Showing NP-Card for CmCTI-I (NP0085236)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 05:48:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 05:48:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085236 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CmCTI-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CmCTI-I is found in Cucumis melo var. conomon Makino . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-6-amino-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-6-amino-2-({[(2S)-1-[(2R)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyhexylidene]amino}-4-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0085236 (CmCTI-I)Mrv1652304292207482D 210211 0 0 1 0 999 V2000 48.9870 -7.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1898 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9749 -8.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.5573 -8.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3424 -9.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9247 -10.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.7220 -10.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7098 -11.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2922 -11.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0773 -12.4448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 49.6597 -13.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5451 -9.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1776 -8.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5953 -7.9300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 47.6074 -6.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7924 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4191 -6.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0034 -5.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7379 -6.1067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.4736 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1647 -6.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9004 -5.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.9450 -4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2539 -4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6074 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6520 -2.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5916 -6.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3273 -5.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0184 -6.3383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9738 -7.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2381 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6650 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6204 -8.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7542 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4453 -6.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1810 -6.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.2256 -5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9613 -4.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0059 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6525 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8721 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6079 -6.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2990 -6.5700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.2544 -7.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9455 -7.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6813 -7.4711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 58.3724 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0347 -6.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7258 -6.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4616 -6.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.5062 -5.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8150 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8596 -4.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1685 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2131 -2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1527 -6.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8884 -6.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5796 -6.8017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.5350 -7.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2261 -8.0760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.3153 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0064 -6.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7421 -6.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.7867 -5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0956 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1402 -4.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4490 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4936 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.4333 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1690 -6.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8601 -7.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.8155 -7.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5067 -8.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4621 -9.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1532 -9.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.7263 -9.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5958 -6.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2870 -7.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.0227 -6.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 67.0673 -5.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8030 -5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8476 -4.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4941 -5.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.7138 -7.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4495 -6.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.1407 -7.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.0961 -8.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7872 -8.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.8764 -6.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5675 -7.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.3032 -6.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.3478 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0836 -5.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1281 -4.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.7747 -6.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.9944 -7.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7301 -7.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.4212 -7.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 73.3766 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.0678 -8.7711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 74.1570 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8481 -7.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.5838 -7.2008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 75.6284 -6.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.3641 -6.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4087 -5.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0553 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2749 -7.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0107 -7.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.7018 -7.7285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.6572 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3483 -9.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.0841 -8.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3037 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4375 -7.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1286 -7.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.8644 -7.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 79.9090 -6.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6447 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6893 -5.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.3358 -6.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5555 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2912 -7.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.9824 -7.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.9378 -8.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.6289 -9.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 82.7181 -7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4092 -8.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 84.1449 -7.6641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 84.1895 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.9252 -6.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4984 -6.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8361 -8.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5718 -7.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 86.2629 -8.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 86.2183 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.9095 -9.4662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 86.9986 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.6898 -8.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 88.4255 -7.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 88.4701 -7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2058 -6.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2504 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8969 -7.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.1166 -8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8523 -7.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 90.5435 -8.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 90.4989 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1900 -9.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1454 -10.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.8366 -10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.7920 -11.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 91.2792 -8.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.9703 -8.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 92.7060 -8.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 92.7506 -7.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.4864 -6.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.5309 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.8398 -5.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.2667 -5.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 93.3972 -8.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.1329 -8.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 94.8240 -8.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.5598 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.2509 -8.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 96.9866 -8.3592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 97.6777 -8.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.6332 -9.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.3243 -10.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.2797 -10.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.5440 -11.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.8528 -10.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.8974 -10.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.0312 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.3401 -7.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 96.3847 -6.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 97.1204 -5.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.1650 -5.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 95.6935 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.7381 -4.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 95.0470 -4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.0916 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.4004 -3.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 95.8273 -3.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.9578 -6.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 97.7669 -7.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 95.6043 -7.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 93.3526 -9.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 91.3238 -7.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 89.0720 -9.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 87.0432 -6.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.7915 -8.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.7627 -6.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5109 -8.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.4821 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.2304 -8.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.2015 -6.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.9498 -8.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9210 -6.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.6692 -8.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.6404 -5.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.3887 -7.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3599 -5.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1081 -7.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.0793 -5.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.8276 -7.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7987 -5.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5470 -7.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5182 -4.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 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 5 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 15 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 15 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 6 0 0 0 30 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 37 42 1 0 0 0 0 42 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 44 49 1 0 0 0 0 49 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 1 0 0 0 0 59 58 1 6 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 64 63 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 64 70 1 0 0 0 0 70 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 2 0 0 0 0 72 78 1 0 0 0 0 78 79 1 0 0 0 0 80 79 1 1 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 80 85 1 0 0 0 0 85 86 1 0 0 0 0 87 86 1 6 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 90 91 1 0 0 0 0 92 91 1 1 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 92 97 1 0 0 0 0 97 98 1 0 0 0 0 99 98 1 6 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 99102 1 0 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0 0 0 0 0 0 0 0 47.1776 -8.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5953 -7.9300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 47.6074 -6.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7924 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4191 -6.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0034 -5.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7379 -6.1067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.4736 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1647 -6.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9004 -5.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.9450 -4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2539 -4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6074 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6520 -2.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5916 -6.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3273 -5.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0184 -6.3383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9738 -7.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2381 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6650 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6204 -8.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7542 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4453 -6.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1810 -6.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.2256 -5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9613 -4.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0059 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6525 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8721 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6079 -6.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2990 -6.5700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.2544 -7.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9455 -7.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6813 -7.4711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 58.3724 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0347 -6.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7258 -6.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4616 -6.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.5062 -5.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8150 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8596 -4.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1685 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2131 -2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1527 -6.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8884 -6.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5796 -6.8017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.5350 -7.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2261 -8.0760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.3153 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0064 -6.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7421 -6.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.7867 -5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0956 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1402 -4.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4490 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4936 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.4333 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1690 -6.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8601 -7.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.8155 -7.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5067 -8.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4621 -9.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1532 -9.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.7263 -9.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5958 -6.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2870 -7.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.0227 -6.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 67.0673 -5.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8030 -5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8476 -4.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4941 -5.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.7138 -7.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4495 -6.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.1407 -7.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.0961 -8.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7872 -8.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.8764 -6.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5675 -7.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.3032 -6.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.3478 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0836 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0 0 0 0 0 0 0 0 0 0 78.3037 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4375 -7.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1286 -7.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.8644 -7.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 79.9090 -6.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6447 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6893 -5.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.3358 -6.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5555 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2912 -7.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.9824 -7.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.9378 -8.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.6289 -9.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 82.7181 -7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4092 -8.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 84.1449 -7.6641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 84.1895 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.9252 -6.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4984 -6.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8361 -8.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5718 -7.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 86.2629 -8.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 86.2183 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.9095 -9.4662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 86.9986 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.6898 -8.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 88.4255 -7.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 88.4701 -7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2058 -6.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2504 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8969 -7.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.1166 -8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8523 -7.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 90.5435 -8.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 90.4989 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1900 -9.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1454 -10.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.8366 -10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.7920 -11.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 91.2792 -8.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.9703 -8.5008 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InChI=1S/C130H219N33O39S8/c1-15-70(12)104(162-113(185)76(33-22-26-44-134)146-127(199)95-34-27-45-163(95)130(202)94(64-208)160-105(177)72(135)39-46-209-13)129(201)153-83(51-68(8)9)115(187)145-79(40-47-210-14)112(184)140-75(32-21-25-43-133)110(182)156-90(60-204)123(195)142-74(31-20-24-42-132)109(181)144-78(35-37-96(136)165)111(183)150-85(53-99(169)170)119(191)154-88(58-164)122(194)152-87(55-101(173)174)121(193)157-91(61-205)124(196)149-82(50-67(6)7)116(188)147-81(49-66(4)5)117(189)151-86(54-100(171)172)120(192)158-93(63-207)126(198)161-103(69(10)11)128(200)159-92(62-206)125(197)148-80(48-65(2)3)114(186)141-73(30-19-23-41-131)108(180)143-77(36-38-98(167)168)106(178)137-56-97(166)139-84(52-71-28-17-16-18-29-71)118(190)155-89(59-203)107(179)138-57-102(175)176/h16-18,28-29,65-70,72-95,103-104,164,203-208H,15,19-27,30-64,131-135H2,1-14H3,(H2,136,165)(H,137,178)(H,138,179)(H,139,166)(H,140,184)(H,141,186)(H,142,195)(H,143,180)(H,144,181)(H,145,187)(H,146,199)(H,147,188)(H,148,197)(H,149,196)(H,150,183)(H,151,189)(H,152,194)(H,153,201)(H,154,191)(H,155,190)(H,156,182)(H,157,193)(H,158,192)(H,159,200)(H,160,177)(H,161,198)(H,162,185)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/t70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-/m0/s1 > <INCHI_KEY> ZEUJCVIADBEMLB-AHYKMUICSA-N > <FORMULA> C130H219N33O39S8 > <MOLECULAR_WEIGHT> 3124.85 > <EXACT_MASS> 3122.393363756 > <JCHEM_ACCEPTOR_COUNT> 44 > <JCHEM_ATOM_COUNT> 429 > <JCHEM_AVERAGE_POLARIZABILITY> 319.94502238501275 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 44 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid > <ALOGPS_LOGP> -1.43 > <JCHEM_LOGP> -17.813867719355894 > <ALOGPS_LOGS> -5.86 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.180958970985504 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.774278696286831 > <JCHEM_PKA_STRONGEST_BASIC> 10.68258355059262 > <JCHEM_POLAR_SURFACE_AREA> 1156.8300000000002 > <JCHEM_REFRACTIVITY> 780.9709000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 108 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0085236 (CmCTI-I)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 91.442 -13.614 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 89.954 -14.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 89.553 -15.497 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 90.640 -16.588 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 90.239 -18.075 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 91.326 -19.166 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 92.814 -18.770 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 90.925 -20.653 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 92.012 -21.743 0.000 0.00 0.00 C+0 HETATM 10 S UNK 0 91.611 -23.230 0.000 0.00 0.00 S+0 HETATM 11 C UNK 0 92.698 -24.321 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 88.751 -18.471 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 88.065 -15.893 0.000 0.00 0.00 C+0 HETATM 14 S UNK 0 86.978 -14.803 0.000 0.00 0.00 S+0 HETATM 15 N UNK 0 88.867 -12.920 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 87.346 -13.158 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 86.649 -11.785 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 87.740 -10.698 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 89.111 -11.399 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 90.484 -10.702 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 91.774 -11.543 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 93.148 -10.846 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 93.231 -9.309 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 91.941 -8.468 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 92.024 -6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 90.734 -6.089 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 90.817 -4.551 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 94.438 -11.687 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 95.811 -10.991 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 97.101 -11.832 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 97.018 -13.369 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 95.644 -14.066 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 98.308 -14.210 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 98.225 -15.748 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 98.474 -11.135 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 99.765 -11.976 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 101.138 -11.279 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 101.221 -9.741 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 102.594 -9.044 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 102.678 -7.507 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 103.885 -9.885 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 102.428 -12.120 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 103.801 -11.423 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 105.091 -12.264 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 105.008 -13.802 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 106.298 -14.643 0.000 0.00 0.00 C+0 HETATM 47 S UNK 0 107.672 -13.946 0.000 0.00 0.00 S+0 HETATM 48 C UNK 0 108.962 -14.787 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 106.465 -11.567 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 107.755 -12.408 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 109.128 -11.711 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 109.211 -10.174 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 107.921 -9.333 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 108.005 -7.795 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 106.715 -6.954 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 106.798 -5.416 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 110.418 -12.552 0.000 0.00 0.00 C+0 HETATM 58 N UNK 0 111.792 -11.856 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 113.082 -12.697 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 112.999 -14.234 0.000 0.00 0.00 C+0 HETATM 61 S UNK 0 114.289 -15.075 0.000 0.00 0.00 S+0 HETATM 62 C UNK 0 114.455 -12.000 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 115.745 -12.841 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 117.119 -12.144 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 117.202 -10.606 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 115.912 -9.765 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 115.995 -8.227 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 114.705 -7.387 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 114.788 -5.849 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 118.409 -12.985 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 119.782 -12.288 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 121.072 -13.129 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 120.989 -14.667 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 122.279 -15.508 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 122.196 -17.046 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 123.486 -17.886 0.000 0.00 0.00 N+0 HETATM 77 O UNK 0 120.823 -17.742 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 122.446 -12.432 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 123.736 -13.273 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 125.109 -12.576 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 125.192 -11.039 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 126.566 -10.342 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 126.649 -8.804 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 127.856 -11.183 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 126.399 -13.417 0.000 0.00 0.00 C+0 HETATM 86 N UNK 0 127.772 -12.721 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 129.063 -13.562 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 128.979 -15.099 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 130.269 -15.940 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 130.436 -12.865 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 131.726 -13.706 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 133.099 -13.009 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 133.183 -11.471 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 134.556 -10.774 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 134.639 -9.237 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 135.846 -11.615 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 134.390 -13.850 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 135.763 -13.153 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 137.053 -13.994 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 136.970 -15.532 0.000 0.00 0.00 C+0 HETATM 101 S UNK 0 138.260 -16.373 0.000 0.00 0.00 S+0 HETATM 102 C UNK 0 138.426 -13.297 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 139.716 -14.138 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 141.090 -13.441 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 141.173 -11.904 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 142.546 -11.207 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 142.630 -9.669 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 143.836 -12.048 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 142.380 -14.282 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 143.753 -13.586 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 145.043 -14.427 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 144.960 -15.964 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 146.250 -16.805 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 147.624 -16.108 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 146.167 -18.343 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 146.417 -13.730 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 147.707 -14.571 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 149.080 -13.874 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 149.163 -12.336 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 150.537 -11.639 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 150.620 -10.102 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 151.827 -12.480 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 150.370 -14.715 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 151.744 -14.018 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 153.034 -14.859 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 152.950 -16.397 0.000 0.00 0.00 C+0 HETATM 127 S UNK 0 154.241 -17.238 0.000 0.00 0.00 S+0 HETATM 128 C UNK 0 154.407 -14.162 0.000 0.00 0.00 C+0 HETATM 129 N UNK 0 155.697 -15.003 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 157.071 -14.306 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 157.154 -12.769 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 158.527 -12.072 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 155.864 -11.928 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 158.361 -15.147 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 159.734 -14.451 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 161.024 -15.292 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 160.941 -16.829 0.000 0.00 0.00 C+0 HETATM 138 S UNK 0 162.231 -17.670 0.000 0.00 0.00 S+0 HETATM 139 C UNK 0 162.397 -14.595 0.000 0.00 0.00 C+0 HETATM 140 N UNK 0 163.688 -15.436 0.000 0.00 0.00 N+0 HETATM 141 C UNK 0 165.061 -14.739 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 165.144 -13.201 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 166.517 -12.504 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 166.601 -10.967 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 167.808 -13.345 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 166.351 -15.580 0.000 0.00 0.00 C+0 HETATM 147 N UNK 0 167.724 -14.883 0.000 0.00 0.00 N+0 HETATM 148 C UNK 0 169.014 -15.724 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 168.931 -17.262 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 170.221 -18.103 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 170.138 -19.640 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 171.428 -20.481 0.000 0.00 0.00 C+0 HETATM 153 N UNK 0 171.345 -22.019 0.000 0.00 0.00 N+0 HETATM 154 C UNK 0 170.388 -15.027 0.000 0.00 0.00 C+0 HETATM 155 N UNK 0 171.678 -15.868 0.000 0.00 0.00 N+0 HETATM 156 C UNK 0 173.051 -15.171 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 173.135 -13.634 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 174.508 -12.937 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 174.591 -11.399 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 173.301 -10.558 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 175.964 -10.702 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 174.341 -16.012 0.000 0.00 0.00 C+0 HETATM 163 N UNK 0 175.715 -15.316 0.000 0.00 0.00 N+0 HETATM 164 C UNK 0 177.005 -16.156 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 178.378 -15.460 0.000 0.00 0.00 C+0 HETATM 166 N UNK 0 179.668 -16.301 0.000 0.00 0.00 N+0 HETATM 167 C UNK 0 181.042 -15.604 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 182.332 -16.445 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 182.249 -17.983 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 183.539 -18.824 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 183.455 -20.361 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 182.082 -21.058 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 180.792 -20.217 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 180.875 -18.679 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 181.125 -14.066 0.000 0.00 0.00 C+0 HETATM 176 N UNK 0 179.835 -13.225 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 179.918 -11.687 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 181.291 -10.991 0.000 0.00 0.00 C+0 HETATM 179 S UNK 0 181.375 -9.453 0.000 0.00 0.00 S+0 HETATM 180 C UNK 0 178.628 -10.846 0.000 0.00 0.00 C+0 HETATM 181 N UNK 0 178.711 -9.309 0.000 0.00 0.00 N+0 HETATM 182 C UNK 0 177.421 -8.468 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 177.504 -6.930 0.000 0.00 0.00 C+0 HETATM 184 O UNK 0 176.214 -6.089 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 178.878 -6.233 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 177.255 -11.543 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 182.498 -13.369 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 178.461 -13.922 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 174.258 -17.550 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 170.471 -13.489 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 166.268 -17.118 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 162.481 -13.057 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 158.277 -16.685 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 154.490 -12.624 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 150.287 -16.253 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 146.500 -12.192 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 142.297 -15.820 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 138.510 -11.759 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 134.306 -15.388 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 130.519 -11.327 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 126.316 -14.955 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 122.529 -10.895 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 118.326 -14.523 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 114.538 -10.462 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 110.335 -14.090 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 106.548 -10.030 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 102.345 -13.658 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 98.558 -9.597 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 94.354 -13.225 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 90.567 -9.165 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 15 CONECT 3 2 4 13 CONECT 4 3 5 CONECT 5 4 6 12 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 CONECT 12 5 CONECT 13 3 14 CONECT 14 13 CONECT 15 2 16 19 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 15 20 CONECT 20 19 21 210 CONECT 21 20 22 CONECT 22 21 23 28 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 CONECT 28 22 29 209 CONECT 29 28 30 CONECT 30 29 31 35 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 CONECT 35 30 36 208 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 37 43 207 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 CONECT 49 44 50 206 CONECT 50 49 51 CONECT 51 50 52 57 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 CONECT 57 51 58 205 CONECT 58 57 59 CONECT 59 58 60 62 CONECT 60 59 61 CONECT 61 60 CONECT 62 59 63 204 CONECT 63 62 64 CONECT 64 63 65 70 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 CONECT 70 64 71 203 CONECT 71 70 72 CONECT 72 71 73 78 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 CONECT 78 72 79 202 CONECT 79 78 80 CONECT 80 79 81 85 CONECT 81 80 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 80 86 201 CONECT 86 85 87 CONECT 87 86 88 90 CONECT 88 87 89 CONECT 89 88 CONECT 90 87 91 200 CONECT 91 90 92 CONECT 92 91 93 97 CONECT 93 92 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 CONECT 97 92 98 199 CONECT 98 97 99 CONECT 99 98 100 102 CONECT 100 99 101 CONECT 101 100 CONECT 102 99 103 198 CONECT 103 102 104 CONECT 104 103 105 109 CONECT 105 104 106 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 CONECT 109 104 110 197 CONECT 110 109 111 CONECT 111 110 112 116 CONECT 112 111 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 111 117 196 CONECT 117 116 118 CONECT 118 117 119 123 CONECT 119 118 120 CONECT 120 119 121 122 CONECT 121 120 CONECT 122 120 CONECT 123 118 124 195 CONECT 124 123 125 CONECT 125 124 126 128 CONECT 126 125 127 CONECT 127 126 CONECT 128 125 129 194 CONECT 129 128 130 CONECT 130 129 131 134 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 130 135 193 CONECT 135 134 136 CONECT 136 135 137 139 CONECT 137 136 138 CONECT 138 137 CONECT 139 136 140 192 CONECT 140 139 141 CONECT 141 140 142 146 CONECT 142 141 143 CONECT 143 142 144 145 CONECT 144 143 CONECT 145 143 CONECT 146 141 147 191 CONECT 147 146 148 CONECT 148 147 149 154 CONECT 149 148 150 CONECT 150 149 151 CONECT 151 150 152 CONECT 152 151 153 CONECT 153 152 CONECT 154 148 155 190 CONECT 155 154 156 CONECT 156 155 157 162 CONECT 157 156 158 CONECT 158 157 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 CONECT 162 156 163 189 CONECT 163 162 164 CONECT 164 163 165 CONECT 165 164 166 188 CONECT 166 165 167 CONECT 167 166 168 175 CONECT 168 167 169 CONECT 169 168 170 174 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 173 CONECT 173 172 174 CONECT 174 173 169 CONECT 175 167 176 187 CONECT 176 175 177 CONECT 177 176 178 180 CONECT 178 177 179 CONECT 179 178 CONECT 180 177 181 186 CONECT 181 180 182 CONECT 182 181 183 CONECT 183 182 184 185 CONECT 184 183 CONECT 185 183 CONECT 186 180 CONECT 187 175 CONECT 188 165 CONECT 189 162 CONECT 190 154 CONECT 191 146 CONECT 192 139 CONECT 193 134 CONECT 194 128 CONECT 195 123 CONECT 196 116 CONECT 197 109 CONECT 198 102 CONECT 199 97 CONECT 200 90 CONECT 201 85 CONECT 202 78 CONECT 203 70 CONECT 204 62 CONECT 205 57 CONECT 206 49 CONECT 207 42 CONECT 208 35 CONECT 209 28 CONECT 210 20 MASTER 0 0 0 0 0 0 0 0 210 0 422 0 END SMILES for NP0085236 (CmCTI-I)CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085236 (CmCTI-I)InChI=1S/C130H219N33O39S8/c1-15-70(12)104(162-113(185)76(33-22-26-44-134)146-127(199)95-34-27-45-163(95)130(202)94(64-208)160-105(177)72(135)39-46-209-13)129(201)153-83(51-68(8)9)115(187)145-79(40-47-210-14)112(184)140-75(32-21-25-43-133)110(182)156-90(60-204)123(195)142-74(31-20-24-42-132)109(181)144-78(35-37-96(136)165)111(183)150-85(53-99(169)170)119(191)154-88(58-164)122(194)152-87(55-101(173)174)121(193)157-91(61-205)124(196)149-82(50-67(6)7)116(188)147-81(49-66(4)5)117(189)151-86(54-100(171)172)120(192)158-93(63-207)126(198)161-103(69(10)11)128(200)159-92(62-206)125(197)148-80(48-65(2)3)114(186)141-73(30-19-23-41-131)108(180)143-77(36-38-98(167)168)106(178)137-56-97(166)139-84(52-71-28-17-16-18-29-71)118(190)155-89(59-203)107(179)138-57-102(175)176/h16-18,28-29,65-70,72-95,103-104,164,203-208H,15,19-27,30-64,131-135H2,1-14H3,(H2,136,165)(H,137,178)(H,138,179)(H,139,166)(H,140,184)(H,141,186)(H,142,195)(H,143,180)(H,144,181)(H,145,187)(H,146,199)(H,147,188)(H,148,197)(H,149,196)(H,150,183)(H,151,189)(H,152,194)(H,153,201)(H,154,191)(H,155,190)(H,156,182)(H,157,193)(H,158,192)(H,159,200)(H,160,177)(H,161,198)(H,162,185)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/t70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-/m0/s1 3D Structure for NP0085236 (CmCTI-I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C130H219N33O39S8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 3124.8500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 3122.39336 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C130H219N33O39S8/c1-15-70(12)104(162-113(185)76(33-22-26-44-134)146-127(199)95-34-27-45-163(95)130(202)94(64-208)160-105(177)72(135)39-46-209-13)129(201)153-83(51-68(8)9)115(187)145-79(40-47-210-14)112(184)140-75(32-21-25-43-133)110(182)156-90(60-204)123(195)142-74(31-20-24-42-132)109(181)144-78(35-37-96(136)165)111(183)150-85(53-99(169)170)119(191)154-88(58-164)122(194)152-87(55-101(173)174)121(193)157-91(61-205)124(196)149-82(50-67(6)7)116(188)147-81(49-66(4)5)117(189)151-86(54-100(171)172)120(192)158-93(63-207)126(198)161-103(69(10)11)128(200)159-92(62-206)125(197)148-80(48-65(2)3)114(186)141-73(30-19-23-41-131)108(180)143-77(36-38-98(167)168)106(178)137-56-97(166)139-84(52-71-28-17-16-18-29-71)118(190)155-89(59-203)107(179)138-57-102(175)176/h16-18,28-29,65-70,72-95,103-104,164,203-208H,15,19-27,30-64,131-135H2,1-14H3,(H2,136,165)(H,137,178)(H,138,179)(H,139,166)(H,140,184)(H,141,186)(H,142,195)(H,143,180)(H,144,181)(H,145,187)(H,146,199)(H,147,188)(H,148,197)(H,149,196)(H,150,183)(H,151,189)(H,152,194)(H,153,201)(H,154,191)(H,155,190)(H,156,182)(H,157,193)(H,158,192)(H,159,200)(H,160,177)(H,161,198)(H,162,185)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/t70-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZEUJCVIADBEMLB-AHYKMUICSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00055024 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163183839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |