Showing NP-Card for Carnobacteriocin B2 (NP0023326)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:25:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:41:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Carnobacteriocin B2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Carnobacteriocin B2 is found in Carnobacterium and Carnobacterium maltaromaticum. It was first documented in 1996 (PMID: 8953713). Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-N-{1-[({[1-({[(1-{[2-hydroxy-1-({1-[(1-hydroxy-3-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}butanediimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023326 (Carnobacteriocin B2)Mrv1652307042108173D 130130 0 0 0 0 999 V2000 -11.6804 -3.9220 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1461 -3.4689 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7140 -2.0739 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9874 -3.4896 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5136 -4.8450 -1.6352 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.9386 -2.4808 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -2.9458 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 -1.1953 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5022 0.1165 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4714 0.9732 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2474 2.4130 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 3.1947 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3132 2.9582 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -0.0980 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.0775 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 0.6847 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.5633 1.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0290 1.8637 1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7746 2.7980 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 3.7912 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 4.6729 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 4.5313 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 5.3674 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 3.5231 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 2.6343 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -0.2335 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.6730 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -0.5631 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -1.4080 1.5323 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 -1.0195 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -2.1831 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.0769 0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.1779 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3364 2.4900 -0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3134 3.4746 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 4.8616 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.0026 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 1.2705 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 0.0852 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.2798 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.9544 2.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2297 1.0773 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.7998 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 0.5932 1.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.2062 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0341 -1.1246 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.2483 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.8812 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 -2.7641 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0248 -3.8481 -1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3919 -3.2126 -2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.8903 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -1.3588 -1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 -1.6455 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 -0.7704 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6675 0.6043 1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9459 1.8013 0.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 -1.2923 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1703 -1.5441 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5045 -1.4879 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 -1.9809 1.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1932 -3.2111 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 -4.1137 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6657 -0.9450 1.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2536 -0.4119 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.6662 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4795 0.0755 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.7847 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3328 -3.1018 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9387 -4.7355 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 -4.3366 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9065 -4.2077 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0514 -1.7308 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9816 -1.4221 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6357 -2.1057 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4044 -3.2509 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7309 -4.9401 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3051 -5.4886 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 -1.0262 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 0.4200 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4703 0.8205 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7048 0.5531 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 2.8481 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4658 4.1205 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3394 1.5165 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 -0.0528 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.2828 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 1.6805 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5590 3.8700 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 5.4633 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 5.3434 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 3.4163 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 1.8253 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.1635 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -2.2738 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.0184 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.7263 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.9152 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.2940 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.8841 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 5.2683 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 5.5297 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2910 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.2765 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.8412 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 0.7390 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.8389 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.9207 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -3.1180 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -4.3691 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7734 -4.5325 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -2.9861 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 -2.0204 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2497 -0.6875 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4947 0.4800 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.8580 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.0702 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6130 -1.3088 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -2.2466 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2205 -3.3933 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -0.1561 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4581 -1.3746 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 -1.0453 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.2183 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.8282 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.0286 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.8272 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 2.4880 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 1.3397 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.3503 -1.6269 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 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 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 45 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 25 19 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 2 72 1 6 0 0 0 3 73 1 0 0 0 0 3 74 1 0 0 0 0 3 75 1 0 0 0 0 4 76 1 6 0 0 0 5 77 1 0 0 0 0 5 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 6 0 0 0 10 81 1 0 0 0 0 10 82 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 16 85 1 0 0 0 0 17 86 1 1 0 0 0 18 87 1 0 0 0 0 18 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 0 0 0 0 23 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 6 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 40103 1 0 0 0 0 41104 1 0 0 0 0 41105 1 0 0 0 0 44106 1 0 0 0 0 45107 1 6 0 0 0 48108 1 0 0 0 0 49109 1 1 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 51112 1 0 0 0 0 54113 1 0 0 0 0 55114 1 6 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57117 1 0 0 0 0 60118 1 0 0 0 0 61119 1 1 0 0 0 62120 1 0 0 0 0 64121 1 0 0 0 0 64122 1 0 0 0 0 65123 1 0 0 0 0 66124 1 6 0 0 0 67125 1 0 0 0 0 67126 1 0 0 0 0 67127 1 0 0 0 0 68128 1 0 0 0 0 68129 1 0 0 0 0 68130 1 0 0 0 0 M END 3D MOL for NP0023326 (Carnobacteriocin B2)RDKit 3D 130130 0 0 0 0 0 0 0 0999 V2000 -11.6804 -3.9220 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1461 -3.4689 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7140 -2.0739 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9874 -3.4896 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5136 -4.8450 -1.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9386 -2.4808 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -2.9458 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 -1.1953 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5022 0.1165 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4714 0.9732 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2474 2.4130 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 3.1947 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3132 2.9582 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -0.0980 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.0775 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 0.6847 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.5633 1.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0290 1.8637 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 2.7980 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 3.7912 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 4.6729 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 4.5313 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 5.3674 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 3.5231 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 2.6343 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -0.2335 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.6730 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -0.5631 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -1.4080 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -1.0195 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -2.1831 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.0769 0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.1779 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3364 2.4900 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 3.4746 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 4.8616 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.0026 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 1.2705 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 0.0852 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.2798 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.9544 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 1.0773 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.7998 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 0.5932 1.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.2062 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0341 -1.1246 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.2483 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.8812 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 -2.7641 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0248 -3.8481 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3919 -3.2126 -2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.8903 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -1.3588 -1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 -1.6455 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 -0.7704 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6675 0.6043 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9459 1.8013 0.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 -1.2923 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1703 -1.5441 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5045 -1.4879 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 -1.9809 1.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1932 -3.2111 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 -4.1137 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6657 -0.9450 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2536 -0.4119 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.6662 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4795 0.0755 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.7847 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3328 -3.1018 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9387 -4.7355 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 -4.3366 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9065 -4.2077 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0514 -1.7308 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9816 -1.4221 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6357 -2.1057 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4044 -3.2509 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7309 -4.9401 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3051 -5.4886 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 -1.0262 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 0.4200 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4703 0.8205 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7048 0.5531 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 2.8481 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4658 4.1205 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3394 1.5165 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 -0.0528 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.2828 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 1.6805 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5590 3.8700 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 5.4633 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 5.3434 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 3.4163 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 1.8253 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.1635 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -2.2738 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.0184 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.7263 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.9152 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.2940 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.8841 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 5.2683 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 5.5297 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2910 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.2765 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.8412 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 0.7390 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.8389 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.9207 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -3.1180 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -4.3691 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7734 -4.5325 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -2.9861 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 -2.0204 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2497 -0.6875 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4947 0.4800 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.8580 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.0702 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6130 -1.3088 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -2.2466 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2205 -3.3933 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -0.1561 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4581 -1.3746 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 -1.0453 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.2183 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.8282 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.0286 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.8272 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 2.4880 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 1.3397 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.3503 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 17 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 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 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 61 64 1 0 64 65 1 0 45 66 1 0 66 67 1 0 66 68 1 0 25 19 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 6 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 6 5 77 1 0 5 78 1 0 8 79 1 0 9 80 1 6 10 81 1 0 10 82 1 0 12 83 1 0 12 84 1 0 16 85 1 0 17 86 1 1 18 87 1 0 18 88 1 0 20 89 1 0 21 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 32 97 1 0 33 98 1 6 34 99 1 0 34100 1 0 36101 1 0 36102 1 0 40103 1 0 41104 1 0 41105 1 0 44106 1 0 45107 1 6 48108 1 0 49109 1 1 50110 1 0 50111 1 0 51112 1 0 54113 1 0 55114 1 6 56115 1 0 56116 1 0 57117 1 0 60118 1 0 61119 1 1 62120 1 0 64121 1 0 64122 1 0 65123 1 0 66124 1 6 67125 1 0 67126 1 0 67127 1 0 68128 1 0 68129 1 0 68130 1 0 M END 3D SDF for NP0023326 (Carnobacteriocin B2)Mrv1652307042108173D 130130 0 0 0 0 999 V2000 -11.6804 -3.9220 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1461 -3.4689 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7140 -2.0739 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9874 -3.4896 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5136 -4.8450 -1.6352 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.9386 -2.4808 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -2.9458 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 -1.1953 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5022 0.1165 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4714 0.9732 -0.8008 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2474 2.4130 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 3.1947 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3132 2.9582 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -0.0980 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.0775 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 0.6847 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.5633 1.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0290 1.8637 1.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7746 2.7980 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 3.7912 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 4.6729 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 4.5313 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 5.3674 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 3.5231 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 2.6343 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -0.2335 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.6730 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -0.5631 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -1.4080 1.5323 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1195 -1.0195 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -2.1831 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.0769 0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.1779 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3364 2.4900 -0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3134 3.4746 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 4.8616 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.0026 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 1.2705 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 0.0852 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.2798 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.9544 2.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2297 1.0773 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.7998 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 0.5932 1.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.2062 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0341 -1.1246 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.2483 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.8812 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 -2.7641 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0248 -3.8481 -1.0769 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3919 -3.2126 -2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.8903 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -1.3588 -1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 -1.6455 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 -0.7704 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6675 0.6043 1.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9459 1.8013 0.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 -1.2923 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1703 -1.5441 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5045 -1.4879 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 -1.9809 1.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1932 -3.2111 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 -4.1137 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6657 -0.9450 1.5888 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2536 -0.4119 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.6662 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4795 0.0755 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.7847 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3328 -3.1018 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9387 -4.7355 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 -4.3366 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9065 -4.2077 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0514 -1.7308 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9816 -1.4221 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6357 -2.1057 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4044 -3.2509 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7309 -4.9401 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3051 -5.4886 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 -1.0262 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 0.4200 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4703 0.8205 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7048 0.5531 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 2.8481 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4658 4.1205 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3394 1.5165 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 -0.0528 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.2828 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 1.6805 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5590 3.8700 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 5.4633 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 5.3434 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 3.4163 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 1.8253 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.1635 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -2.2738 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.0184 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.7263 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.9152 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.2940 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.8841 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 5.2683 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 5.5297 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2910 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.2765 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.8412 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 0.7390 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.8389 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.9207 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -3.1180 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -4.3691 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7734 -4.5325 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -2.9861 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 -2.0204 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2497 -0.6875 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4947 0.4800 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.8580 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.0702 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6130 -1.3088 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -2.2466 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2205 -3.3933 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -0.1561 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4581 -1.3746 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 -1.0453 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.2183 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.8282 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.0286 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.8272 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 2.4880 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 1.3397 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.3503 -1.6269 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 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 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 45 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 25 19 1 0 0 0 0 1 69 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 2 72 1 6 0 0 0 3 73 1 0 0 0 0 3 74 1 0 0 0 0 3 75 1 0 0 0 0 4 76 1 6 0 0 0 5 77 1 0 0 0 0 5 78 1 0 0 0 0 8 79 1 0 0 0 0 9 80 1 6 0 0 0 10 81 1 0 0 0 0 10 82 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 16 85 1 0 0 0 0 17 86 1 1 0 0 0 18 87 1 0 0 0 0 18 88 1 0 0 0 0 20 89 1 0 0 0 0 21 90 1 0 0 0 0 23 91 1 0 0 0 0 24 92 1 0 0 0 0 25 93 1 0 0 0 0 28 94 1 0 0 0 0 29 95 1 0 0 0 0 29 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 6 0 0 0 34 99 1 0 0 0 0 34100 1 0 0 0 0 36101 1 0 0 0 0 36102 1 0 0 0 0 40103 1 0 0 0 0 41104 1 0 0 0 0 41105 1 0 0 0 0 44106 1 0 0 0 0 45107 1 6 0 0 0 48108 1 0 0 0 0 49109 1 1 0 0 0 50110 1 0 0 0 0 50111 1 0 0 0 0 51112 1 0 0 0 0 54113 1 0 0 0 0 55114 1 6 0 0 0 56115 1 0 0 0 0 56116 1 0 0 0 0 57117 1 0 0 0 0 60118 1 0 0 0 0 61119 1 1 0 0 0 62120 1 0 0 0 0 64121 1 0 0 0 0 64122 1 0 0 0 0 65123 1 0 0 0 0 66124 1 6 0 0 0 67125 1 0 0 0 0 67126 1 0 0 0 0 67127 1 0 0 0 0 68128 1 0 0 0 0 68129 1 0 0 0 0 68130 1 0 0 0 0 M END > <DATABASE_ID> NP0023326 > <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])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[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])(C([H])=O)C([H])([H])O[H])C([H])([H])S[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H62N12O15S/c1-18(2)32(43)39(66)49-25(11-29(42)58)36(63)48-23(9-20-5-7-22(56)8-6-20)34(61)44-12-30(59)47-24(10-28(41)57)35(62)45-13-31(60)52-33(19(3)4)40(67)50-26(16-55)37(64)51-27(17-68)38(65)46-21(14-53)15-54/h5-8,14,18-19,21,23-27,32-33,54-56,68H,9-13,15-17,43H2,1-4H3,(H2,41,57)(H2,42,58)(H,44,61)(H,45,62)(H,46,65)(H,47,59)(H,48,63)(H,49,66)(H,50,67)(H,51,64)(H,52,60)/t21-,23+,24-,25-,26-,27-,32-,33-/m0/s1 > <INCHI_KEY> IFGWMXJAPMVZQQ-UHFFFAOYSA-N > <FORMULA> C40H62N12O15S > <MOLECULAR_WEIGHT> 983.07 > <EXACT_MASS> 982.417830518 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 130 > <JCHEM_AVERAGE_POLARIZABILITY> 99.43376439472884 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 16 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(2R)-1-hydroxy-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide > <ALOGPS_LOGP> -1.39 > <JCHEM_LOGP> -8.734811285202639 > <ALOGPS_LOGS> -4.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 10.081314881375977 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.392925698157153 > <JCHEM_PKA_STRONGEST_BASIC> 8.184130620023929 > <JCHEM_POLAR_SURFACE_AREA> 451.85999999999984 > <JCHEM_REFRACTIVITY> 237.3807000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 30 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.61e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(2R)-1-hydroxy-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023326 (Carnobacteriocin B2)RDKit 3D 130130 0 0 0 0 0 0 0 0999 V2000 -11.6804 -3.9220 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1461 -3.4689 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.7140 -2.0739 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9874 -3.4896 -1.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.5136 -4.8450 -1.6352 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9386 -2.4808 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9630 -2.9458 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1350 -1.1953 -1.5793 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5022 0.1165 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4714 0.9732 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2474 2.4130 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0844 3.1947 0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3132 2.9582 -1.2646 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -0.0980 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -1.0775 -1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 0.6847 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.5633 1.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0290 1.8637 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7746 2.7980 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 3.7912 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6154 4.6729 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4912 4.5313 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 5.3674 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 3.5231 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 2.6343 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -0.2335 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.6730 -0.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -0.5631 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -1.4080 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -1.0195 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -2.1831 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 0.0769 0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.1779 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3364 2.4900 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 3.4746 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 4.8616 -0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 3.0026 -1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 1.2705 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 0.0852 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2975 2.2798 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 1.9544 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 1.0773 1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.7998 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 0.5932 1.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.2062 0.1595 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0341 -1.1246 0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.2483 1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.8812 -0.5015 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8368 -2.7641 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0248 -3.8481 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3919 -3.2126 -2.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0710 -1.8903 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1976 -1.3588 -1.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9898 -1.6455 0.9025 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1233 -0.7704 0.5092 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6675 0.6043 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9459 1.8013 0.6419 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 -1.2923 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1703 -1.5441 2.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5045 -1.4879 0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6052 -1.9809 1.3569 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1932 -3.2111 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4287 -4.1137 0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6657 -0.9450 1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2536 -0.4119 0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 0.6662 -1.0301 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4795 0.0755 -2.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0907 1.7847 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3328 -3.1018 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9387 -4.7355 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6009 -4.3366 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9065 -4.2077 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0514 -1.7308 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9816 -1.4221 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6357 -2.1057 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4044 -3.2509 -2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7309 -4.9401 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3051 -5.4886 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0687 -1.0262 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1846 0.4200 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4703 0.8205 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7048 0.5531 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3370 2.8481 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4658 4.1205 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3394 1.5165 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9334 -0.0528 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8352 2.2828 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 1.6805 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5590 3.8700 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 5.4633 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 5.3434 -3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 3.4163 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 1.8253 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.1635 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -2.2738 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.0184 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -0.7263 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.9152 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 2.2940 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.8841 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 5.2683 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 5.5297 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2910 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.2765 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0049 2.8412 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 0.7390 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 -0.8389 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5689 -1.9207 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -3.1180 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -4.3691 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7734 -4.5325 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6072 -2.9861 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 -2.0204 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2497 -0.6875 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4947 0.4800 2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 0.8580 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8676 2.0702 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6130 -1.3088 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2255 -2.2466 2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2205 -3.3933 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1719 -0.1561 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4581 -1.3746 2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1268 -1.0453 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.2183 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 -0.8282 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.0286 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 0.8272 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 2.4880 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 1.3397 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 2.3503 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 17 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 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 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 61 64 1 0 64 65 1 0 45 66 1 0 66 67 1 0 66 68 1 0 25 19 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 6 3 73 1 0 3 74 1 0 3 75 1 0 4 76 1 6 5 77 1 0 5 78 1 0 8 79 1 0 9 80 1 6 10 81 1 0 10 82 1 0 12 83 1 0 12 84 1 0 16 85 1 0 17 86 1 1 18 87 1 0 18 88 1 0 20 89 1 0 21 90 1 0 23 91 1 0 24 92 1 0 25 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 32 97 1 0 33 98 1 6 34 99 1 0 34100 1 0 36101 1 0 36102 1 0 40103 1 0 41104 1 0 41105 1 0 44106 1 0 45107 1 6 48108 1 0 49109 1 1 50110 1 0 50111 1 0 51112 1 0 54113 1 0 55114 1 6 56115 1 0 56116 1 0 57117 1 0 60118 1 0 61119 1 1 62120 1 0 64121 1 0 64122 1 0 65123 1 0 66124 1 6 67125 1 0 67126 1 0 67127 1 0 68128 1 0 68129 1 0 68130 1 0 M END PDB for NP0023326 (Carnobacteriocin B2)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 -11.680 -3.922 0.737 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.146 -3.469 -0.621 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.714 -2.074 -0.546 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.987 -3.490 -1.618 0.00 0.00 C+0 HETATM 5 N UNK 0 -10.514 -4.845 -1.635 0.00 0.00 N+0 HETATM 6 C UNK 0 -9.939 -2.481 -1.229 0.00 0.00 C+0 HETATM 7 O UNK 0 -8.963 -2.946 -0.606 0.00 0.00 O+0 HETATM 8 N UNK 0 -10.135 -1.195 -1.579 0.00 0.00 N+0 HETATM 9 C UNK 0 -9.502 0.117 -1.473 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.471 0.973 -0.801 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.247 2.413 -0.649 0.00 0.00 C+0 HETATM 12 N UNK 0 -11.084 3.195 0.182 0.00 0.00 N+0 HETATM 13 O UNK 0 -9.313 2.958 -1.265 0.00 0.00 O+0 HETATM 14 C UNK 0 -8.173 -0.098 -0.734 0.00 0.00 C+0 HETATM 15 O UNK 0 -7.548 -1.077 -1.182 0.00 0.00 O+0 HETATM 16 N UNK 0 -7.712 0.685 0.288 0.00 0.00 N+0 HETATM 17 C UNK 0 -6.551 0.563 1.085 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.029 1.864 1.649 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.775 2.798 0.471 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.680 3.791 0.249 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.615 4.673 -0.753 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.491 4.531 -1.640 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.322 5.367 -2.693 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.536 3.523 -1.448 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.717 2.634 -0.337 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.401 -0.234 0.641 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.111 -0.673 -0.452 0.00 0.00 O+0 HETATM 28 N UNK 0 -4.463 -0.563 1.763 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.342 -1.408 1.532 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.119 -1.020 0.967 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.353 -2.183 0.810 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.422 0.077 0.547 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.707 1.178 0.119 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.336 2.490 -0.173 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.313 3.475 -0.671 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.605 4.862 -0.656 0.00 0.00 N+0 HETATM 37 O UNK 0 0.790 3.003 -1.108 0.00 0.00 O+0 HETATM 38 C UNK 0 0.496 1.270 1.057 0.00 0.00 C+0 HETATM 39 O UNK 0 0.765 0.085 1.556 0.00 0.00 O+0 HETATM 40 N UNK 0 1.298 2.280 1.434 0.00 0.00 N+0 HETATM 41 C UNK 0 2.500 1.954 2.282 0.00 0.00 C+0 HETATM 42 C UNK 0 3.230 1.077 1.240 0.00 0.00 C+0 HETATM 43 O UNK 0 2.569 0.800 0.177 0.00 0.00 O+0 HETATM 44 N UNK 0 4.521 0.593 1.355 0.00 0.00 N+0 HETATM 45 C UNK 0 4.956 -0.206 0.160 0.00 0.00 C+0 HETATM 46 C UNK 0 6.034 -1.125 0.461 0.00 0.00 C+0 HETATM 47 O UNK 0 6.378 -1.248 1.664 0.00 0.00 O+0 HETATM 48 N UNK 0 6.732 -1.881 -0.501 0.00 0.00 N+0 HETATM 49 C UNK 0 7.837 -2.764 -0.004 0.00 0.00 C+0 HETATM 50 C UNK 0 8.025 -3.848 -1.077 0.00 0.00 C+0 HETATM 51 O UNK 0 8.392 -3.213 -2.290 0.00 0.00 O+0 HETATM 52 C UNK 0 9.071 -1.890 -0.099 0.00 0.00 C+0 HETATM 53 O UNK 0 9.198 -1.359 -1.254 0.00 0.00 O+0 HETATM 54 N UNK 0 9.990 -1.646 0.903 0.00 0.00 N+0 HETATM 55 C UNK 0 11.123 -0.770 0.509 0.00 0.00 C+0 HETATM 56 C UNK 0 10.668 0.604 1.047 0.00 0.00 C+0 HETATM 57 S UNK 0 11.946 1.801 0.642 0.00 0.00 S+0 HETATM 58 C UNK 0 12.271 -1.292 1.285 0.00 0.00 C+0 HETATM 59 O UNK 0 12.170 -1.544 2.477 0.00 0.00 O+0 HETATM 60 N UNK 0 13.505 -1.488 0.581 0.00 0.00 N+0 HETATM 61 C UNK 0 14.605 -1.981 1.357 0.00 0.00 C+0 HETATM 62 C UNK 0 15.193 -3.211 0.809 0.00 0.00 C+0 HETATM 63 O UNK 0 14.429 -4.114 0.430 0.00 0.00 O+0 HETATM 64 C UNK 0 15.666 -0.945 1.589 0.00 0.00 C+0 HETATM 65 O UNK 0 16.254 -0.412 0.480 0.00 0.00 O+0 HETATM 66 C UNK 0 5.075 0.666 -1.030 0.00 0.00 C+0 HETATM 67 C UNK 0 5.479 0.076 -2.331 0.00 0.00 C+0 HETATM 68 C UNK 0 6.091 1.785 -0.736 0.00 0.00 C+0 HETATM 69 H UNK 0 -11.333 -3.102 1.382 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.939 -4.736 0.635 0.00 0.00 H+0 HETATM 71 H UNK 0 -12.601 -4.337 1.251 0.00 0.00 H+0 HETATM 72 H UNK 0 -12.906 -4.208 -0.966 0.00 0.00 H+0 HETATM 73 H UNK 0 -13.051 -1.731 -1.571 0.00 0.00 H+0 HETATM 74 H UNK 0 -11.982 -1.422 -0.078 0.00 0.00 H+0 HETATM 75 H UNK 0 -13.636 -2.106 0.111 0.00 0.00 H+0 HETATM 76 H UNK 0 -11.404 -3.251 -2.616 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.731 -4.940 -0.964 0.00 0.00 H+0 HETATM 78 H UNK 0 -11.305 -5.489 -1.393 0.00 0.00 H+0 HETATM 79 H UNK 0 -11.069 -1.026 -2.185 0.00 0.00 H+0 HETATM 80 H UNK 0 -9.185 0.420 -2.458 0.00 0.00 H+0 HETATM 81 H UNK 0 -11.470 0.821 -1.285 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.705 0.553 0.266 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.337 2.848 1.124 0.00 0.00 H+0 HETATM 84 H UNK 0 -11.466 4.120 -0.122 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.339 1.517 0.572 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.933 -0.053 2.012 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.835 2.283 2.264 0.00 0.00 H+0 HETATM 88 H UNK 0 -5.092 1.681 2.181 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.559 3.870 0.976 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.308 5.463 -0.938 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.625 5.343 -3.353 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.719 3.416 -2.104 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.038 1.825 -0.169 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.649 -0.164 2.708 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.759 -2.274 0.864 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.211 -2.018 2.509 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.445 -0.726 0.066 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.112 0.915 -0.871 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.965 2.294 -1.107 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.020 2.884 0.589 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.274 5.268 0.034 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.150 5.530 -1.335 0.00 0.00 H+0 HETATM 103 H UNK 0 1.233 3.291 1.274 0.00 0.00 H+0 HETATM 104 H UNK 0 2.218 1.276 3.088 0.00 0.00 H+0 HETATM 105 H UNK 0 3.005 2.841 2.543 0.00 0.00 H+0 HETATM 106 H UNK 0 5.147 0.739 2.149 0.00 0.00 H+0 HETATM 107 H UNK 0 4.030 -0.839 -0.048 0.00 0.00 H+0 HETATM 108 H UNK 0 6.569 -1.921 -1.497 0.00 0.00 H+0 HETATM 109 H UNK 0 7.653 -3.118 0.944 0.00 0.00 H+0 HETATM 110 H UNK 0 7.080 -4.369 -1.317 0.00 0.00 H+0 HETATM 111 H UNK 0 8.773 -4.532 -0.733 0.00 0.00 H+0 HETATM 112 H UNK 0 7.607 -2.986 -2.815 0.00 0.00 H+0 HETATM 113 H UNK 0 9.937 -2.020 1.847 0.00 0.00 H+0 HETATM 114 H UNK 0 11.250 -0.688 -0.545 0.00 0.00 H+0 HETATM 115 H UNK 0 10.495 0.480 2.143 0.00 0.00 H+0 HETATM 116 H UNK 0 9.705 0.858 0.593 0.00 0.00 H+0 HETATM 117 H UNK 0 11.868 2.070 -0.728 0.00 0.00 H+0 HETATM 118 H UNK 0 13.613 -1.309 -0.425 0.00 0.00 H+0 HETATM 119 H UNK 0 14.226 -2.247 2.413 0.00 0.00 H+0 HETATM 120 H UNK 0 16.221 -3.393 0.706 0.00 0.00 H+0 HETATM 121 H UNK 0 15.172 -0.156 2.242 0.00 0.00 H+0 HETATM 122 H UNK 0 16.458 -1.375 2.255 0.00 0.00 H+0 HETATM 123 H UNK 0 16.127 -1.045 -0.305 0.00 0.00 H+0 HETATM 124 H UNK 0 4.117 1.218 -1.236 0.00 0.00 H+0 HETATM 125 H UNK 0 4.912 -0.828 -2.610 0.00 0.00 H+0 HETATM 126 H UNK 0 6.545 0.029 -2.547 0.00 0.00 H+0 HETATM 127 H UNK 0 5.106 0.827 -3.123 0.00 0.00 H+0 HETATM 128 H UNK 0 5.548 2.488 -0.051 0.00 0.00 H+0 HETATM 129 H UNK 0 6.971 1.340 -0.236 0.00 0.00 H+0 HETATM 130 H UNK 0 6.337 2.350 -1.627 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 1 3 4 72 CONECT 3 2 73 74 75 CONECT 4 2 5 6 76 CONECT 5 4 77 78 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 79 CONECT 9 8 10 14 80 CONECT 10 9 11 81 82 CONECT 11 10 12 13 CONECT 12 11 83 84 CONECT 13 11 CONECT 14 9 15 16 CONECT 15 14 CONECT 16 14 17 85 CONECT 17 16 18 26 86 CONECT 18 17 19 87 88 CONECT 19 18 20 25 CONECT 20 19 21 89 CONECT 21 20 22 90 CONECT 22 21 23 24 CONECT 23 22 91 CONECT 24 22 25 92 CONECT 25 24 19 93 CONECT 26 17 27 28 CONECT 27 26 CONECT 28 26 29 94 CONECT 29 28 30 95 96 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 97 CONECT 33 32 34 38 98 CONECT 34 33 35 99 100 CONECT 35 34 36 37 CONECT 36 35 101 102 CONECT 37 35 CONECT 38 33 39 40 CONECT 39 38 CONECT 40 38 41 103 CONECT 41 40 42 104 105 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 106 CONECT 45 44 46 66 107 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 108 CONECT 49 48 50 52 109 CONECT 50 49 51 110 111 CONECT 51 50 112 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 113 CONECT 55 54 56 58 114 CONECT 56 55 57 115 116 CONECT 57 56 117 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 61 118 CONECT 61 60 62 64 119 CONECT 62 61 63 120 CONECT 63 62 CONECT 64 61 65 121 122 CONECT 65 64 123 CONECT 66 45 67 68 124 CONECT 67 66 125 126 127 CONECT 68 66 128 129 130 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 2 CONECT 73 3 CONECT 74 3 CONECT 75 3 CONECT 76 4 CONECT 77 5 CONECT 78 5 CONECT 79 8 CONECT 80 9 CONECT 81 10 CONECT 82 10 CONECT 83 12 CONECT 84 12 CONECT 85 16 CONECT 86 17 CONECT 87 18 CONECT 88 18 CONECT 89 20 CONECT 90 21 CONECT 91 23 CONECT 92 24 CONECT 93 25 CONECT 94 28 CONECT 95 29 CONECT 96 29 CONECT 97 32 CONECT 98 33 CONECT 99 34 CONECT 100 34 CONECT 101 36 CONECT 102 36 CONECT 103 40 CONECT 104 41 CONECT 105 41 CONECT 106 44 CONECT 107 45 CONECT 108 48 CONECT 109 49 CONECT 110 50 CONECT 111 50 CONECT 112 51 CONECT 113 54 CONECT 114 55 CONECT 115 56 CONECT 116 56 CONECT 117 57 CONECT 118 60 CONECT 119 61 CONECT 120 62 CONECT 121 64 CONECT 122 64 CONECT 123 65 CONECT 124 66 CONECT 125 67 CONECT 126 67 CONECT 127 67 CONECT 128 68 CONECT 129 68 CONECT 130 68 MASTER 0 0 0 0 0 0 0 0 130 0 260 0 END SMILES for NP0023326 (Carnobacteriocin B2)[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])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[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])(C([H])=O)C([H])([H])O[H])C([H])([H])S[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0023326 (Carnobacteriocin B2)InChI=1S/C40H62N12O15S/c1-18(2)32(43)39(66)49-25(11-29(42)58)36(63)48-23(9-20-5-7-22(56)8-6-20)34(61)44-12-30(59)47-24(10-28(41)57)35(62)45-13-31(60)52-33(19(3)4)40(67)50-26(16-55)37(64)51-27(17-68)38(65)46-21(14-53)15-54/h5-8,14,18-19,21,23-27,32-33,54-56,68H,9-13,15-17,43H2,1-4H3,(H2,41,57)(H2,42,58)(H,44,61)(H,45,62)(H,46,65)(H,47,59)(H,48,63)(H,49,66)(H,50,67)(H,51,64)(H,52,60)/t21-,23+,24-,25-,26-,27-,32-,33-/m0/s1 3D Structure for NP0023326 (Carnobacteriocin B2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H62N12O15S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 983.0700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 982.41783 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(2R)-1-hydroxy-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-{2-[(2R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1S)-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(2R)-1-hydroxy-3-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(N)C(=O)NC(CC(N)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CO)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H62N12O15S/c1-18(2)32(43)39(66)49-25(11-29(42)58)36(63)48-23(9-20-5-7-22(56)8-6-20)34(61)44-12-30(59)47-24(10-28(41)57)35(62)45-13-31(60)52-33(19(3)4)40(67)50-26(16-55)37(64)51-27(17-68)38(65)46-21(14-53)15-54/h5-8,14,18-19,21,23-27,32-33,54-56,68H,9-13,15-17,43H2,1-4H3,(H2,41,57)(H2,42,58)(H,44,61)(H,45,62)(H,46,65)(H,47,59)(H,48,63)(H,49,66)(H,50,67)(H,51,64)(H,52,60) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IFGWMXJAPMVZQQ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA003008 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583933 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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