Showing NP-Card for Divercin V41 (NP0023853)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:53:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023853 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Divercin V41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Divercin V41 is found in Carnobacterium and Carnobacterium divergens. It was first documented in 1998 (PMID: 9802025). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(6-amino-2-{[(3S)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-{[(1-{[2-(4-hydroxyphenyl)-1-{[1-(methyl-C-hydroxycarbonimidoyl)-2-(methyldisulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023853 (Divercin V41)Mrv1652307042108213D 164166 0 0 0 0 999 V2000 18.5803 -0.9026 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2114 -1.3356 0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1725 -0.6854 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5288 0.3578 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7715 -1.0912 0.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5539 -2.5685 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1822 -3.1221 -1.8060 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2737 -3.1502 -1.9281 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9798 -4.7168 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8773 -0.2726 -0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 0.1495 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4532 -0.2371 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 0.9748 -0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1167 2.3578 -1.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5751 3.1451 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8536 3.0948 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2956 3.8617 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 4.7221 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8307 5.4913 3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 4.7794 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6793 3.9997 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 0.9958 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 0.8040 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 0.6452 -1.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.7594 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7070 0.8299 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 0.8780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.8438 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.9713 -0.9308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9676 0.9491 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.0442 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.1207 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.0613 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2595 0.8138 0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9337 1.8867 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.7025 2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.9595 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 0.3927 -1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.3540 -2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.0414 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -0.2955 -3.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9865 -0.9503 -3.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.3154 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.9094 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -1.0686 -1.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9704 -2.5229 -1.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1544 -3.3267 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -3.5989 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2248 -4.3799 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -4.9467 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4439 -5.7405 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -4.6597 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -3.8795 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.3892 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -0.0225 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 -0.4199 -1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 0.6712 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9970 0.4383 1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1218 -0.8657 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.5887 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 -2.8254 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 -3.3245 3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 -4.5824 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4762 -2.6237 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3281 -1.4250 2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5099 0.5597 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 1.4013 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5231 2.4139 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8927 1.0343 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3129 2.0913 -1.9029 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3190 2.3115 -2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8442 3.3708 -3.9408 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1074 4.6595 -3.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9115 5.1611 -2.5861 N 0 0 2 0 0 0 0 0 0 0 0 0 -12.9458 1.1405 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5019 -0.0318 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0488 -1.1416 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5354 -0.1502 1.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1363 1.0737 2.0659 N 0 0 1 0 0 0 0 0 0 0 0 0 -13.9704 -0.8196 2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9889 0.1233 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3535 -2.0304 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.6329 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8037 -1.7161 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -0.7133 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6707 0.2078 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1581 -1.3982 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0992 -1.2293 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9244 -2.2019 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4286 -0.9983 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9694 -3.1253 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4539 -2.7382 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7831 -5.5499 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5865 -4.9363 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0788 -4.5572 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0962 0.0145 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3359 0.4938 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 2.3248 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 2.9498 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5814 2.4119 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 3.8092 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 5.0934 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3816 5.4608 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 4.1019 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.1906 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 1.4630 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.8504 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.0935 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 1.9159 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 0.8433 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.1936 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 0.7625 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.1687 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 2.2439 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.0074 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.1825 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -1.0214 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.4662 -4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -1.9968 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 -0.9361 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -2.9366 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -2.8006 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.1469 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 -4.5711 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2620 -5.3137 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -5.1210 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -3.6834 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -0.1356 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9523 1.8351 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.9039 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 1.1357 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -1.1916 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.3807 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 -5.4075 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4408 -3.0685 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2255 -0.8245 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -0.3090 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8833 0.0624 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 3.0227 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2593 1.6978 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3659 2.6124 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1655 1.3453 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0232 3.5870 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7173 3.0332 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9357 4.5669 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4020 5.4751 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1755 5.3793 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4835 4.4957 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2311 2.0682 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3250 -0.8824 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4478 1.8314 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0693 1.2704 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8325 -1.0295 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6368 -0.3007 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4672 1.1233 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1215 0.2955 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0069 -2.7315 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -0.5923 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -2.1069 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -1.4198 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -2.5500 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 -1.5692 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0013 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 0.1973 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 57 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 25 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 21 15 1 0 0 0 0 53 47 1 0 0 0 0 65 59 1 0 0 0 0 1 86 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 2 89 1 0 0 0 0 5 90 1 1 0 0 0 6 91 1 0 0 0 0 6 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 9 95 1 0 0 0 0 10 96 1 0 0 0 0 13 97 1 6 0 0 0 14 98 1 0 0 0 0 14 99 1 0 0 0 0 16100 1 0 0 0 0 17101 1 0 0 0 0 19102 1 0 0 0 0 20103 1 0 0 0 0 21104 1 0 0 0 0 22105 1 0 0 0 0 25106 1 1 0 0 0 26107 1 0 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 30110 1 0 0 0 0 33111 1 1 0 0 0 34112 1 0 0 0 0 34113 1 0 0 0 0 36114 1 0 0 0 0 36115 1 0 0 0 0 38116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 45120 1 6 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 48123 1 0 0 0 0 49124 1 0 0 0 0 51125 1 0 0 0 0 52126 1 0 0 0 0 53127 1 0 0 0 0 54128 1 0 0 0 0 57129 1 1 0 0 0 58130 1 0 0 0 0 58131 1 0 0 0 0 60132 1 0 0 0 0 61133 1 0 0 0 0 63134 1 0 0 0 0 64135 1 0 0 0 0 65136 1 0 0 0 0 66137 1 0 0 0 0 69138 1 6 0 0 0 70139 1 0 0 0 0 70140 1 0 0 0 0 71141 1 0 0 0 0 71142 1 0 0 0 0 72143 1 0 0 0 0 72144 1 0 0 0 0 73145 1 0 0 0 0 73146 1 0 0 0 0 74147 1 0 0 0 0 74148 1 0 0 0 0 75149 1 0 0 0 0 78150 1 6 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 80153 1 1 0 0 0 81154 1 0 0 0 0 81155 1 0 0 0 0 81156 1 0 0 0 0 82157 1 0 0 0 0 83158 1 1 0 0 0 84159 1 0 0 0 0 84160 1 0 0 0 0 84161 1 0 0 0 0 85162 1 0 0 0 0 85163 1 0 0 0 0 85164 1 0 0 0 0 M END 3D MOL for NP0023853 (Divercin V41)RDKit 3D 164166 0 0 0 0 0 0 0 0999 V2000 18.5803 -0.9026 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2114 -1.3356 0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1725 -0.6854 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5288 0.3578 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7715 -1.0912 0.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5539 -2.5685 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1822 -3.1221 -1.8060 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2737 -3.1502 -1.9281 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9798 -4.7168 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8773 -0.2726 -0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 0.1495 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4532 -0.2371 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 0.9748 -0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1167 2.3578 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5751 3.1451 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8536 3.0948 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2956 3.8617 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 4.7221 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8307 5.4913 3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 4.7794 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6793 3.9997 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 0.9958 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 0.8040 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 0.6452 -1.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.7594 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7070 0.8299 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 0.8780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.8438 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.9713 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 0.9491 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.0442 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.1207 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.0613 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2595 0.8138 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.8867 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.7025 2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.9595 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 0.3927 -1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.3540 -2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.0414 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -0.2955 -3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -0.9503 -3.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.3154 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.9094 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -1.0686 -1.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9704 -2.5229 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -3.3267 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -3.5989 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2248 -4.3799 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -4.9467 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4439 -5.7405 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -4.6597 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -3.8795 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.3892 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -0.0225 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 -0.4199 -1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 0.6712 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9970 0.4383 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 -0.8657 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.5887 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 -2.8254 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 -3.3245 3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 -4.5824 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4762 -2.6237 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3281 -1.4250 2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5099 0.5597 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 1.4013 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5231 2.4139 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8927 1.0343 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3129 2.0913 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3190 2.3115 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8442 3.3708 -3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1074 4.6595 -3.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9115 5.1611 -2.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9458 1.1405 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5019 -0.0318 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0488 -1.1416 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5354 -0.1502 1.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1363 1.0737 2.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9704 -0.8196 2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9889 0.1233 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3535 -2.0304 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.6329 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8037 -1.7161 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -0.7133 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6707 0.2078 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1581 -1.3982 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0992 -1.2293 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9244 -2.2019 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4286 -0.9983 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9694 -3.1253 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4539 -2.7382 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7831 -5.5499 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5865 -4.9363 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0788 -4.5572 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0962 0.0145 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3359 0.4938 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 2.3248 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 2.9498 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5814 2.4119 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 3.8092 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 5.0934 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3816 5.4608 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 4.1019 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.1906 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 1.4630 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.8504 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.0935 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 1.9159 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 0.8433 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.1936 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 0.7625 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.1687 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 2.2439 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.0074 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.1825 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -1.0214 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.4662 -4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -1.9968 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 -0.9361 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -2.9366 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -2.8006 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.1469 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 -4.5711 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2620 -5.3137 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -5.1210 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -3.6834 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -0.1356 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9523 1.8351 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.9039 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 1.1357 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -1.1916 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.3807 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 -5.4075 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4408 -3.0685 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2255 -0.8245 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -0.3090 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8833 0.0624 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 3.0227 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2593 1.6978 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3659 2.6124 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1655 1.3453 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0232 3.5870 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7173 3.0332 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9357 4.5669 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4020 5.4751 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1755 5.3793 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4835 4.4957 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2311 2.0682 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3250 -0.8824 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4478 1.8314 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0693 1.2704 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8325 -1.0295 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6368 -0.3007 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4672 1.1233 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1215 0.2955 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0069 -2.7315 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -0.5923 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -2.1069 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -1.4198 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -2.5500 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 -1.5692 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0013 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 0.1973 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 13 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 33 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 50 52 1 0 52 53 2 0 45 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 62 64 1 0 64 65 2 0 57 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 69 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 80 82 1 0 25 83 1 0 83 84 1 0 83 85 1 0 21 15 1 0 53 47 1 0 65 59 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 5 90 1 1 6 91 1 0 6 92 1 0 9 93 1 0 9 94 1 0 9 95 1 0 10 96 1 0 13 97 1 6 14 98 1 0 14 99 1 0 16100 1 0 17101 1 0 19102 1 0 20103 1 0 21104 1 0 22105 1 0 25106 1 1 26107 1 0 29108 1 0 29109 1 0 30110 1 0 33111 1 1 34112 1 0 34113 1 0 36114 1 0 36115 1 0 38116 1 0 41117 1 0 41118 1 0 42119 1 0 45120 1 6 46121 1 0 46122 1 0 48123 1 0 49124 1 0 51125 1 0 52126 1 0 53127 1 0 54128 1 0 57129 1 1 58130 1 0 58131 1 0 60132 1 0 61133 1 0 63134 1 0 64135 1 0 65136 1 0 66137 1 0 69138 1 6 70139 1 0 70140 1 0 71141 1 0 71142 1 0 72143 1 0 72144 1 0 73145 1 0 73146 1 0 74147 1 0 74148 1 0 75149 1 0 78150 1 6 79151 1 0 79152 1 0 80153 1 1 81154 1 0 81155 1 0 81156 1 0 82157 1 0 83158 1 1 84159 1 0 84160 1 0 84161 1 0 85162 1 0 85163 1 0 85164 1 0 M END 3D SDF for NP0023853 (Divercin V41)Mrv1652307042108213D 164166 0 0 0 0 999 V2000 18.5803 -0.9026 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2114 -1.3356 0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1725 -0.6854 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5288 0.3578 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7715 -1.0912 0.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5539 -2.5685 -0.2327 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1822 -3.1221 -1.8060 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2737 -3.1502 -1.9281 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9798 -4.7168 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8773 -0.2726 -0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 0.1495 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4532 -0.2371 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 0.9748 -0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1167 2.3578 -1.1126 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5751 3.1451 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8536 3.0948 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2956 3.8617 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 4.7221 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8307 5.4913 3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 4.7794 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6793 3.9997 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 0.9958 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 0.8040 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 0.6452 -1.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.7594 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7070 0.8299 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 0.8780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.8438 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.9713 -0.9308 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9676 0.9491 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.0442 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.1207 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.0613 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2595 0.8138 0.8228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9337 1.8867 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.7025 2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.9595 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 0.3927 -1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.3540 -2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.0414 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -0.2955 -3.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9865 -0.9503 -3.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.3154 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.9094 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -1.0686 -1.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9704 -2.5229 -1.7572 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1544 -3.3267 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -3.5989 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2248 -4.3799 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -4.9467 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4439 -5.7405 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -4.6597 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -3.8795 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.3892 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -0.0225 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 -0.4199 -1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 0.6712 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9970 0.4383 1.4779 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1218 -0.8657 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.5887 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 -2.8254 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 -3.3245 3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 -4.5824 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4762 -2.6237 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3281 -1.4250 2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5099 0.5597 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 1.4013 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5231 2.4139 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8927 1.0343 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3129 2.0913 -1.9029 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.3190 2.3115 -2.9977 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8442 3.3708 -3.9408 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.1074 4.6595 -3.2278 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9115 5.1611 -2.5861 N 0 0 2 0 0 0 0 0 0 0 0 0 -12.9458 1.1405 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5019 -0.0318 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0488 -1.1416 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5354 -0.1502 1.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1363 1.0737 2.0659 N 0 0 1 0 0 0 0 0 0 0 0 0 -13.9704 -0.8196 2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9889 0.1233 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3535 -2.0304 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.6329 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8037 -1.7161 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -0.7133 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6707 0.2078 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1581 -1.3982 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0992 -1.2293 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9244 -2.2019 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4286 -0.9983 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9694 -3.1253 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4539 -2.7382 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7831 -5.5499 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5865 -4.9363 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0788 -4.5572 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0962 0.0145 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3359 0.4938 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 2.3248 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 2.9498 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5814 2.4119 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 3.8092 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 5.0934 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3816 5.4608 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 4.1019 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.1906 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 1.4630 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.8504 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.0935 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 1.9159 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 0.8433 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.1936 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 0.7625 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.1687 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 2.2439 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.0074 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.1825 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -1.0214 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.4662 -4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -1.9968 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 -0.9361 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -2.9366 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -2.8006 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.1469 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 -4.5711 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2620 -5.3137 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -5.1210 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -3.6834 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -0.1356 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9523 1.8351 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.9039 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 1.1357 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -1.1916 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.3807 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 -5.4075 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4408 -3.0685 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2255 -0.8245 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -0.3090 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8833 0.0624 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 3.0227 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2593 1.6978 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3659 2.6124 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1655 1.3453 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0232 3.5870 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7173 3.0332 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9357 4.5669 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4020 5.4751 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1755 5.3793 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4835 4.4957 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2311 2.0682 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3250 -0.8824 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4478 1.8314 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0693 1.2704 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8325 -1.0295 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6368 -0.3007 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4672 1.1233 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1215 0.2955 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0069 -2.7315 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -0.5923 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -2.1069 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -1.4198 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -2.5500 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 -1.5692 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0013 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 0.1973 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 13 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 45 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 2 0 0 0 0 57 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 25 83 1 0 0 0 0 83 84 1 0 0 0 0 83 85 1 0 0 0 0 21 15 1 0 0 0 0 53 47 1 0 0 0 0 65 59 1 0 0 0 0 1 86 1 0 0 0 0 1 87 1 0 0 0 0 1 88 1 0 0 0 0 2 89 1 0 0 0 0 5 90 1 1 0 0 0 6 91 1 0 0 0 0 6 92 1 0 0 0 0 9 93 1 0 0 0 0 9 94 1 0 0 0 0 9 95 1 0 0 0 0 10 96 1 0 0 0 0 13 97 1 6 0 0 0 14 98 1 0 0 0 0 14 99 1 0 0 0 0 16100 1 0 0 0 0 17101 1 0 0 0 0 19102 1 0 0 0 0 20103 1 0 0 0 0 21104 1 0 0 0 0 22105 1 0 0 0 0 25106 1 1 0 0 0 26107 1 0 0 0 0 29108 1 0 0 0 0 29109 1 0 0 0 0 30110 1 0 0 0 0 33111 1 1 0 0 0 34112 1 0 0 0 0 34113 1 0 0 0 0 36114 1 0 0 0 0 36115 1 0 0 0 0 38116 1 0 0 0 0 41117 1 0 0 0 0 41118 1 0 0 0 0 42119 1 0 0 0 0 45120 1 6 0 0 0 46121 1 0 0 0 0 46122 1 0 0 0 0 48123 1 0 0 0 0 49124 1 0 0 0 0 51125 1 0 0 0 0 52126 1 0 0 0 0 53127 1 0 0 0 0 54128 1 0 0 0 0 57129 1 1 0 0 0 58130 1 0 0 0 0 58131 1 0 0 0 0 60132 1 0 0 0 0 61133 1 0 0 0 0 63134 1 0 0 0 0 64135 1 0 0 0 0 65136 1 0 0 0 0 66137 1 0 0 0 0 69138 1 6 0 0 0 70139 1 0 0 0 0 70140 1 0 0 0 0 71141 1 0 0 0 0 71142 1 0 0 0 0 72143 1 0 0 0 0 72144 1 0 0 0 0 73145 1 0 0 0 0 73146 1 0 0 0 0 74147 1 0 0 0 0 74148 1 0 0 0 0 75149 1 0 0 0 0 78150 1 6 0 0 0 79151 1 0 0 0 0 79152 1 0 0 0 0 80153 1 1 0 0 0 81154 1 0 0 0 0 81155 1 0 0 0 0 81156 1 0 0 0 0 82157 1 0 0 0 0 83158 1 1 0 0 0 84159 1 0 0 0 0 84160 1 0 0 0 0 84161 1 0 0 0 0 85162 1 0 0 0 0 85163 1 0 0 0 0 85164 1 0 0 0 0 M END > <DATABASE_ID> NP0023853 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([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])([H])[H])C([H])([H])SSC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C55H79N13O15S2/c1-29(2)47(55(83)66-40(24-33-13-19-36(72)20-14-33)53(81)67-42(28-85-84-5)48(76)59-4)68-45(75)27-61-50(78)41(25-43(57)73)62-44(74)26-60-49(77)38(22-31-9-15-34(70)16-10-31)64-52(80)39(23-32-11-17-35(71)18-12-32)65-51(79)37(8-6-7-21-56)63-54(82)46(58)30(3)69/h9-20,29-30,37-42,46-47,69-72H,6-8,21-28,56,58H2,1-5H3,(H2,57,73)(H,59,76)(H,60,77)(H,61,78)(H,62,74)(H,63,82)(H,64,80)(H,65,79)(H,66,83)(H,67,81)(H,68,75)/t30-,37-,38+,39-,40-,41-,42-,46+,47-/m0/s1 > <INCHI_KEY> UGRHRSSMRJQGMG-XYCYVNRRSA-N > <FORMULA> C55H79N13O15S2 > <MOLECULAR_WEIGHT> 1226.43 > <EXACT_MASS> 1225.526001244 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 164 > <JCHEM_AVERAGE_POLARIZABILITY> 128.18685739940565 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R,3S)-2-amino-3-hydroxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-{[(1R)-1-(methylcarbamoyl)-2-(methyldisulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide > <ALOGPS_LOGP> 0.70 > <JCHEM_LOGP> -5.007916689091216 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 2 > <JCHEM_PKA> 9.455103875274178 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.009256873125105 > <JCHEM_PKA_STRONGEST_BASIC> 10.395718306526971 > <JCHEM_POLAR_SURFACE_AREA> 467.0499999999999 > <JCHEM_REFRACTIVITY> 314.34479999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R,3S)-2-amino-3-hydroxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-{[(1R)-1-(methylcarbamoyl)-2-(methyldisulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023853 (Divercin V41)RDKit 3D 164166 0 0 0 0 0 0 0 0999 V2000 18.5803 -0.9026 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2114 -1.3356 0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 16.1725 -0.6854 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5288 0.3578 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7715 -1.0912 0.0572 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5539 -2.5685 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1822 -3.1221 -1.8060 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2737 -3.1502 -1.9281 S 0 0 0 0 0 0 0 0 0 0 0 0 17.9798 -4.7168 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8773 -0.2726 -0.7118 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 0.1495 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4532 -0.2371 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6151 0.9748 -0.7655 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1167 2.3578 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5751 3.1451 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8536 3.0948 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2956 3.8617 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 4.7221 2.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8307 5.4913 3.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0900 4.7794 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6793 3.9997 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 0.9958 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1183 0.8040 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0029 0.6452 -1.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 0.7594 0.3222 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7070 0.8299 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 0.8780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 0.8438 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.9713 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 0.9491 -0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 1.0442 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.1207 -2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.0613 -0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2595 0.8138 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 1.8867 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.7025 2.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 2.9595 1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 0.3927 -1.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.3540 -2.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 1.0414 -3.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -0.2955 -3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 -0.9503 -3.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 -0.3154 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 0.9094 -2.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -1.0686 -1.8561 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9704 -2.5229 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -3.3267 -1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 -3.5989 -2.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2248 -4.3799 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 -4.9467 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4439 -5.7405 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -4.6597 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -3.8795 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 -0.3892 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -0.0225 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8525 -0.4199 -1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1419 0.6712 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9970 0.4383 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1218 -0.8657 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.5887 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 -2.8254 2.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3160 -3.3245 3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 -4.5824 3.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4762 -2.6237 3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3281 -1.4250 2.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5099 0.5597 -0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5863 1.4013 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5231 2.4139 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8927 1.0343 -0.8918 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3129 2.0913 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3190 2.3115 -2.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8442 3.3708 -3.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1074 4.6595 -3.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9115 5.1611 -2.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9458 1.1405 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.5019 -0.0318 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0488 -1.1416 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5354 -0.1502 1.6504 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1363 1.0737 2.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9704 -0.8196 2.9175 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9889 0.1233 3.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3535 -2.0304 2.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7987 -0.6329 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8037 -1.7161 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -0.7133 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6707 0.2078 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1581 -1.3982 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0992 -1.2293 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9244 -2.2019 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4286 -0.9983 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9694 -3.1253 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4539 -2.7382 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7831 -5.5499 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5865 -4.9363 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0788 -4.5572 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0962 0.0145 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3359 0.4938 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 2.3248 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 2.9498 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5814 2.4119 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3113 3.8092 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7427 5.0934 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3816 5.4608 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6463 4.1019 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5314 1.1906 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 1.4630 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.8504 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.0935 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 1.9159 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 0.8433 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 2.1936 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 0.7625 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.1687 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 2.2439 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.0074 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -0.1825 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -1.0214 -4.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 0.4662 -4.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 -1.9968 -3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9081 -0.9361 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7423 -2.9366 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -2.8006 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -3.1469 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9844 -4.5711 -2.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2620 -5.3137 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -5.1210 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -3.6834 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -0.1356 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9523 1.8351 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0273 0.9039 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7659 1.1357 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 -1.1916 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -3.3807 3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5341 -5.4075 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4408 -3.0685 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2255 -0.8245 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6603 -0.3090 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8833 0.0624 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 3.0227 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2593 1.6978 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3659 2.6124 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1655 1.3453 -3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0232 3.5870 -4.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7173 3.0332 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9357 4.5669 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4020 5.4751 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1755 5.3793 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4835 4.4957 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2311 2.0682 0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3250 -0.8824 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4478 1.8314 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0693 1.2704 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8325 -1.0295 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6368 -0.3007 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4672 1.1233 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1215 0.2955 2.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0069 -2.7315 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -0.5923 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8280 -2.1069 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3690 -1.4198 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 -2.5500 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 -1.5692 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8805 -1.0013 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0531 0.1973 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 13 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 33 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 50 52 1 0 52 53 2 0 45 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 63 1 0 62 64 1 0 64 65 2 0 57 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 69 75 1 0 75 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 78 80 1 0 80 81 1 0 80 82 1 0 25 83 1 0 83 84 1 0 83 85 1 0 21 15 1 0 53 47 1 0 65 59 1 0 1 86 1 0 1 87 1 0 1 88 1 0 2 89 1 0 5 90 1 1 6 91 1 0 6 92 1 0 9 93 1 0 9 94 1 0 9 95 1 0 10 96 1 0 13 97 1 6 14 98 1 0 14 99 1 0 16100 1 0 17101 1 0 19102 1 0 20103 1 0 21104 1 0 22105 1 0 25106 1 1 26107 1 0 29108 1 0 29109 1 0 30110 1 0 33111 1 1 34112 1 0 34113 1 0 36114 1 0 36115 1 0 38116 1 0 41117 1 0 41118 1 0 42119 1 0 45120 1 6 46121 1 0 46122 1 0 48123 1 0 49124 1 0 51125 1 0 52126 1 0 53127 1 0 54128 1 0 57129 1 1 58130 1 0 58131 1 0 60132 1 0 61133 1 0 63134 1 0 64135 1 0 65136 1 0 66137 1 0 69138 1 6 70139 1 0 70140 1 0 71141 1 0 71142 1 0 72143 1 0 72144 1 0 73145 1 0 73146 1 0 74147 1 0 74148 1 0 75149 1 0 78150 1 6 79151 1 0 79152 1 0 80153 1 1 81154 1 0 81155 1 0 81156 1 0 82157 1 0 83158 1 1 84159 1 0 84160 1 0 84161 1 0 85162 1 0 85163 1 0 85164 1 0 M END PDB for NP0023853 (Divercin V41)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 18.580 -0.903 0.746 0.00 0.00 C+0 HETATM 2 N UNK 0 17.211 -1.336 0.755 0.00 0.00 N+0 HETATM 3 C UNK 0 16.172 -0.685 0.070 0.00 0.00 C+0 HETATM 4 O UNK 0 16.529 0.358 -0.592 0.00 0.00 O+0 HETATM 5 C UNK 0 14.771 -1.091 0.057 0.00 0.00 C+0 HETATM 6 C UNK 0 14.554 -2.568 -0.233 0.00 0.00 C+0 HETATM 7 S UNK 0 15.182 -3.122 -1.806 0.00 0.00 S+0 HETATM 8 S UNK 0 17.274 -3.150 -1.928 0.00 0.00 S+0 HETATM 9 C UNK 0 17.980 -4.717 -1.400 0.00 0.00 C+0 HETATM 10 N UNK 0 13.877 -0.273 -0.712 0.00 0.00 N+0 HETATM 11 C UNK 0 12.647 0.150 -0.112 0.00 0.00 C+0 HETATM 12 O UNK 0 12.453 -0.237 1.067 0.00 0.00 O+0 HETATM 13 C UNK 0 11.615 0.975 -0.766 0.00 0.00 C+0 HETATM 14 C UNK 0 12.117 2.358 -1.113 0.00 0.00 C+0 HETATM 15 C UNK 0 12.575 3.145 0.074 0.00 0.00 C+0 HETATM 16 C UNK 0 13.854 3.095 0.554 0.00 0.00 C+0 HETATM 17 C UNK 0 14.296 3.862 1.621 0.00 0.00 C+0 HETATM 18 C UNK 0 13.388 4.722 2.227 0.00 0.00 C+0 HETATM 19 O UNK 0 13.831 5.491 3.299 0.00 0.00 O+0 HETATM 20 C UNK 0 12.090 4.779 1.747 0.00 0.00 C+0 HETATM 21 C UNK 0 11.679 4.000 0.681 0.00 0.00 C+0 HETATM 22 N UNK 0 10.389 0.996 0.036 0.00 0.00 N+0 HETATM 23 C UNK 0 9.118 0.804 -0.437 0.00 0.00 C+0 HETATM 24 O UNK 0 9.003 0.645 -1.723 0.00 0.00 O+0 HETATM 25 C UNK 0 7.881 0.759 0.322 0.00 0.00 C+0 HETATM 26 N UNK 0 6.707 0.830 -0.536 0.00 0.00 N+0 HETATM 27 C UNK 0 5.379 0.878 0.002 0.00 0.00 C+0 HETATM 28 O UNK 0 5.133 0.844 1.216 0.00 0.00 O+0 HETATM 29 C UNK 0 4.242 0.971 -0.931 0.00 0.00 C+0 HETATM 30 N UNK 0 2.968 0.949 -0.251 0.00 0.00 N+0 HETATM 31 C UNK 0 1.774 1.044 -1.089 0.00 0.00 C+0 HETATM 32 O UNK 0 2.069 1.121 -2.312 0.00 0.00 O+0 HETATM 33 C UNK 0 0.398 1.061 -0.636 0.00 0.00 C+0 HETATM 34 C UNK 0 0.260 0.814 0.823 0.00 0.00 C+0 HETATM 35 C UNK 0 0.934 1.887 1.578 0.00 0.00 C+0 HETATM 36 N UNK 0 1.242 1.702 2.950 0.00 0.00 N+0 HETATM 37 O UNK 0 1.239 2.959 1.008 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.600 0.393 -1.410 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.852 0.354 -2.769 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.006 1.041 -3.526 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.871 -0.296 -3.555 0.00 0.00 C+0 HETATM 42 N UNK 0 -2.986 -0.950 -3.049 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.997 -0.315 -2.282 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.805 0.909 -2.007 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.202 -1.069 -1.856 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.970 -2.523 -1.757 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.154 -3.327 -1.338 0.00 0.00 C+0 HETATM 48 C UNK 0 -7.148 -3.599 -2.258 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.225 -4.380 -1.940 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.384 -4.947 -0.691 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.444 -5.740 -0.341 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.377 -4.660 0.211 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.280 -3.880 -0.062 0.00 0.00 C+0 HETATM 54 N UNK 0 -5.909 -0.389 -0.826 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.246 -0.023 -0.847 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.853 -0.420 -1.976 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.142 0.671 0.030 0.00 0.00 C+0 HETATM 58 C UNK 0 -7.997 0.438 1.478 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.122 -0.866 2.068 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.980 -1.589 2.357 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.082 -2.825 2.971 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.316 -3.325 3.288 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.434 -4.582 3.914 0.00 0.00 O+0 HETATM 64 C UNK 0 -9.476 -2.624 3.006 0.00 0.00 C+0 HETATM 65 C UNK 0 -9.328 -1.425 2.410 0.00 0.00 C+0 HETATM 66 N UNK 0 -9.510 0.560 -0.467 0.00 0.00 N+0 HETATM 67 C UNK 0 -10.586 1.401 -0.240 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.523 2.414 0.465 0.00 0.00 O+0 HETATM 69 C UNK 0 -11.893 1.034 -0.892 0.00 0.00 C+0 HETATM 70 C UNK 0 -12.313 2.091 -1.903 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.319 2.312 -2.998 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.844 3.371 -3.941 0.00 0.00 C+0 HETATM 73 C UNK 0 -12.107 4.660 -3.228 0.00 0.00 C+0 HETATM 74 N UNK 0 -10.912 5.161 -2.586 0.00 0.00 N+0 HETATM 75 N UNK 0 -12.946 1.141 0.154 0.00 0.00 N+0 HETATM 76 C UNK 0 -13.502 -0.032 0.647 0.00 0.00 C+0 HETATM 77 O UNK 0 -13.049 -1.142 0.158 0.00 0.00 O+0 HETATM 78 C UNK 0 -14.535 -0.150 1.650 0.00 0.00 C+0 HETATM 79 N UNK 0 -15.136 1.074 2.066 0.00 0.00 N+0 HETATM 80 C UNK 0 -13.970 -0.820 2.918 0.00 0.00 C+0 HETATM 81 C UNK 0 -12.989 0.123 3.558 0.00 0.00 C+0 HETATM 82 O UNK 0 -13.354 -2.030 2.619 0.00 0.00 O+0 HETATM 83 C UNK 0 7.799 -0.633 1.056 0.00 0.00 C+0 HETATM 84 C UNK 0 7.804 -1.716 0.001 0.00 0.00 C+0 HETATM 85 C UNK 0 8.987 -0.713 1.963 0.00 0.00 C+0 HETATM 86 H UNK 0 18.671 0.208 0.879 0.00 0.00 H+0 HETATM 87 H UNK 0 19.158 -1.398 1.583 0.00 0.00 H+0 HETATM 88 H UNK 0 19.099 -1.229 -0.181 0.00 0.00 H+0 HETATM 89 H UNK 0 16.924 -2.202 1.321 0.00 0.00 H+0 HETATM 90 H UNK 0 14.429 -0.998 1.153 0.00 0.00 H+0 HETATM 91 H UNK 0 14.969 -3.125 0.630 0.00 0.00 H+0 HETATM 92 H UNK 0 13.454 -2.738 -0.204 0.00 0.00 H+0 HETATM 93 H UNK 0 17.783 -5.550 -2.111 0.00 0.00 H+0 HETATM 94 H UNK 0 17.587 -4.936 -0.378 0.00 0.00 H+0 HETATM 95 H UNK 0 19.079 -4.557 -1.258 0.00 0.00 H+0 HETATM 96 H UNK 0 14.096 0.015 -1.672 0.00 0.00 H+0 HETATM 97 H UNK 0 11.336 0.494 -1.740 0.00 0.00 H+0 HETATM 98 H UNK 0 12.979 2.325 -1.796 0.00 0.00 H+0 HETATM 99 H UNK 0 11.338 2.950 -1.676 0.00 0.00 H+0 HETATM 100 H UNK 0 14.581 2.412 0.076 0.00 0.00 H+0 HETATM 101 H UNK 0 15.311 3.809 1.994 0.00 0.00 H+0 HETATM 102 H UNK 0 13.743 5.093 4.228 0.00 0.00 H+0 HETATM 103 H UNK 0 11.382 5.461 2.243 0.00 0.00 H+0 HETATM 104 H UNK 0 10.646 4.102 0.370 0.00 0.00 H+0 HETATM 105 H UNK 0 10.531 1.191 1.071 0.00 0.00 H+0 HETATM 106 H UNK 0 7.806 1.463 1.138 0.00 0.00 H+0 HETATM 107 H UNK 0 6.800 0.850 -1.573 0.00 0.00 H+0 HETATM 108 H UNK 0 4.282 0.094 -1.625 0.00 0.00 H+0 HETATM 109 H UNK 0 4.319 1.916 -1.538 0.00 0.00 H+0 HETATM 110 H UNK 0 2.911 0.843 0.758 0.00 0.00 H+0 HETATM 111 H UNK 0 0.085 2.194 -0.784 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.819 0.763 1.132 0.00 0.00 H+0 HETATM 113 H UNK 0 0.723 -0.169 1.117 0.00 0.00 H+0 HETATM 114 H UNK 0 0.730 2.244 3.680 0.00 0.00 H+0 HETATM 115 H UNK 0 1.991 1.007 3.187 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.308 -0.183 -0.803 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.269 -1.021 -4.245 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.230 0.466 -4.346 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.098 -1.997 -3.219 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.908 -0.936 -2.808 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.742 -2.937 -2.801 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.094 -2.801 -1.124 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.037 -3.147 -3.248 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.984 -4.571 -2.710 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.262 -5.314 0.065 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.496 -5.121 1.207 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.522 -3.683 0.660 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.333 -0.136 0.042 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.952 1.835 -0.091 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.027 0.904 1.875 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.766 1.136 1.998 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.994 -1.192 2.109 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.172 -3.381 3.205 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.534 -5.407 3.343 0.00 0.00 H+0 HETATM 135 H UNK 0 -10.441 -3.068 3.282 0.00 0.00 H+0 HETATM 136 H UNK 0 -10.226 -0.825 2.172 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.660 -0.309 -1.083 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.883 0.062 -1.343 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.620 3.023 -1.376 0.00 0.00 H+0 HETATM 140 H UNK 0 -13.259 1.698 -2.374 0.00 0.00 H+0 HETATM 141 H UNK 0 -10.366 2.612 -2.521 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.165 1.345 -3.555 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.023 3.587 -4.687 0.00 0.00 H+0 HETATM 144 H UNK 0 -12.717 3.033 -4.516 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.936 4.567 -2.513 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.402 5.475 -3.973 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.175 5.379 -3.317 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.483 4.496 -1.910 0.00 0.00 H+0 HETATM 149 H UNK 0 -13.231 2.068 0.499 0.00 0.00 H+0 HETATM 150 H UNK 0 -15.325 -0.882 1.286 0.00 0.00 H+0 HETATM 151 H UNK 0 -14.448 1.831 2.088 0.00 0.00 H+0 HETATM 152 H UNK 0 -16.069 1.270 1.765 0.00 0.00 H+0 HETATM 153 H UNK 0 -14.832 -1.030 3.582 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.637 -0.301 4.521 0.00 0.00 H+0 HETATM 155 H UNK 0 -13.467 1.123 3.749 0.00 0.00 H+0 HETATM 156 H UNK 0 -12.121 0.296 2.913 0.00 0.00 H+0 HETATM 157 H UNK 0 -14.007 -2.732 2.336 0.00 0.00 H+0 HETATM 158 H UNK 0 6.890 -0.592 1.644 0.00 0.00 H+0 HETATM 159 H UNK 0 8.828 -2.107 -0.079 0.00 0.00 H+0 HETATM 160 H UNK 0 7.369 -1.420 -0.965 0.00 0.00 H+0 HETATM 161 H UNK 0 7.187 -2.550 0.437 0.00 0.00 H+0 HETATM 162 H UNK 0 8.767 -1.569 2.684 0.00 0.00 H+0 HETATM 163 H UNK 0 9.880 -1.001 1.397 0.00 0.00 H+0 HETATM 164 H UNK 0 9.053 0.197 2.553 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 10 90 CONECT 6 5 7 91 92 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 93 94 95 CONECT 10 5 11 96 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 22 97 CONECT 14 13 15 98 99 CONECT 15 14 16 21 CONECT 16 15 17 100 CONECT 17 16 18 101 CONECT 18 17 19 20 CONECT 19 18 102 CONECT 20 18 21 103 CONECT 21 20 15 104 CONECT 22 13 23 105 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 83 106 CONECT 26 25 27 107 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 108 109 CONECT 30 29 31 110 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 38 111 CONECT 34 33 35 112 113 CONECT 35 34 36 37 CONECT 36 35 114 115 CONECT 37 35 CONECT 38 33 39 116 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 117 118 CONECT 42 41 43 119 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 54 120 CONECT 46 45 47 121 122 CONECT 47 46 48 53 CONECT 48 47 49 123 CONECT 49 48 50 124 CONECT 50 49 51 52 CONECT 51 50 125 CONECT 52 50 53 126 CONECT 53 52 47 127 CONECT 54 45 55 128 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 66 129 CONECT 58 57 59 130 131 CONECT 59 58 60 65 CONECT 60 59 61 132 CONECT 61 60 62 133 CONECT 62 61 63 64 CONECT 63 62 134 CONECT 64 62 65 135 CONECT 65 64 59 136 CONECT 66 57 67 137 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 75 138 CONECT 70 69 71 139 140 CONECT 71 70 72 141 142 CONECT 72 71 73 143 144 CONECT 73 72 74 145 146 CONECT 74 73 147 148 CONECT 75 69 76 149 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 80 150 CONECT 79 78 151 152 CONECT 80 78 81 82 153 CONECT 81 80 154 155 156 CONECT 82 80 157 CONECT 83 25 84 85 158 CONECT 84 83 159 160 161 CONECT 85 83 162 163 164 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 5 CONECT 91 6 CONECT 92 6 CONECT 93 9 CONECT 94 9 CONECT 95 9 CONECT 96 10 CONECT 97 13 CONECT 98 14 CONECT 99 14 CONECT 100 16 CONECT 101 17 CONECT 102 19 CONECT 103 20 CONECT 104 21 CONECT 105 22 CONECT 106 25 CONECT 107 26 CONECT 108 29 CONECT 109 29 CONECT 110 30 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 36 CONECT 115 36 CONECT 116 38 CONECT 117 41 CONECT 118 41 CONECT 119 42 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 48 CONECT 124 49 CONECT 125 51 CONECT 126 52 CONECT 127 53 CONECT 128 54 CONECT 129 57 CONECT 130 58 CONECT 131 58 CONECT 132 60 CONECT 133 61 CONECT 134 63 CONECT 135 64 CONECT 136 65 CONECT 137 66 CONECT 138 69 CONECT 139 70 CONECT 140 70 CONECT 141 71 CONECT 142 71 CONECT 143 72 CONECT 144 72 CONECT 145 73 CONECT 146 73 CONECT 147 74 CONECT 148 74 CONECT 149 75 CONECT 150 78 CONECT 151 79 CONECT 152 79 CONECT 153 80 CONECT 154 81 CONECT 155 81 CONECT 156 81 CONECT 157 82 CONECT 158 83 CONECT 159 84 CONECT 160 84 CONECT 161 84 CONECT 162 85 CONECT 163 85 CONECT 164 85 MASTER 0 0 0 0 0 0 0 0 164 0 332 0 END SMILES for NP0023853 (Divercin V41)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([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])([H])[H])C([H])([H])SSC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023853 (Divercin V41)InChI=1S/C55H79N13O15S2/c1-29(2)47(55(83)66-40(24-33-13-19-36(72)20-14-33)53(81)67-42(28-85-84-5)48(76)59-4)68-45(75)27-61-50(78)41(25-43(57)73)62-44(74)26-60-49(77)38(22-31-9-15-34(70)16-10-31)64-52(80)39(23-32-11-17-35(71)18-12-32)65-51(79)37(8-6-7-21-56)63-54(82)46(58)30(3)69/h9-20,29-30,37-42,46-47,69-72H,6-8,21-28,56,58H2,1-5H3,(H2,57,73)(H,59,76)(H,60,77)(H,61,78)(H,62,74)(H,63,82)(H,64,80)(H,65,79)(H,66,83)(H,67,81)(H,68,75)/t30-,37-,38+,39-,40-,41-,42-,46+,47-/m0/s1 3D Structure for NP0023853 (Divercin V41) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C55H79N13O15S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1226.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1225.52600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R,3S)-2-amino-3-hydroxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-{[(1R)-1-(methylcarbamoyl)-2-(methyldisulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2R,3S)-2-amino-3-hydroxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-(4-hydroxyphenyl)-1-{[(1R)-1-(methylcarbamoyl)-2-(methyldisulfanyl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CNC(=O)C(CSSC)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCCCN)NC(=O)C(N)[C@H](C)O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C55H79N13O15S2/c1-29(2)47(55(83)66-40(24-33-13-19-36(72)20-14-33)53(81)67-42(28-85-84-5)48(76)59-4)68-45(75)27-61-50(78)41(25-43(57)73)62-44(74)26-60-49(77)38(22-31-9-15-34(70)16-10-31)64-52(80)39(23-32-11-17-35(71)18-12-32)65-51(79)37(8-6-7-21-56)63-54(82)46(58)30(3)69/h9-20,29-30,37-42,46-47,69-72H,6-8,21-28,56,58H2,1-5H3,(H2,57,73)(H,59,76)(H,60,77)(H,61,78)(H,62,74)(H,63,82)(H,64,80)(H,65,79)(H,66,83)(H,67,81)(H,68,75)/t30-,37?,38?,39?,40?,41?,42?,46?,47?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UGRHRSSMRJQGMG-XYCYVNRRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA000455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|