 104245 1 0 104246 1 0 104247 1 0 107248 1 0 109249 1 0 109250 1 0 109251 1 0 110252 1 0 110253 1 0 110254 1 0 113255 1 0 114256 1 1 115257 1 0 115258 1 0 116259 1 0 116260 1 0 118261 1 0 118262 1 0 122263 1 0 123264 1 6 124265 1 0 124266 1 0 125267 1 0 126268 1 0 126269 1 0 128270 1 0 129271 1 0 131272 1 0 132273 1 0 133274 1 0 134275 1 0 M END PDB for NP0022296 (Chrysospermin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 3.793 4.871 -7.595 0.00 0.00 C+0 HETATM 2 C UNK 0 2.472 5.291 -6.928 0.00 0.00 C+0 HETATM 3 O UNK 0 2.577 5.815 -5.847 0.00 0.00 O+0 HETATM 4 N UNK 0 1.367 4.917 -7.684 0.00 0.00 N+0 HETATM 5 C UNK 0 0.038 4.809 -7.304 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.433 5.434 -6.088 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.133 6.913 -6.209 0.00 0.00 C+0 HETATM 8 C UNK 0 0.003 7.465 -7.486 0.00 0.00 C+0 HETATM 9 C UNK 0 0.374 8.809 -7.651 0.00 0.00 C+0 HETATM 10 C UNK 0 0.612 9.578 -6.524 0.00 0.00 C+0 HETATM 11 C UNK 0 0.449 9.025 -5.292 0.00 0.00 C+0 HETATM 12 C UNK 0 0.074 7.715 -5.120 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.214 3.311 -7.451 0.00 0.00 C+0 HETATM 14 O UNK 0 0.576 2.795 -8.289 0.00 0.00 O+0 HETATM 15 N UNK 0 -1.216 2.715 -6.729 0.00 0.00 N+0 HETATM 16 C UNK 0 -1.753 1.454 -7.221 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.090 2.130 -7.849 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.050 1.020 -8.503 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.220 0.422 -6.428 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.006 0.622 -5.479 0.00 0.00 O+0 HETATM 21 N UNK 0 -1.774 -1.009 -6.710 0.00 0.00 N+0 HETATM 22 C UNK 0 -2.298 -1.901 -5.813 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.721 -2.325 -6.545 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.310 -3.134 -5.630 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.765 -3.218 -5.478 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.082 -4.242 -6.088 0.00 0.00 O+0 HETATM 27 N UNK 0 -0.861 -3.323 -4.372 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.583 -4.609 -3.727 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.051 -5.624 -4.696 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.955 -5.056 -3.260 0.00 0.00 C+0 HETATM 31 C UNK 0 0.395 -4.378 -2.652 0.00 0.00 C+0 HETATM 32 O UNK 0 1.576 -4.137 -2.965 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.045 -4.374 -1.275 0.00 0.00 N+0 HETATM 34 C UNK 0 0.856 -4.106 -0.167 0.00 0.00 C+0 HETATM 35 C UNK 0 2.169 -3.538 -0.578 0.00 0.00 C+0 HETATM 36 C UNK 0 1.047 -5.408 0.557 0.00 0.00 C+0 HETATM 37 C UNK 0 0.145 -3.212 0.787 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.023 -3.530 1.140 0.00 0.00 O+0 HETATM 39 N UNK 0 0.678 -1.980 1.283 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.163 -1.140 2.116 0.00 0.00 C+0 HETATM 41 C UNK 0 0.237 0.275 1.669 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.854 1.281 1.790 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.963 0.837 0.794 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.307 2.573 1.236 0.00 0.00 C+0 HETATM 45 C UNK 0 0.493 -1.171 3.495 0.00 0.00 C+0 HETATM 46 O UNK 0 1.561 -1.699 3.661 0.00 0.00 O+0 HETATM 47 N UNK 0 -0.236 -0.534 4.571 0.00 0.00 N+0 HETATM 48 C UNK 0 0.241 -0.468 5.939 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.561 -1.166 6.833 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.179 -0.318 7.947 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.834 -1.338 8.819 0.00 0.00 C+0 HETATM 52 N UNK 0 -0.910 -2.081 9.636 0.00 0.00 N+0 HETATM 53 O UNK 0 -3.037 -1.581 8.847 0.00 0.00 O+0 HETATM 54 C UNK 0 0.415 1.175 6.292 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.488 1.614 5.817 0.00 0.00 O+0 HETATM 56 N UNK 0 1.621 1.257 6.931 0.00 0.00 N+0 HETATM 57 C UNK 0 2.837 1.380 7.578 0.00 0.00 C+0 HETATM 58 C UNK 0 3.079 -0.074 7.986 0.00 0.00 C+0 HETATM 59 O UNK 0 2.151 -0.669 8.338 0.00 0.00 O+0 HETATM 60 N UNK 0 4.474 -0.464 7.703 0.00 0.00 N+0 HETATM 61 C UNK 0 4.744 -1.764 7.364 0.00 0.00 C+0 HETATM 62 C UNK 0 6.326 -1.797 7.179 0.00 0.00 C+0 HETATM 63 C UNK 0 4.370 -1.768 5.747 0.00 0.00 C+0 HETATM 64 C UNK 0 4.397 -3.087 7.725 0.00 0.00 C+0 HETATM 65 O UNK 0 5.228 -3.970 8.147 0.00 0.00 O+0 HETATM 66 N UNK 0 3.043 -3.550 7.614 0.00 0.00 N+0 HETATM 67 C UNK 0 2.418 -4.769 7.538 0.00 0.00 C+0 HETATM 68 C UNK 0 2.348 -5.667 8.690 0.00 0.00 C+0 HETATM 69 C UNK 0 3.506 -5.515 6.574 0.00 0.00 C+0 HETATM 70 C UNK 0 1.265 -4.839 6.590 0.00 0.00 C+0 HETATM 71 O UNK 0 1.325 -4.103 5.580 0.00 0.00 O+0 HETATM 72 N UNK 0 0.144 -5.694 6.763 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.839 -5.774 5.666 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.009 -7.262 5.356 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.104 -5.111 6.009 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.718 -5.439 7.049 0.00 0.00 O+0 HETATM 77 N UNK 0 -2.573 -4.056 5.153 0.00 0.00 N+0 HETATM 78 C UNK 0 -3.712 -3.342 5.524 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.809 -4.548 5.565 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.310 -2.400 4.548 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.956 -2.815 3.574 0.00 0.00 O+0 HETATM 82 N UNK 0 -4.085 -0.995 4.812 0.00 0.00 N+0 HETATM 83 C UNK 0 -4.779 -0.005 4.042 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.186 -0.116 4.738 0.00 0.00 C+0 HETATM 85 C UNK 0 -4.923 -0.448 2.622 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.198 1.341 4.225 0.00 0.00 C+0 HETATM 87 O UNK 0 -3.276 1.404 5.082 0.00 0.00 O+0 HETATM 88 N UNK 0 -4.658 2.459 3.498 0.00 0.00 N+0 HETATM 89 C UNK 0 -5.942 2.474 2.765 0.00 0.00 C+0 HETATM 90 C UNK 0 -6.470 3.825 3.320 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.258 4.605 3.739 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.128 3.726 3.141 0.00 0.00 C+0 HETATM 93 C UNK 0 -2.863 4.174 3.706 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.498 3.813 4.837 0.00 0.00 O+0 HETATM 95 N UNK 0 -2.014 5.026 2.953 0.00 0.00 N+0 HETATM 96 C UNK 0 -0.748 5.571 3.405 0.00 0.00 C+0 HETATM 97 C UNK 0 -0.945 6.834 4.186 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.066 4.560 4.355 0.00 0.00 C+0 HETATM 99 C UNK 0 0.101 5.779 2.246 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.383 5.833 1.083 0.00 0.00 O+0 HETATM 101 N UNK 0 1.555 5.869 2.328 0.00 0.00 N+0 HETATM 102 C UNK 0 2.254 5.899 1.122 0.00 0.00 C+0 HETATM 103 C UNK 0 3.757 6.250 1.576 0.00 0.00 C+0 HETATM 104 C UNK 0 1.937 6.903 0.082 0.00 0.00 C+0 HETATM 105 C UNK 0 2.595 4.545 0.492 0.00 0.00 C+0 HETATM 106 O UNK 0 3.234 3.761 1.221 0.00 0.00 O+0 HETATM 107 N UNK 0 2.216 4.275 -0.823 0.00 0.00 N+0 HETATM 108 C UNK 0 2.702 3.192 -1.616 0.00 0.00 C+0 HETATM 109 C UNK 0 3.565 2.229 -0.866 0.00 0.00 C+0 HETATM 110 C UNK 0 3.685 3.968 -2.570 0.00 0.00 C+0 HETATM 111 C UNK 0 1.766 2.530 -2.529 0.00 0.00 C+0 HETATM 112 O UNK 0 0.648 3.034 -2.784 0.00 0.00 O+0 HETATM 113 N UNK 0 2.122 1.262 -3.021 0.00 0.00 N+0 HETATM 114 C UNK 0 1.589 0.194 -3.651 0.00 0.00 C+0 HETATM 115 C UNK 0 0.077 -0.001 -3.440 0.00 0.00 C+0 HETATM 116 C UNK 0 -0.273 -0.545 -2.109 0.00 0.00 C+0 HETATM 117 C UNK 0 -1.737 -0.885 -2.052 0.00 0.00 C+0 HETATM 118 N UNK 0 -2.734 -0.018 -2.499 0.00 0.00 N+0 HETATM 119 O UNK 0 -2.063 -1.970 -1.575 0.00 0.00 O+0 HETATM 120 C UNK 0 1.839 -0.131 -5.022 0.00 0.00 C+0 HETATM 121 O UNK 0 1.575 0.644 -5.968 0.00 0.00 O+0 HETATM 122 N UNK 0 2.432 -1.429 -5.380 0.00 0.00 N+0 HETATM 123 C UNK 0 2.583 -1.679 -6.790 0.00 0.00 C+0 HETATM 124 C UNK 0 4.162 -1.902 -6.926 0.00 0.00 C+0 HETATM 125 O UNK 0 4.387 -2.785 -7.925 0.00 0.00 O+0 HETATM 126 C UNK 0 2.009 -2.967 -7.309 0.00 0.00 C+0 HETATM 127 C UNK 0 1.617 -2.718 -8.743 0.00 0.00 C+0 HETATM 128 C UNK 0 1.954 -1.734 -9.612 0.00 0.00 C+0 HETATM 129 N UNK 0 1.003 -1.597 -10.590 0.00 0.00 N+0 HETATM 130 C UNK 0 -0.017 -2.555 -10.309 0.00 0.00 C+0 HETATM 131 C UNK 0 -1.194 -2.786 -10.899 0.00 0.00 C+0 HETATM 132 C UNK 0 -2.051 -3.791 -10.407 0.00 0.00 C+0 HETATM 133 C UNK 0 -1.610 -4.525 -9.282 0.00 0.00 C+0 HETATM 134 C UNK 0 -0.411 -4.217 -8.714 0.00 0.00 C+0 HETATM 135 C UNK 0 0.395 -3.226 -9.196 0.00 0.00 C+0 HETATM 136 H UNK 0 3.551 4.198 -8.452 0.00 0.00 H+0 HETATM 137 H UNK 0 4.109 4.062 -6.743 0.00 0.00 H+0 HETATM 138 H UNK 0 4.519 5.569 -7.590 0.00 0.00 H+0 HETATM 139 H UNK 0 1.525 4.794 -8.776 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.667 5.152 -8.164 0.00 0.00 H+0 HETATM 141 H UNK 0 0.250 5.140 -5.210 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.460 5.237 -5.789 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.223 6.898 -8.376 0.00 0.00 H+0 HETATM 144 H UNK 0 0.481 9.172 -8.648 0.00 0.00 H+0 HETATM 145 H UNK 0 0.913 10.609 -6.669 0.00 0.00 H+0 HETATM 146 H UNK 0 0.647 9.648 -4.407 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.045 7.314 -4.125 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.543 3.118 -5.822 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.675 2.239 -6.888 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.469 1.573 -8.624 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.766 3.184 -8.053 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.767 0.296 -8.986 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.101 0.529 -8.276 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.966 1.884 -9.172 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.135 -1.068 -7.498 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.742 -1.470 -4.908 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.388 -2.972 -7.394 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.184 -1.415 -6.779 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.716 -2.528 -4.930 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.319 -2.513 -4.099 0.00 0.00 H+0 HETATM 161 H UNK 0 0.420 -6.438 -4.113 0.00 0.00 H+0 HETATM 162 H UNK 0 0.676 -5.221 -5.427 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.917 -6.116 -5.244 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.933 -5.763 -2.458 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.428 -5.530 -4.165 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.622 -4.152 -3.089 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.040 -4.531 -1.072 0.00 0.00 H+0 HETATM 168 H UNK 0 2.775 -4.423 -0.952 0.00 0.00 H+0 HETATM 169 H UNK 0 2.701 -3.255 0.363 0.00 0.00 H+0 HETATM 170 H UNK 0 2.163 -2.773 -1.343 0.00 0.00 H+0 HETATM 171 H UNK 0 0.076 -5.771 0.993 0.00 0.00 H+0 HETATM 172 H UNK 0 1.713 -5.172 1.433 0.00 0.00 H+0 HETATM 173 H UNK 0 1.551 -6.172 -0.061 0.00 0.00 H+0 HETATM 174 H UNK 0 1.608 -1.709 0.997 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.169 -1.345 2.265 0.00 0.00 H+0 HETATM 176 H UNK 0 0.971 0.693 2.530 0.00 0.00 H+0 HETATM 177 H UNK 0 0.876 0.350 0.835 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.301 1.446 2.754 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.045 -0.246 0.722 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.888 1.295 1.088 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.670 1.283 -0.212 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.073 3.275 0.935 0.00 0.00 H+0 HETATM 183 H UNK 0 0.240 2.268 0.295 0.00 0.00 H+0 HETATM 184 H UNK 0 0.457 2.944 1.948 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.189 -0.117 4.391 0.00 0.00 H+0 HETATM 186 H UNK 0 1.323 -0.734 5.906 0.00 0.00 H+0 HETATM 187 H UNK 0 0.029 -1.996 7.325 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.438 -1.773 6.437 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.476 0.306 8.443 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.022 0.238 7.422 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.275 -2.798 9.199 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.862 -1.894 10.631 0.00 0.00 H+0 HETATM 193 H UNK 0 1.064 1.961 7.978 0.00 0.00 H+0 HETATM 194 H UNK 0 3.423 1.288 6.406 0.00 0.00 H+0 HETATM 195 H UNK 0 3.422 2.148 7.854 0.00 0.00 H+0 HETATM 196 H UNK 0 5.198 0.268 7.939 0.00 0.00 H+0 HETATM 197 H UNK 0 6.609 -0.768 6.912 0.00 0.00 H+0 HETATM 198 H UNK 0 6.740 -2.118 8.137 0.00 0.00 H+0 HETATM 199 H UNK 0 6.480 -2.457 6.344 0.00 0.00 H+0 HETATM 200 H UNK 0 5.173 -2.312 5.262 0.00 0.00 H+0 HETATM 201 H UNK 0 4.331 -0.752 5.426 0.00 0.00 H+0 HETATM 202 H UNK 0 3.467 -2.341 5.733 0.00 0.00 H+0 HETATM 203 H UNK 0 2.349 -2.745 7.901 0.00 0.00 H+0 HETATM 204 H UNK 0 1.891 -6.660 8.333 0.00 0.00 H+0 HETATM 205 H UNK 0 3.351 -5.828 9.120 0.00 0.00 H+0 HETATM 206 H UNK 0 1.638 -5.225 9.456 0.00 0.00 H+0 HETATM 207 H UNK 0 2.928 -6.075 5.899 0.00 0.00 H+0 HETATM 208 H UNK 0 3.972 -4.655 6.019 0.00 0.00 H+0 HETATM 209 H UNK 0 4.207 -5.940 7.218 0.00 0.00 H+0 HETATM 210 H UNK 0 0.030 -6.206 7.640 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.385 -5.304 4.789 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.104 -7.839 6.296 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.810 -7.370 4.650 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.044 -7.566 4.878 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.991 -3.804 4.317 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.857 -2.987 6.538 0.00 0.00 H+0 HETATM 217 H UNK 0 -4.389 -5.380 4.988 0.00 0.00 H+0 HETATM 218 H UNK 0 -5.723 -4.201 5.118 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.948 -4.844 6.591 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.393 -0.717 5.515 0.00 0.00 H+0 HETATM 221 H UNK 0 -6.341 0.799 5.320 0.00 0.00 H+0 HETATM 222 H UNK 0 -6.051 -0.909 5.570 0.00 0.00 H+0 HETATM 223 H UNK 0 -6.927 -0.515 4.096 0.00 0.00 H+0 HETATM 224 H UNK 0 -4.150 -1.139 2.235 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.938 0.392 1.879 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.934 -0.931 2.484 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.591 1.649 3.101 0.00 0.00 H+0 HETATM 228 H UNK 0 -5.790 2.612 1.718 0.00 0.00 H+0 HETATM 229 H UNK 0 -7.111 3.613 4.204 0.00 0.00 H+0 HETATM 230 H UNK 0 -6.971 4.405 2.536 0.00 0.00 H+0 HETATM 231 H UNK 0 -5.095 4.543 4.845 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.131 5.588 3.322 0.00 0.00 H+0 HETATM 233 H UNK 0 -4.178 3.875 2.050 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.285 5.359 1.973 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.218 7.670 3.463 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.724 6.699 4.932 0.00 0.00 H+0 HETATM 237 H UNK 0 0.005 7.144 4.672 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.223 4.859 5.391 0.00 0.00 H+0 HETATM 239 H UNK 0 1.023 4.643 4.156 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.407 3.573 4.048 0.00 0.00 H+0 HETATM 241 H UNK 0 1.938 5.970 3.278 0.00 0.00 H+0 HETATM 242 H UNK 0 3.841 5.739 2.549 0.00 0.00 H+0 HETATM 243 H UNK 0 4.446 5.731 0.890 0.00 0.00 H+0 HETATM 244 H UNK 0 3.873 7.312 1.651 0.00 0.00 H+0 HETATM 245 H UNK 0 2.881 7.087 -0.528 0.00 0.00 H+0 HETATM 246 H UNK 0 1.159 6.565 -0.636 0.00 0.00 H+0 HETATM 247 H UNK 0 1.687 7.858 0.564 0.00 0.00 H+0 HETATM 248 H UNK 0 1.401 4.812 -1.244 0.00 0.00 H+0 HETATM 249 H UNK 0 4.058 1.537 -1.561 0.00 0.00 H+0 HETATM 250 H UNK 0 3.070 1.680 -0.071 0.00 0.00 H+0 HETATM 251 H UNK 0 4.432 2.850 -0.468 0.00 0.00 H+0 HETATM 252 H UNK 0 3.180 4.953 -2.798 0.00 0.00 H+0 HETATM 253 H UNK 0 4.631 4.107 -2.047 0.00 0.00 H+0 HETATM 254 H UNK 0 3.768 3.439 -3.504 0.00 0.00 H+0 HETATM 255 H UNK 0 3.277 1.176 -3.050 0.00 0.00 H+0 HETATM 256 H UNK 0 1.972 -0.730 -2.970 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.488 -0.257 -4.258 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.280 1.144 -3.263 0.00 0.00 H+0 HETATM 259 H UNK 0 0.238 -1.577 -2.056 0.00 0.00 H+0 HETATM 260 H UNK 0 0.120 -0.011 -1.289 0.00 0.00 H+0 HETATM 261 H UNK 0 -3.664 -0.427 -2.809 0.00 0.00 H+0 HETATM 262 H UNK 0 -2.656 1.013 -2.585 0.00 0.00 H+0 HETATM 263 H UNK 0 2.696 -2.077 -4.652 0.00 0.00 H+0 HETATM 264 H UNK 0 2.360 -0.842 -7.415 0.00 0.00 H+0 HETATM 265 H UNK 0 4.564 -0.898 -7.360 0.00 0.00 H+0 HETATM 266 H UNK 0 4.634 -1.968 -5.969 0.00 0.00 H+0 HETATM 267 H UNK 0 4.677 -2.526 -8.780 0.00 0.00 H+0 HETATM 268 H UNK 0 1.136 -3.253 -6.739 0.00 0.00 H+0 HETATM 269 H UNK 0 2.728 -3.768 -7.293 0.00 0.00 H+0 HETATM 270 H UNK 0 2.845 -1.111 -9.562 0.00 0.00 H+0 HETATM 271 H UNK 0 0.957 -0.944 -11.374 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.541 -2.239 -11.769 0.00 0.00 H+0 HETATM 273 H UNK 0 -3.030 -3.966 -10.814 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.289 -5.285 -8.901 0.00 0.00 H+0 HETATM 275 H UNK 0 -0.034 -4.834 -7.894 0.00 0.00 H+0 CONECT 1 2 136 137 138 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 139 CONECT 5 4 6 13 140 CONECT 6 5 7 141 142 CONECT 7 6 8 12 CONECT 8 7 9 143 CONECT 9 8 10 144 CONECT 10 9 11 145 CONECT 11 10 12 146 CONECT 12 11 7 147 CONECT 13 5 14 15 CONECT 14 13 CONECT 15 13 16 148 CONECT 16 15 17 18 19 CONECT 17 16 149 150 151 CONECT 18 16 152 153 154 CONECT 19 16 20 21 CONECT 20 19 CONECT 21 19 22 155 CONECT 22 21 23 25 156 CONECT 23 22 24 157 158 CONECT 24 23 159 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 160 CONECT 28 27 29 30 31 CONECT 29 28 161 162 163 CONECT 30 28 164 165 166 CONECT 31 28 32 33 CONECT 32 31 CONECT 33 31 34 167 CONECT 34 33 35 36 37 CONECT 35 34 168 169 170 CONECT 36 34 171 172 173 CONECT 37 34 38 39 CONECT 38 37 CONECT 39 37 40 174 CONECT 40 39 41 45 175 CONECT 41 40 42 176 177 CONECT 42 41 43 44 178 CONECT 43 42 179 180 181 CONECT 44 42 182 183 184 CONECT 45 40 46 47 CONECT 46 45 CONECT 47 45 48 185 CONECT 48 47 49 54 186 CONECT 49 48 50 187 188 CONECT 50 49 51 189 190 CONECT 51 50 52 53 CONECT 52 51 191 192 CONECT 53 51 CONECT 54 48 55 56 CONECT 55 54 CONECT 56 54 57 193 CONECT 57 56 58 194 195 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 196 CONECT 61 60 62 63 64 CONECT 62 61 197 198 199 CONECT 63 61 200 201 202 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 203 CONECT 67 66 68 69 70 CONECT 68 67 204 205 206 CONECT 69 67 207 208 209 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 210 CONECT 73 72 74 75 211 CONECT 74 73 212 213 214 CONECT 75 73 76 77 CONECT 76 75 CONECT 77 75 78 215 CONECT 78 77 79 80 216 CONECT 79 78 217 218 219 CONECT 80 78 81 82 CONECT 81 80 CONECT 82 80 83 220 CONECT 83 82 84 85 86 CONECT 84 83 221 222 223 CONECT 85 83 224 225 226 CONECT 86 83 87 88 CONECT 87 86 CONECT 88 86 89 92 CONECT 89 88 90 227 228 CONECT 90 89 91 229 230 CONECT 91 90 92 231 232 CONECT 92 91 93 88 233 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 234 CONECT 96 95 97 98 99 CONECT 97 96 235 236 237 CONECT 98 96 238 239 240 CONECT 99 96 100 101 CONECT 100 99 CONECT 101 99 102 241 CONECT 102 101 103 104 105 CONECT 103 102 242 243 244 CONECT 104 102 245 246 247 CONECT 105 102 106 107 CONECT 106 105 CONECT 107 105 108 248 CONECT 108 107 109 110 111 CONECT 109 108 249 250 251 CONECT 110 108 252 253 254 CONECT 111 108 112 113 CONECT 112 111 CONECT 113 111 114 255 CONECT 114 113 115 120 256 CONECT 115 114 116 257 258 CONECT 116 115 117 259 260 CONECT 117 116 118 119 CONECT 118 117 261 262 CONECT 119 117 CONECT 120 114 121 122 CONECT 121 120 CONECT 122 120 123 263 CONECT 123 122 124 126 264 CONECT 124 123 125 265 266 CONECT 125 124 267 CONECT 126 123 127 268 269 CONECT 127 126 128 135 CONECT 128 127 129 270 CONECT 129 128 130 271 CONECT 130 129 131 135 CONECT 131 130 132 272 CONECT 132 131 133 273 CONECT 133 132 134 274 CONECT 134 133 135 275 CONECT 135 134 127 130 CONECT 136 1 CONECT 137 1 CONECT 138 1 CONECT 139 4 CONECT 140 5 CONECT 141 6 CONECT 142 6 CONECT 143 8 CONECT 144 9 CONECT 145 10 CONECT 146 11 CONECT 147 12 CONECT 148 15 CONECT 149 17 CONECT 150 17 CONECT 151 17 CONECT 152 18 CONECT 153 18 CONECT 154 18 CONECT 155 21 CONECT 156 22 CONECT 157 23 CONECT 158 23 CONECT 159 24 CONECT 160 27 CONECT 161 29 CONECT 162 29 CONECT 163 29 CONECT 164 30 CONECT 165 30 CONECT 166 30 CONECT 167 33 CONECT 168 35 CONECT 169 35 CONECT 170 35 CONECT 171 36 CONECT 172 36 CONECT 173 36 CONECT 174 39 CONECT 175 40 CONECT 176 41 CONECT 177 41 CONECT 178 42 CONECT 179 43 CONECT 180 43 CONECT 181 43 CONECT 182 44 CONECT 183 44 CONECT 184 44 CONECT 185 47 CONECT 186 48 CONECT 187 49 CONECT 188 49 CONECT 189 50 CONECT 190 50 CONECT 191 52 CONECT 192 52 CONECT 193 56 CONECT 194 57 CONECT 195 57 CONECT 196 60 CONECT 197 62 CONECT 198 62 CONECT 199 62 CONECT 200 63 CONECT 201 63 CONECT 202 63 CONECT 203 66 CONECT 204 68 CONECT 205 68 CONECT 206 68 CONECT 207 69 CONECT 208 69 CONECT 209 69 CONECT 210 72 CONECT 211 73 CONECT 212 74 CONECT 213 74 CONECT 214 74 CONECT 215 77 CONECT 216 78 CONECT 217 79 CONECT 218 79 CONECT 219 79 CONECT 220 82 CONECT 221 84 CONECT 222 84 CONECT 223 84 CONECT 224 85 CONECT 225 85 CONECT 226 85 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 90 CONECT 231 91 CONECT 232 91 CONECT 233 92 CONECT 234 95 CONECT 235 97 CONECT 236 97 CONECT 237 97 CONECT 238 98 CONECT 239 98 CONECT 240 98 CONECT 241 101 CONECT 242 103 CONECT 243 103 CONECT 244 103 CONECT 245 104 CONECT 246 104 CONECT 247 104 CONECT 248 107 CONECT 249 109 CONECT 250 109 CONECT 251 109 CONECT 252 110 CONECT 253 110 CONECT 254 110 CONECT 255 113 CONECT 256 114 CONECT 257 115 CONECT 258 115 CONECT 259 116 CONECT 260 116 CONECT 261 118 CONECT 262 118 CONECT 263 122 CONECT 264 123 CONECT 265 124 CONECT 266 124 CONECT 267 125 CONECT 268 126 CONECT 269 126 CONECT 270 128 CONECT 271 129 CONECT 272 131 CONECT 273 132 CONECT 274 133 CONECT 275 134 MASTER 0 0 0 0 0 0 0 0 275 0 556 0 END SMILES for NP0022296 (Chrysospermin A)[H]OC([H])([H])[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])([H])C(=O)N([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])[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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([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] INCHI for NP0022296 (Chrysospermin A)InChI=1S/C90H140N22O23/c1-47(2)40-58(101-76(130)85(12,13)109-78(132)87(16,17)106-71(125)60(46-114)102-74(128)82(6,7)105-70(124)59(97-50(5)115)41-51-30-25-24-26-31-51)69(123)99-56(35-37-62(91)116)67(121)94-44-64(118)103-86(14,15)77(131)108-83(8,9)73(127)96-48(3)65(119)95-49(4)66(120)104-90(22,23)81(135)112-39-29-34-61(112)72(126)107-88(18,19)79(133)111-89(20,21)80(134)110-84(10,11)75(129)100-57(36-38-63(92)117)68(122)98-53(45-113)42-52-43-93-55-33-28-27-32-54(52)55/h24-28,30-33,43,47-49,53,56-61,93,113-114H,29,34-42,44-46H2,1-23H3,(H2,91,116)(H2,92,117)(H,94,121)(H,95,119)(H,96,127)(H,97,115)(H,98,122)(H,99,123)(H,100,129)(H,101,130)(H,102,128)(H,103,118)(H,104,120)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,132)(H,110,134)(H,111,133)/t48-,49+,53+,56+,57-,58+,59+,60-,61-/m0/s1 3D Structure for NP0022296 (Chrysospermin A) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C90H140N22O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1898.2410 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1897.04617 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-N-[({1-[(1-{[(1S)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-N-[({1-[(1-{[(1S)-1-{[(1R)-1-({1-[(2S)-2-{[1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-1-methylethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)ethyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)methyl]-2-[(2R)-2-(2-{2-[(2S)-2-{2-[(2R)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-3-hydroxypropanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)CC(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(=O)C(CC1=CC=CC=C1)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC1=CNC2=CC=CC=C12 | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H140N22O23/c1-47(2)40-58(101-76(130)85(12,13)109-78(132)87(16,17)106-71(125)60(46-114)102-74(128)82(6,7)105-70(124)59(97-50(5)115)41-51-30-25-24-26-31-51)69(123)99-56(35-37-62(91)116)67(121)94-44-64(118)103-86(14,15)77(131)108-83(8,9)73(127)96-48(3)65(119)95-49(4)66(120)104-90(22,23)81(135)112-39-29-34-61(112)72(126)107-88(18,19)79(133)111-89(20,21)80(134)110-84(10,11)75(129)100-57(36-38-63(92)117)68(122)98-53(45-113)42-52-43-93-55-33-28-27-32-54(52)55/h24-28,30-33,43,47-49,53,56-61,93,113-114H,29,34-42,44-46H2,1-23H3,(H2,91,116)(H2,92,117)(H,94,121)(H,95,119)(H,96,127)(H,97,115)(H,98,122)(H,99,123)(H,100,129)(H,101,130)(H,102,128)(H,103,118)(H,104,120)(H,105,124)(H,106,125)(H,107,126)(H,108,131)(H,109,132)(H,110,134)(H,111,133) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GIZISGRBTRFGIJ-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA002300 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444764 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583736 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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