Showing NP-Card for Microbacterin B (NP0013803)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:06:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013803 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Microbacterin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Microbacterin B is found in Microbacterium and Microbacterium sediminis. It was first documented in 2015 (PMID: 25675340). Based on a literature review very few articles have been published on (2S)-2-[(3-{[(2R)-1,2-dihydroxy-3-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2R)-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-3-phenylpropylidene]amino}-2-methylbutanoyl]pyrrolidin-2-yl]methylidene}amino)propylidene]amino}-3-methylbutylidene]amino}-1-hydroxypropylidene)amino]-N-{1-[(2-{[(1S)-1-({1-[(1-{[(1S)-1-({2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-4-methylpentanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013803 (Microbacterin B)Mrv1652307042106593D 282284 0 0 0 0 999 V2000 -1.8033 2.2572 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 1.5307 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9542 0.3029 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3032 0.5777 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.6081 -0.9133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -1.8018 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -2.1816 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -2.8256 -2.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5997 -2.6309 -3.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0217 -3.5166 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -4.7478 -4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -5.5147 -5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -5.0953 -6.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -3.8571 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -3.0975 -5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -4.1229 -1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -4.6710 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.1435 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -5.9288 0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9582 -5.8088 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -6.9640 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -6.3543 1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -6.9649 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -7.2380 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -7.2537 2.8364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2729 -6.8527 3.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -6.3922 3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -8.6178 3.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -9.6795 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -9.4075 2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -11.0850 3.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9145 -11.5215 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -11.9302 2.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -11.9184 3.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -11.1179 4.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -12.5322 3.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0329 -13.8318 4.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2906 -14.5138 3.7682 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7796 -13.6623 2.6399 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5636 -12.9365 2.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -12.8077 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 -12.1277 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 -13.4325 -0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0738 -14.9289 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 -12.9820 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -13.0506 -1.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -11.6817 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -11.1954 -3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -10.8116 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -0.4695 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.6920 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.0917 2.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.9836 3.5325 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9975 -0.2463 4.5080 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3498 1.0550 3.8666 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3036 1.2021 2.7972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1792 2.0204 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 3.1858 3.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 1.3276 3.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 1.8855 4.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4216 1.3962 5.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 1.3573 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 0.2789 2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 2.0715 3.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 1.7287 2.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9322 2.3590 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 0.2039 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 2.1919 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2651 1.4227 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 3.6148 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 4.4663 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.0271 0.9489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 5.2457 0.9034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4956 6.5139 1.5118 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6863 7.4837 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 7.2296 1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 8.5278 0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 9.4701 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9569 10.7208 -0.6129 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7743 11.8906 -0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7807 11.7867 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 13.0309 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 8.5578 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 7.4695 -0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 8.5693 -2.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 7.4397 -3.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6945 7.6010 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 6.1645 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 7.4116 -4.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 8.4383 -5.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 6.2403 -5.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 5.9432 -6.4242 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1731 4.5679 -6.2734 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3916 3.9868 -7.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 4.1143 -8.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 3.3744 -7.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 2.6633 -7.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9900 3.2802 -9.0499 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0736 2.6766 -9.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9990 3.3927 -11.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.2240 -10.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 3.2352 -6.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 4.5410 -6.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 2.5796 -6.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 3.4551 -5.4569 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1153 4.4573 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 4.1024 -6.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 2.7815 -4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 1.5541 -4.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 3.5779 -3.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 3.0674 -2.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3347 2.0161 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4191 2.5960 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2277 4.2350 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 5.3287 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 4.0879 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 5.2539 1.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1491 6.3098 0.7781 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2616 7.6351 1.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2614 7.9067 2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 8.5441 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 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0 125274 1 0 126275 1 0 126276 1 0 129277 1 0 130278 1 0 130279 1 0 131280 1 0 131281 1 0 132282 1 0 M END 3D SDF for NP0013803 (Microbacterin B)Mrv1652307042106593D 282284 0 0 0 0 999 V2000 -1.8033 2.2572 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 1.5307 0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9542 0.3029 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3032 0.5777 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.6081 -0.9133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -1.8018 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -2.1816 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -2.8256 -2.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5997 -2.6309 -3.5342 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0217 -3.5166 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -4.7478 -4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -5.5147 -5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -5.0953 -6.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -3.8571 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -3.0975 -5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -4.1229 -1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -4.6710 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55192 1 0 0 0 0 56193 1 6 0 0 0 59194 1 0 0 0 0 60195 1 1 0 0 0 61196 1 0 0 0 0 61197 1 0 0 0 0 61198 1 0 0 0 0 64199 1 0 0 0 0 66200 1 0 0 0 0 66201 1 0 0 0 0 66202 1 0 0 0 0 67203 1 0 0 0 0 67204 1 0 0 0 0 67205 1 0 0 0 0 68206 1 6 0 0 0 69207 1 0 0 0 0 72208 1 0 0 0 0 73209 1 0 0 0 0 73210 1 0 0 0 0 74211 1 0 0 0 0 74212 1 0 0 0 0 77213 1 0 0 0 0 78214 1 1 0 0 0 79215 1 0 0 0 0 79216 1 0 0 0 0 80217 1 1 0 0 0 81218 1 0 0 0 0 81219 1 0 0 0 0 81220 1 0 0 0 0 82221 1 0 0 0 0 82222 1 0 0 0 0 82223 1 0 0 0 0 85224 1 0 0 0 0 87225 1 0 0 0 0 87226 1 0 0 0 0 87227 1 0 0 0 0 88228 1 0 0 0 0 88229 1 0 0 0 0 88230 1 0 0 0 0 91231 1 0 0 0 0 92232 1 0 0 0 0 92233 1 0 0 0 0 93234 1 0 0 0 0 93235 1 0 0 0 0 96236 1 0 0 0 0 97237 1 6 0 0 0 98238 1 0 0 0 0 98239 1 0 0 0 0 99240 1 1 0 0 0 100241 1 0 0 0 0 100242 1 0 0 0 0 100243 1 0 0 0 0 101244 1 0 0 0 0 101245 1 0 0 0 0 101246 1 0 0 0 0 104247 1 0 0 0 0 106248 1 0 0 0 0 106249 1 0 0 0 0 106250 1 0 0 0 0 107251 1 0 0 0 0 107252 1 0 0 0 0 107253 1 0 0 0 0 110254 1 0 0 0 0 112255 1 0 0 0 0 112256 1 0 0 0 0 112257 1 0 0 0 0 113258 1 0 0 0 0 113259 1 0 0 0 0 113260 1 0 0 0 0 116261 1 0 0 0 0 117262 1 6 0 0 0 118263 1 0 0 0 0 118264 1 0 0 0 0 119265 1 6 0 0 0 120266 1 0 0 0 0 120267 1 0 0 0 0 120268 1 0 0 0 0 121269 1 0 0 0 0 121270 1 0 0 0 0 121271 1 0 0 0 0 124272 1 0 0 0 0 125273 1 0 0 0 0 125274 1 0 0 0 0 126275 1 0 0 0 0 126276 1 0 0 0 0 129277 1 0 0 0 0 130278 1 0 0 0 0 130279 1 0 0 0 0 131280 1 0 0 0 0 131281 1 0 0 0 0 132282 1 0 0 0 0 M END > <DATABASE_ID> NP0013803 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(O[H])C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C90H150N20O22/c1-26-90(25,106-72(122)60(49-56-32-28-27-29-33-56)100-78(128)86(17,18)107-79(129)87(19,20)103-68(118)54(9)96-73(123)61-34-30-43-109(61)81(131)89(23,24)101-55(10)112)82(132)110-44-31-35-62(110)74(124)95-53(8)67(117)102-83(11,12)66(116)75(125)93-40-37-64(114)97-58(47-51(4)5)70(120)104-84(13,14)76(126)94-41-38-65(115)98-59(48-52(6)7)71(121)105-88(21,22)80(130)108-85(15,16)77(127)99-57(46-50(2)3)69(119)92-39-36-63(113)91-42-45-111/h27-29,32-33,50-54,57-62,66,111,116H,26,30-31,34-49H2,1-25H3,(H,91,113)(H,92,119)(H,93,125)(H,94,126)(H,95,124)(H,96,123)(H,97,114)(H,98,115)(H,99,127)(H,100,128)(H,101,112)(H,102,117)(H,103,118)(H,104,120)(H,105,121)(H,106,122)(H,107,129)(H,108,130)/t53-,54-,57-,58-,59-,60-,61-,62-,66-,90+/m0/s1 > <INCHI_KEY> HWHOMWZHIGCMHZ-YUGPPKNGSA-N > <FORMULA> C90H150N20O22 > <MOLECULAR_WEIGHT> 1864.308 > <EXACT_MASS> 1863.12335655 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 282 > <JCHEM_AVERAGE_POLARIZABILITY> 201.40860303926644 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 20 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-{3-[(2R)-3-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-(2-{2-[(2S)-2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-2-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-2-hydroxy-3-methylbutanamido]propanamido}-N-{1-[(2-{[(1S)-1-({1-[(1-{[(1S)-1-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}-4-methylpentanamide > <JCHEM_LOGP> -3.5197164263333307 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.76089394404278 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.386878471677063 > <JCHEM_PKA_STRONGEST_BASIC> -3.928320345161187 > <JCHEM_POLAR_SURFACE_AREA> 604.8799999999998 > <JCHEM_REFRACTIVITY> 484.05779999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 51 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-{3-[(2R)-3-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-(2-{2-[(2S)-2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-2-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-2-hydroxy-3-methylbutanamido]propanamido}-N-{1-[(2-{[(1S)-1-({1-[(1-{[(1S)-1-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}-4-methylpentanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013803 (Microbacterin B)RDKit 3D 282284 0 0 0 0 0 0 0 0999 V2000 -1.8033 2.2572 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 1.5307 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 0.3029 0.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3032 0.5777 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -0.6081 -0.9133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 -1.8018 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -2.1816 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -2.8256 -2.1652 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5997 -2.6309 -3.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -3.5166 -4.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -4.7478 -4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -5.5147 -5.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -5.0953 -6.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -3.8571 -6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -3.0975 -5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -4.1229 -1.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9422 -4.6710 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.1435 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -5.9288 0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9582 -5.8088 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -6.9640 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -6.3543 1.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -6.9649 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -7.2380 0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -7.2537 2.8364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2729 -6.8527 3.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -6.3922 3.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -8.6178 3.0969 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -9.6795 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8438 -9.4075 2.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 -11.0850 3.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9145 -11.5215 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -11.9302 2.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -11.9184 3.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -11.1179 4.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 -12.5322 3.3635 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0329 -13.8318 4.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 -14.5138 3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -13.6623 2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -12.9365 2.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 -12.8077 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 -12.1277 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 -13.4325 -0.3026 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0738 -14.9289 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5759 -12.9820 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -13.0506 -1.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5642 -11.6817 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -11.1954 -3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -10.8116 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1746 -0.4695 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.6920 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -0.0917 2.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.9836 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9975 -0.2463 4.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 1.0550 3.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 1.2021 2.7972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1792 2.0204 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 3.1858 3.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 1.3276 3.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 1.8855 4.0497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4216 1.3962 5.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 1.3573 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 0.2789 2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 2.0715 3.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 1.7287 2.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9322 2.3590 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 0.2039 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 2.1919 0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2651 1.4227 0.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 3.6148 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 4.4663 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.0271 0.9489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 5.2457 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 6.5139 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 7.4837 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 7.2296 1.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 8.5278 0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 9.4701 -0.1524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9569 10.7208 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7743 11.8906 -0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7807 11.7867 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 13.0309 -1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 8.5578 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 7.4695 -0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 8.5693 -2.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 7.4397 -3.1221 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6945 7.6010 -2.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 6.1645 -2.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 7.4116 -4.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 8.4383 -5.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 6.2403 -5.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 5.9432 -6.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 4.5679 -6.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 3.9868 -7.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 4.1143 -8.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 3.3744 -7.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 2.6633 -7.6112 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9900 3.2802 -9.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 2.6766 -9.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9990 3.3927 -11.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.2240 -10.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 3.2352 -6.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 4.5410 -6.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 2.5796 -6.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 3.4551 -5.4569 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1153 4.4573 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 4.1024 -6.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 2.7815 -4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 1.5541 -4.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3559 3.5779 -3.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 3.0674 -2.2209 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3347 2.0161 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4191 2.5960 -2.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2277 4.2350 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5815 5.3287 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 4.0879 0.1209 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1460 5.2539 1.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1491 6.3098 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2616 7.6351 1.4057 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2614 7.9067 2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 8.5441 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0699 4.6051 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9474 3.6910 2.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1545 4.8539 3.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 4.2249 4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 4.7481 5.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 4.0778 6.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 3.2548 7.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 4.3885 7.7268 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 3.8152 9.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 4.3825 9.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 3.8358 10.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 2.3889 -1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 3.2602 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 1.7944 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 1.3228 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.2760 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 1.6991 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 0.0500 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 0.3296 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 -0.2427 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 -2.6596 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -2.8439 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -1.5488 -3.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 -5.1420 -4.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -6.4732 -6.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -5.6554 -7.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -3.5205 -6.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -2.1278 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16150 1 0 20151 1 0 20152 1 0 20153 1 0 21154 1 0 21155 1 0 21156 1 0 22157 1 0 26158 1 0 26159 1 0 26160 1 0 27161 1 0 27162 1 0 27163 1 0 28164 1 0 31165 1 1 32166 1 0 32167 1 0 32168 1 0 33169 1 0 36170 1 1 37171 1 0 37172 1 0 38173 1 0 38174 1 0 39175 1 0 39176 1 0 44177 1 0 44178 1 0 44179 1 0 45180 1 0 45181 1 0 45182 1 0 46183 1 0 48184 1 0 48185 1 0 48186 1 0 53187 1 0 53188 1 0 54189 1 0 54190 1 0 55191 1 0 55192 1 0 56193 1 6 59194 1 0 60195 1 1 61196 1 0 61197 1 0 61198 1 0 64199 1 0 66200 1 0 66201 1 0 66202 1 0 67203 1 0 67204 1 0 67205 1 0 68206 1 6 69207 1 0 72208 1 0 73209 1 0 73210 1 0 74211 1 0 74212 1 0 77213 1 0 78214 1 1 79215 1 0 79216 1 0 80217 1 1 81218 1 0 81219 1 0 81220 1 0 82221 1 0 82222 1 0 82223 1 0 85224 1 0 87225 1 0 87226 1 0 87227 1 0 88228 1 0 88229 1 0 88230 1 0 91231 1 0 92232 1 0 92233 1 0 93234 1 0 93235 1 0 96236 1 0 97237 1 6 98238 1 0 98239 1 0 99240 1 1 100241 1 0 100242 1 0 100243 1 0 101244 1 0 101245 1 0 101246 1 0 104247 1 0 106248 1 0 106249 1 0 106250 1 0 107251 1 0 107252 1 0 107253 1 0 110254 1 0 112255 1 0 112256 1 0 112257 1 0 113258 1 0 113259 1 0 113260 1 0 116261 1 0 117262 1 6 118263 1 0 118264 1 0 119265 1 6 120266 1 0 120267 1 0 120268 1 0 121269 1 0 121270 1 0 121271 1 0 124272 1 0 125273 1 0 125274 1 0 126275 1 0 126276 1 0 129277 1 0 130278 1 0 130279 1 0 131280 1 0 131281 1 0 132282 1 0 M END PDB for NP0013803 (Microbacterin B)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 -1.803 2.257 -1.046 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.175 1.531 0.240 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.954 0.303 0.024 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.303 0.578 -0.635 0.00 0.00 C+0 HETATM 5 N UNK 0 -2.193 -0.608 -0.913 0.00 0.00 N+0 HETATM 6 C UNK 0 -2.776 -1.802 -1.242 0.00 0.00 C+0 HETATM 7 O UNK 0 -3.909 -2.182 -0.821 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.094 -2.826 -2.165 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.600 -2.631 -3.534 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.022 -3.517 -4.569 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.548 -4.748 -4.903 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.966 -5.515 -5.894 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.832 -5.095 -6.600 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.328 -3.857 -6.237 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.909 -3.098 -5.261 0.00 0.00 C+0 HETATM 16 N UNK 0 -2.598 -4.123 -1.648 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.942 -4.671 -0.535 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.945 -4.144 0.025 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.480 -5.929 0.025 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.958 -5.809 0.210 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.240 -6.964 -1.093 0.00 0.00 C+0 HETATM 22 N UNK 0 -1.874 -6.354 1.245 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.619 -6.965 1.430 0.00 0.00 C+0 HETATM 24 O UNK 0 0.088 -7.238 0.445 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.219 -7.254 2.836 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.273 -6.853 3.826 0.00 0.00 C+0 HETATM 27 C UNK 0 1.022 -6.392 3.187 0.00 0.00 C+0 HETATM 28 N UNK 0 0.191 -8.618 3.097 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.718 -9.680 2.849 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.844 -9.408 2.373 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.404 -11.085 3.134 0.00 0.00 C+0 HETATM 32 C UNK 0 0.915 -11.521 2.650 0.00 0.00 C+0 HETATM 33 N UNK 0 -1.535 -11.930 2.678 0.00 0.00 N+0 HETATM 34 C UNK 0 -2.688 -11.918 3.444 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.547 -11.118 4.524 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.961 -12.532 3.364 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.033 -13.832 4.218 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.291 -14.514 3.768 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.780 -13.662 2.640 0.00 0.00 C+0 HETATM 40 N UNK 0 -4.564 -12.937 2.148 0.00 0.00 N+0 HETATM 41 C UNK 0 -4.316 -12.808 0.771 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.337 -12.128 0.375 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.143 -13.432 -0.303 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.074 -14.929 -0.161 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.576 -12.982 -0.271 0.00 0.00 C+0 HETATM 46 N UNK 0 -4.614 -13.051 -1.628 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.564 -11.682 -1.981 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.060 -11.195 -3.268 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.968 -10.812 -1.159 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.175 -0.470 1.246 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.715 -1.692 1.317 0.00 0.00 O+0 HETATM 52 N UNK 0 -3.845 -0.092 2.427 0.00 0.00 N+0 HETATM 53 C UNK 0 -4.131 -0.984 3.533 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.997 -0.246 4.508 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.350 1.055 3.867 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.304 1.202 2.797 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.179 2.020 3.397 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.290 3.186 3.741 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.940 1.328 3.537 0.00 0.00 N+0 HETATM 60 C UNK 0 -0.706 1.886 4.050 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.422 1.396 5.472 0.00 0.00 C+0 HETATM 62 C UNK 0 0.381 1.357 3.160 0.00 0.00 C+0 HETATM 63 O UNK 0 0.150 0.279 2.569 0.00 0.00 O+0 HETATM 64 N UNK 0 1.563 2.071 3.022 0.00 0.00 N+0 HETATM 65 C UNK 0 2.645 1.729 2.162 0.00 0.00 C+0 HETATM 66 C UNK 0 3.932 2.359 2.600 0.00 0.00 C+0 HETATM 67 C UNK 0 2.809 0.204 2.078 0.00 0.00 C+0 HETATM 68 C UNK 0 2.382 2.192 0.696 0.00 0.00 C+0 HETATM 69 O UNK 0 1.265 1.423 0.303 0.00 0.00 O+0 HETATM 70 C UNK 0 1.956 3.615 0.606 0.00 0.00 C+0 HETATM 71 O UNK 0 2.769 4.466 0.205 0.00 0.00 O+0 HETATM 72 N UNK 0 0.654 4.027 0.949 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.001 5.246 0.903 0.00 0.00 C+0 HETATM 74 C UNK 0 0.496 6.514 1.512 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.686 7.484 1.182 0.00 0.00 C+0 HETATM 76 O UNK 0 -1.763 7.230 1.719 0.00 0.00 O+0 HETATM 77 N UNK 0 -0.460 8.528 0.308 0.00 0.00 N+0 HETATM 78 C UNK 0 -1.533 9.470 -0.152 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.957 10.721 -0.613 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.774 11.891 -0.979 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.781 11.787 -2.046 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.798 13.031 -1.385 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.211 8.558 -1.131 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.601 7.470 -0.493 0.00 0.00 O+0 HETATM 85 N UNK 0 -2.486 8.569 -2.465 0.00 0.00 N+0 HETATM 86 C UNK 0 -3.212 7.440 -3.122 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.694 7.601 -2.921 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.865 6.165 -2.383 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.789 7.412 -4.533 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.858 8.438 -5.245 0.00 0.00 O+0 HETATM 91 N UNK 0 -2.277 6.240 -5.088 0.00 0.00 N+0 HETATM 92 C UNK 0 -1.750 5.943 -6.424 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.173 4.568 -6.273 0.00 0.00 C+0 HETATM 94 C UNK 0 -0.392 3.987 -7.410 0.00 0.00 C+0 HETATM 95 O UNK 0 -0.861 4.114 -8.562 0.00 0.00 O+0 HETATM 96 N UNK 0 0.788 3.374 -7.027 0.00 0.00 N+0 HETATM 97 C UNK 0 1.906 2.663 -7.611 0.00 0.00 C+0 HETATM 98 C UNK 0 1.990 3.280 -9.050 0.00 0.00 C+0 HETATM 99 C UNK 0 3.074 2.677 -9.880 0.00 0.00 C+0 HETATM 100 C UNK 0 2.999 3.393 -11.241 0.00 0.00 C+0 HETATM 101 C UNK 0 2.931 1.224 -10.194 0.00 0.00 C+0 HETATM 102 C UNK 0 3.075 3.235 -6.870 0.00 0.00 C+0 HETATM 103 O UNK 0 3.062 4.541 -6.945 0.00 0.00 O+0 HETATM 104 N UNK 0 4.075 2.580 -6.146 0.00 0.00 N+0 HETATM 105 C UNK 0 5.005 3.455 -5.457 0.00 0.00 C+0 HETATM 106 C UNK 0 4.115 4.457 -4.701 0.00 0.00 C+0 HETATM 107 C UNK 0 5.929 4.102 -6.404 0.00 0.00 C+0 HETATM 108 C UNK 0 5.782 2.781 -4.359 0.00 0.00 C+0 HETATM 109 O UNK 0 5.877 1.554 -4.372 0.00 0.00 O+0 HETATM 110 N UNK 0 6.356 3.578 -3.350 0.00 0.00 N+0 HETATM 111 C UNK 0 7.059 3.067 -2.221 0.00 0.00 C+0 HETATM 112 C UNK 0 6.335 2.016 -1.440 0.00 0.00 C+0 HETATM 113 C UNK 0 8.419 2.596 -2.628 0.00 0.00 C+0 HETATM 114 C UNK 0 7.228 4.235 -1.239 0.00 0.00 C+0 HETATM 115 O UNK 0 7.582 5.329 -1.718 0.00 0.00 O+0 HETATM 116 N UNK 0 6.985 4.088 0.121 0.00 0.00 N+0 HETATM 117 C UNK 0 7.146 5.254 1.061 0.00 0.00 C+0 HETATM 118 C UNK 0 6.149 6.310 0.778 0.00 0.00 C+0 HETATM 119 C UNK 0 6.262 7.635 1.406 0.00 0.00 C+0 HETATM 120 C UNK 0 6.261 7.907 2.850 0.00 0.00 C+0 HETATM 121 C UNK 0 5.188 8.544 0.727 0.00 0.00 C+0 HETATM 122 C UNK 0 7.070 4.605 2.387 0.00 0.00 C+0 HETATM 123 O UNK 0 7.947 3.691 2.613 0.00 0.00 O+0 HETATM 124 N UNK 0 6.154 4.854 3.407 0.00 0.00 N+0 HETATM 125 C UNK 0 6.097 4.225 4.721 0.00 0.00 C+0 HETATM 126 C UNK 0 4.905 4.748 5.505 0.00 0.00 C+0 HETATM 127 C UNK 0 4.847 4.078 6.816 0.00 0.00 C+0 HETATM 128 O UNK 0 5.714 3.255 7.149 0.00 0.00 O+0 HETATM 129 N UNK 0 3.763 4.388 7.727 0.00 0.00 N+0 HETATM 130 C UNK 0 3.585 3.815 9.023 0.00 0.00 C+0 HETATM 131 C UNK 0 2.310 4.383 9.680 0.00 0.00 C+0 HETATM 132 O UNK 0 2.146 3.836 10.938 0.00 0.00 O+0 HETATM 133 H UNK 0 -2.623 2.389 -1.744 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.466 3.260 -0.713 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.895 1.794 -1.517 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.289 1.323 0.786 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.820 2.276 0.774 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.410 1.699 -0.567 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.085 0.050 -0.087 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.307 0.330 -1.697 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.288 -0.243 -1.221 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.046 -2.660 -2.013 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.721 -2.844 -3.527 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.584 -1.549 -3.859 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.416 -5.142 -4.420 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.346 -6.473 -6.214 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.394 -5.655 -7.372 0.00 0.00 H+0 HETATM 148 H UNK 0 0.568 -3.521 -6.793 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.472 -2.128 -5.026 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.394 -4.555 -2.098 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.212 -5.244 1.147 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.501 -5.337 -0.622 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.448 -6.821 0.351 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.365 -6.674 -1.708 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.161 -7.954 -0.643 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.135 -6.893 -1.769 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.441 -6.188 2.154 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.451 -5.768 3.804 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.169 -7.484 3.788 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.861 -7.020 4.884 0.00 0.00 H+0 HETATM 161 H UNK 0 1.629 -6.446 2.234 0.00 0.00 H+0 HETATM 162 H UNK 0 0.762 -5.361 3.445 0.00 0.00 H+0 HETATM 163 H UNK 0 1.596 -6.955 3.930 0.00 0.00 H+0 HETATM 164 H UNK 0 1.121 -8.809 3.470 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.430 -11.225 4.279 0.00 0.00 H+0 HETATM 166 H UNK 0 0.944 -11.816 1.587 0.00 0.00 H+0 HETATM 167 H UNK 0 1.318 -12.316 3.331 0.00 0.00 H+0 HETATM 168 H UNK 0 1.629 -10.658 2.790 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.313 -12.470 1.823 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.769 -11.895 3.925 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.172 -14.458 4.065 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.177 -13.539 5.287 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.086 -15.529 3.394 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.032 -14.538 4.599 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.286 -14.234 1.896 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.424 -12.845 3.067 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.591 -15.328 -1.092 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.529 -15.263 0.723 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.108 -15.362 -0.140 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.254 -13.853 -0.202 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.812 -12.498 -1.257 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.810 -12.333 0.587 0.00 0.00 H+0 HETATM 183 H UNK 0 -4.290 -13.799 -2.249 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.944 -10.098 -3.325 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.666 -11.519 -4.137 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.032 -11.618 -3.439 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.741 -1.863 3.193 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.235 -1.461 3.976 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.407 -0.023 5.421 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.950 -0.774 4.745 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.347 1.069 3.341 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.242 1.939 4.551 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.765 1.795 1.974 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.882 0.316 3.262 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.723 2.950 4.024 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.116 2.259 6.095 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.292 0.956 5.955 0.00 0.00 H+0 HETATM 198 H UNK 0 0.410 0.657 5.477 0.00 0.00 H+0 HETATM 199 H UNK 0 1.677 2.978 3.613 0.00 0.00 H+0 HETATM 200 H UNK 0 4.758 2.140 1.901 0.00 0.00 H+0 HETATM 201 H UNK 0 3.836 3.458 2.793 0.00 0.00 H+0 HETATM 202 H UNK 0 4.236 1.856 3.573 0.00 0.00 H+0 HETATM 203 H UNK 0 3.810 0.005 1.671 0.00 0.00 H+0 HETATM 204 H UNK 0 2.598 -0.234 3.061 0.00 0.00 H+0 HETATM 205 H UNK 0 2.033 -0.175 1.348 0.00 0.00 H+0 HETATM 206 H UNK 0 3.244 1.938 0.127 0.00 0.00 H+0 HETATM 207 H UNK 0 1.422 1.307 -0.691 0.00 0.00 H+0 HETATM 208 H UNK 0 0.044 3.202 1.310 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.177 5.510 -0.209 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.086 5.154 1.241 0.00 0.00 H+0 HETATM 211 H UNK 0 1.367 6.887 0.977 0.00 0.00 H+0 HETATM 212 H UNK 0 0.660 6.505 2.586 0.00 0.00 H+0 HETATM 213 H UNK 0 0.478 8.714 -0.087 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.224 9.599 0.706 0.00 0.00 H+0 HETATM 215 H UNK 0 -0.293 10.554 -1.564 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.159 11.091 0.116 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.285 12.322 -0.040 0.00 0.00 H+0 HETATM 218 H UNK 0 -2.352 11.581 -3.028 0.00 0.00 H+0 HETATM 219 H UNK 0 -3.539 11.009 -1.787 0.00 0.00 H+0 HETATM 220 H UNK 0 -3.352 12.775 -2.182 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.323 13.990 -1.371 0.00 0.00 H+0 HETATM 222 H UNK 0 0.034 13.068 -0.637 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.432 12.809 -2.398 0.00 0.00 H+0 HETATM 224 H UNK 0 -2.185 9.307 -3.109 0.00 0.00 H+0 HETATM 225 H UNK 0 -5.243 7.138 -3.762 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.027 7.108 -1.963 0.00 0.00 H+0 HETATM 227 H UNK 0 -4.997 8.673 -2.833 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.832 6.043 -2.092 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.580 6.051 -1.505 0.00 0.00 H+0 HETATM 230 H UNK 0 -3.163 5.258 -2.987 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.246 5.388 -4.462 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.621 5.857 -7.102 0.00 0.00 H+0 HETATM 233 H UNK 0 -1.035 6.728 -6.675 0.00 0.00 H+0 HETATM 234 H UNK 0 -1.990 3.817 -6.083 0.00 0.00 H+0 HETATM 235 H UNK 0 -0.591 4.537 -5.303 0.00 0.00 H+0 HETATM 236 H UNK 0 0.927 3.414 -5.912 0.00 0.00 H+0 HETATM 237 H UNK 0 1.819 1.621 -7.763 0.00 0.00 H+0 HETATM 238 H UNK 0 2.174 4.360 -8.953 0.00 0.00 H+0 HETATM 239 H UNK 0 1.018 3.147 -9.573 0.00 0.00 H+0 HETATM 240 H UNK 0 4.097 2.857 -9.478 0.00 0.00 H+0 HETATM 241 H UNK 0 2.035 3.127 -11.709 0.00 0.00 H+0 HETATM 242 H UNK 0 3.870 3.203 -11.868 0.00 0.00 H+0 HETATM 243 H UNK 0 2.894 4.487 -10.950 0.00 0.00 H+0 HETATM 244 H UNK 0 3.143 0.521 -9.400 0.00 0.00 H+0 HETATM 245 H UNK 0 3.527 1.033 -11.102 0.00 0.00 H+0 HETATM 246 H UNK 0 1.855 1.042 -10.521 0.00 0.00 H+0 HETATM 247 H UNK 0 4.174 1.578 -6.095 0.00 0.00 H+0 HETATM 248 H UNK 0 4.316 4.278 -3.593 0.00 0.00 H+0 HETATM 249 H UNK 0 4.385 5.454 -5.037 0.00 0.00 H+0 HETATM 250 H UNK 0 3.047 4.289 -4.839 0.00 0.00 H+0 HETATM 251 H UNK 0 6.106 5.200 -6.218 0.00 0.00 H+0 HETATM 252 H UNK 0 5.619 4.011 -7.477 0.00 0.00 H+0 HETATM 253 H UNK 0 6.976 3.651 -6.375 0.00 0.00 H+0 HETATM 254 H UNK 0 6.273 4.622 -3.440 0.00 0.00 H+0 HETATM 255 H UNK 0 7.057 1.574 -0.711 0.00 0.00 H+0 HETATM 256 H UNK 0 5.494 2.436 -0.852 0.00 0.00 H+0 HETATM 257 H UNK 0 5.879 1.222 -2.069 0.00 0.00 H+0 HETATM 258 H UNK 0 9.093 2.712 -1.736 0.00 0.00 H+0 HETATM 259 H UNK 0 8.809 3.297 -3.383 0.00 0.00 H+0 HETATM 260 H UNK 0 8.391 1.533 -2.956 0.00 0.00 H+0 HETATM 261 H UNK 0 6.672 3.172 0.524 0.00 0.00 H+0 HETATM 262 H UNK 0 8.132 5.692 0.864 0.00 0.00 H+0 HETATM 263 H UNK 0 5.135 5.882 1.089 0.00 0.00 H+0 HETATM 264 H UNK 0 6.064 6.455 -0.339 0.00 0.00 H+0 HETATM 265 H UNK 0 7.224 8.138 1.010 0.00 0.00 H+0 HETATM 266 H UNK 0 7.064 7.355 3.354 0.00 0.00 H+0 HETATM 267 H UNK 0 6.498 9.010 3.035 0.00 0.00 H+0 HETATM 268 H UNK 0 5.279 7.788 3.363 0.00 0.00 H+0 HETATM 269 H UNK 0 4.175 8.167 0.917 0.00 0.00 H+0 HETATM 270 H UNK 0 5.316 9.549 1.186 0.00 0.00 H+0 HETATM 271 H UNK 0 5.378 8.570 -0.353 0.00 0.00 H+0 HETATM 272 H UNK 0 5.363 5.518 3.212 0.00 0.00 H+0 HETATM 273 H UNK 0 5.983 3.136 4.654 0.00 0.00 H+0 HETATM 274 H UNK 0 6.999 4.524 5.284 0.00 0.00 H+0 HETATM 275 H UNK 0 3.966 4.523 4.945 0.00 0.00 H+0 HETATM 276 H UNK 0 4.924 5.831 5.623 0.00 0.00 H+0 HETATM 277 H UNK 0 3.042 5.100 7.421 0.00 0.00 H+0 HETATM 278 H UNK 0 4.384 4.067 9.742 0.00 0.00 H+0 HETATM 279 H UNK 0 3.427 2.714 9.018 0.00 0.00 H+0 HETATM 280 H UNK 0 2.404 5.503 9.775 0.00 0.00 H+0 HETATM 281 H UNK 0 1.417 4.188 9.064 0.00 0.00 H+0 HETATM 282 H UNK 0 1.211 3.463 10.966 0.00 0.00 H+0 CONECT 1 2 133 134 135 CONECT 2 1 3 136 137 CONECT 3 2 4 5 50 CONECT 4 3 138 139 140 CONECT 5 3 6 141 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 16 142 CONECT 9 8 10 143 144 CONECT 10 9 11 15 CONECT 11 10 12 145 CONECT 12 11 13 146 CONECT 13 12 14 147 CONECT 14 13 15 148 CONECT 15 14 10 149 CONECT 16 8 17 150 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 151 152 153 CONECT 21 19 154 155 156 CONECT 22 19 23 157 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 158 159 160 CONECT 27 25 161 162 163 CONECT 28 25 29 164 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 165 CONECT 32 31 166 167 168 CONECT 33 31 34 169 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 170 CONECT 37 36 38 171 172 CONECT 38 37 39 173 174 CONECT 39 38 40 175 176 CONECT 40 39 41 36 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 46 CONECT 44 43 177 178 179 CONECT 45 43 180 181 182 CONECT 46 43 47 183 CONECT 47 46 48 49 CONECT 48 47 184 185 186 CONECT 49 47 CONECT 50 3 51 52 CONECT 51 50 CONECT 52 50 53 56 CONECT 53 52 54 187 188 CONECT 54 53 55 189 190 CONECT 55 54 56 191 192 CONECT 56 55 57 52 193 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 194 CONECT 60 59 61 62 195 CONECT 61 60 196 197 198 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 199 CONECT 65 64 66 67 68 CONECT 66 65 200 201 202 CONECT 67 65 203 204 205 CONECT 68 65 69 70 206 CONECT 69 68 207 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 208 CONECT 73 72 74 209 210 CONECT 74 73 75 211 212 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 213 CONECT 78 77 79 83 214 CONECT 79 78 80 215 216 CONECT 80 79 81 82 217 CONECT 81 80 218 219 220 CONECT 82 80 221 222 223 CONECT 83 78 84 85 CONECT 84 83 CONECT 85 83 86 224 CONECT 86 85 87 88 89 CONECT 87 86 225 226 227 CONECT 88 86 228 229 230 CONECT 89 86 90 91 CONECT 90 89 CONECT 91 89 92 231 CONECT 92 91 93 232 233 CONECT 93 92 94 234 235 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 236 CONECT 97 96 98 102 237 CONECT 98 97 99 238 239 CONECT 99 98 100 101 240 CONECT 100 99 241 242 243 CONECT 101 99 244 245 246 CONECT 102 97 103 104 CONECT 103 102 CONECT 104 102 105 247 CONECT 105 104 106 107 108 CONECT 106 105 248 249 250 CONECT 107 105 251 252 253 CONECT 108 105 109 110 CONECT 109 108 CONECT 110 108 111 254 CONECT 111 110 112 113 114 CONECT 112 111 255 256 257 CONECT 113 111 258 259 260 CONECT 114 111 115 116 CONECT 115 114 CONECT 116 114 117 261 CONECT 117 116 118 122 262 CONECT 118 117 119 263 264 CONECT 119 118 120 121 265 CONECT 120 119 266 267 268 CONECT 121 119 269 270 271 CONECT 122 117 123 124 CONECT 123 122 CONECT 124 122 125 272 CONECT 125 124 126 273 274 CONECT 126 125 127 275 276 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 130 277 CONECT 130 129 131 278 279 CONECT 131 130 132 280 281 CONECT 132 131 282 CONECT 133 1 CONECT 134 1 CONECT 135 1 CONECT 136 2 CONECT 137 2 CONECT 138 4 CONECT 139 4 CONECT 140 4 CONECT 141 5 CONECT 142 8 CONECT 143 9 CONECT 144 9 CONECT 145 11 CONECT 146 12 CONECT 147 13 CONECT 148 14 CONECT 149 15 CONECT 150 16 CONECT 151 20 CONECT 152 20 CONECT 153 20 CONECT 154 21 CONECT 155 21 CONECT 156 21 CONECT 157 22 CONECT 158 26 CONECT 159 26 CONECT 160 26 CONECT 161 27 CONECT 162 27 CONECT 163 27 CONECT 164 28 CONECT 165 31 CONECT 166 32 CONECT 167 32 CONECT 168 32 CONECT 169 33 CONECT 170 36 CONECT 171 37 CONECT 172 37 CONECT 173 38 CONECT 174 38 CONECT 175 39 CONECT 176 39 CONECT 177 44 CONECT 178 44 CONECT 179 44 CONECT 180 45 CONECT 181 45 CONECT 182 45 CONECT 183 46 CONECT 184 48 CONECT 185 48 CONECT 186 48 CONECT 187 53 CONECT 188 53 CONECT 189 54 CONECT 190 54 CONECT 191 55 CONECT 192 55 CONECT 193 56 CONECT 194 59 CONECT 195 60 CONECT 196 61 CONECT 197 61 CONECT 198 61 CONECT 199 64 CONECT 200 66 CONECT 201 66 CONECT 202 66 CONECT 203 67 CONECT 204 67 CONECT 205 67 CONECT 206 68 CONECT 207 69 CONECT 208 72 CONECT 209 73 CONECT 210 73 CONECT 211 74 CONECT 212 74 CONECT 213 77 CONECT 214 78 CONECT 215 79 CONECT 216 79 CONECT 217 80 CONECT 218 81 CONECT 219 81 CONECT 220 81 CONECT 221 82 CONECT 222 82 CONECT 223 82 CONECT 224 85 CONECT 225 87 CONECT 226 87 CONECT 227 87 CONECT 228 88 CONECT 229 88 CONECT 230 88 CONECT 231 91 CONECT 232 92 CONECT 233 92 CONECT 234 93 CONECT 235 93 CONECT 236 96 CONECT 237 97 CONECT 238 98 CONECT 239 98 CONECT 240 99 CONECT 241 100 CONECT 242 100 CONECT 243 100 CONECT 244 101 CONECT 245 101 CONECT 246 101 CONECT 247 104 CONECT 248 106 CONECT 249 106 CONECT 250 106 CONECT 251 107 CONECT 252 107 CONECT 253 107 CONECT 254 110 CONECT 255 112 CONECT 256 112 CONECT 257 112 CONECT 258 113 CONECT 259 113 CONECT 260 113 CONECT 261 116 CONECT 262 117 CONECT 263 118 CONECT 264 118 CONECT 265 119 CONECT 266 120 CONECT 267 120 CONECT 268 120 CONECT 269 121 CONECT 270 121 CONECT 271 121 CONECT 272 124 CONECT 273 125 CONECT 274 125 CONECT 275 126 CONECT 276 126 CONECT 277 129 CONECT 278 130 CONECT 279 130 CONECT 280 131 CONECT 281 131 CONECT 282 132 MASTER 0 0 0 0 0 0 0 0 282 0 568 0 END SMILES for NP0013803 (Microbacterin B)[H]OC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(O[H])C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)[C@@](N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013803 (Microbacterin B)InChI=1S/C90H150N20O22/c1-26-90(25,106-72(122)60(49-56-32-28-27-29-33-56)100-78(128)86(17,18)107-79(129)87(19,20)103-68(118)54(9)96-73(123)61-34-30-43-109(61)81(131)89(23,24)101-55(10)112)82(132)110-44-31-35-62(110)74(124)95-53(8)67(117)102-83(11,12)66(116)75(125)93-40-37-64(114)97-58(47-51(4)5)70(120)104-84(13,14)76(126)94-41-38-65(115)98-59(48-52(6)7)71(121)105-88(21,22)80(130)108-85(15,16)77(127)99-57(46-50(2)3)69(119)92-39-36-63(113)91-42-45-111/h27-29,32-33,50-54,57-62,66,111,116H,26,30-31,34-49H2,1-25H3,(H,91,113)(H,92,119)(H,93,125)(H,94,126)(H,95,124)(H,96,123)(H,97,114)(H,98,115)(H,99,127)(H,100,128)(H,101,112)(H,102,117)(H,103,118)(H,104,120)(H,105,121)(H,106,122)(H,107,129)(H,108,130)/t53-,54-,57-,58-,59-,60-,61-,62-,66-,90+/m0/s1 3D Structure for NP0013803 (Microbacterin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C90H150N20O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1864.3080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1863.12336 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-{3-[(2R)-3-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-(2-{2-[(2S)-2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-2-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-2-hydroxy-3-methylbutanamido]propanamido}-N-{1-[(2-{[(1S)-1-({1-[(1-{[(1S)-1-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-{3-[(2R)-3-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-(2-{2-[(2S)-2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanamido}-2-methylpropanamido)-3-phenylpropanamido]-2-methylbutanoyl]pyrrolidin-2-yl]formamido}propanamido]-2-hydroxy-3-methylbutanamido]propanamido}-N-{1-[(2-{[(1S)-1-({1-[(1-{[(1S)-1-({2-[(2-hydroxyethyl)carbamoyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}ethyl)carbamoyl]-1-methylethyl}-4-methylpentanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@@](C)(NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NC(C)(C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NCCO | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H150N20O22/c1-26-90(25,106-72(122)60(49-56-32-28-27-29-33-56)100-78(128)86(17,18)107-79(129)87(19,20)103-68(118)54(9)96-73(123)61-34-30-43-109(61)81(131)89(23,24)101-55(10)112)82(132)110-44-31-35-62(110)74(124)95-53(8)67(117)102-83(11,12)66(116)75(125)93-40-37-64(114)97-58(47-51(4)5)70(120)104-84(13,14)76(126)94-41-38-65(115)98-59(48-52(6)7)71(121)105-88(21,22)80(130)108-85(15,16)77(127)99-57(46-50(2)3)69(119)92-39-36-63(113)91-42-45-111/h27-29,32-33,50-54,57-62,66,111,116H,26,30-31,34-49H2,1-25H3,(H,91,113)(H,92,119)(H,93,125)(H,94,126)(H,95,124)(H,96,123)(H,97,114)(H,98,115)(H,99,127)(H,100,128)(H,101,112)(H,102,117)(H,103,118)(H,104,120)(H,105,121)(H,106,122)(H,107,129)(H,108,130)/t53-,54-,57-,58-,59-,60-,61-,62-,66-,90+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HWHOMWZHIGCMHZ-YUGPPKNGSA-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 | NPA020218 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438692 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139588739 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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