Showing NP-Card for CPTI III (NP0085568)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:04:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:04:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085568 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CPTI III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CPTI III is found in Cucurbita pepo . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2R)-2-{[(2S,3S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-6-amino-2-({[(2S)-1-[(2R)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-3-methylbutylidene]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}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]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-hydroxypropylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085568 (CPTI III)Mrv1652304292208042D 249252 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 48.7098 -11.0639 0.0000 N 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 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2801 -12.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6977 -12.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9004 -12.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3181 -11.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.5208 -11.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.3059 -12.7091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9385 -11.3282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.6597 -13.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4448 -13.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0271 -14.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8244 -14.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4068 -14.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2040 -14.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4189 -13.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7864 -15.1545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8122 -15.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.3946 -15.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1797 -16.5875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 49.3825 -16.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1676 -17.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3703 -17.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.1554 -18.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7880 -17.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7621 -17.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5472 -17.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1296 -18.5527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9268 -18.3405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.9147 -19.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4970 -19.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3121 -19.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6854 -20.5416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.1010 -21.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3666 -20.7482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.7499 -18.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.1919 -15.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6475 -14.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.0894 -11.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7220 -10.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3043 -10.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9369 -9.2587 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 59.2419 -5.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2865 -4.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5953 -3.8026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.0222 -3.8798 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1086 -10.4058 0.0000 N 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 78.4375 -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 C 0 0 0 0 0 0 0 0 0 0 0 0 81.4250 -5.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.9981 -4.9611 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 1 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 84.9252 -6.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.9698 -5.6433 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 90.4097 -10.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 91.8366 -10.9722 0.0000 O 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 93.6168 -6.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.4319 -5.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 94.8052 -6.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.2208 -7.3062 0.0000 N 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 97.4994 -12.1049 0.0000 O 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 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Mrv1652304292208042D
249252 0 0 1 0 999 V2000
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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
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102101 1 1 0 0 0
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104105 1 0 0 0 0
105106 1 0 0 0 0
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130135 1 0 0 0 0
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179180 1 0 0 0 0
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183184 1 0 0 0 0
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186187 1 0 0 0 0
187188 1 0 0 0 0
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185191 1 0 0 0 0
191192 1 0 0 0 0
193192 1 1 0 0 0
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198199 1 0 0 0 0
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193200 1 0 0 0 0
200201 1 0 0 0 0
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202203 1 0 0 0 0
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58249 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085568
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C151H244N42O49S7/c1-15-76(11)119(191-134(226)86(27-19-22-47-154)176-146(238)108-29-24-49-193(108)150(242)107(69-248)189-147(239)118(75(9)10)190-133(225)87(28-23-48-160-151(156)157)170-128(220)90(36-41-112(201)202)172-127(219)89(35-40-111(199)200)168-122(214)83(155)55-80-59-158-70-163-80)148(240)182-96(53-74(7)8)137(229)175-93(44-50-249-14)132(224)173-92(38-43-114(205)206)131(223)185-103(65-244)142(234)171-84(25-17-20-45-152)125(217)169-85(26-18-21-46-153)126(218)180-99(57-115(207)208)139(231)183-101(63-194)141(233)181-100(58-116(209)210)140(232)187-104(66-245)143(235)177-94(51-72(3)4)135(227)165-78(13)121(213)167-88(34-39-110(197)198)130(222)186-106(68-247)145(237)192-120(77(12)16-2)149(241)188-105(67-246)144(236)178-95(52-73(5)6)136(228)174-91(37-42-113(203)204)129(221)179-98(56-81-60-159-71-164-81)123(215)161-61-109(196)166-97(54-79-30-32-82(195)33-31-79)138(230)184-102(64-243)124(216)162-62-117(211)212/h30-33,59-60,70-78,83-108,118-120,194-195,243-248H,15-29,34-58,61-69,152-155H2,1-14H3,(H,158,163)(H,159,164)(H,161,215)(H,162,216)(H,165,227)(H,166,196)(H,167,213)(H,168,214)(H,169,217)(H,170,220)(H,171,234)(H,172,219)(H,173,224)(H,174,228)(H,175,229)(H,176,238)(H,177,235)(H,178,236)(H,179,221)(H,180,218)(H,181,233)(H,182,240)(H,183,231)(H,184,230)(H,185,223)(H,186,222)(H,187,232)(H,188,241)(H,189,239)(H,190,225)(H,191,226)(H,192,237)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,156,157,160)/t76-,77-,78-,83-,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-/m0/s1
> <INCHI_KEY>
PKYXLGHPAJIMBE-KTYHVHHRSA-N
> <FORMULA>
C151H244N42O49S7
> <MOLECULAR_WEIGHT>
3656.28
> <EXACT_MASS>
3653.593730623
> <JCHEM_ACCEPTOR_COUNT>
58
> <JCHEM_ATOM_COUNT>
493
> <JCHEM_AVERAGE_POLARIZABILITY>
367.97012374233424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
55
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]butanoic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-17.50637314135505
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.029038713586022
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6560485299553394
> <JCHEM_PKA_STRONGEST_BASIC>
11.881842466752746
> <JCHEM_POLAR_SURFACE_AREA>
1455.509999999998
> <JCHEM_REFRACTIVITY>
910.7263000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
124
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085568 (CPTI III)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 90.925 -20.653 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 92.012 -21.743 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 91.611 -23.230 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 90.123 -23.626 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 89.036 -22.536 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 87.547 -22.932 0.000 0.00 0.00 C+0 HETATM 13 N UNK 0 86.460 -21.841 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 84.972 -22.237 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 84.571 -23.724 0.000 0.00 0.00 N+0 HETATM 16 N UNK 0 83.885 -21.146 0.000 0.00 0.00 N+0 HETATM 17 N UNK 0 92.698 -24.321 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 92.297 -25.808 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 93.384 -26.899 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 94.872 -26.503 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 95.959 -27.594 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 97.447 -27.198 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 97.849 -25.711 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 98.535 -28.288 0.000 0.00 0.00 O+0 HETATM 25 N UNK 0 92.983 -28.386 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 94.070 -29.476 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 93.669 -30.963 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 92.181 -31.359 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 91.779 -32.846 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 90.291 -33.242 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 89.890 -34.729 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 89.204 -32.151 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 94.756 -32.054 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 94.355 -33.541 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 95.442 -34.632 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 96.930 -34.236 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 95.041 -36.119 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 96.128 -37.209 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 97.649 -36.971 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 98.346 -38.344 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 97.255 -39.431 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 95.884 -38.730 0.000 0.00 0.00 N+0 HETATM 43 O UNK 0 92.867 -33.937 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 95.558 -29.080 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 90.809 -26.204 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 93.500 -21.347 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 92.814 -18.770 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 93.901 -19.861 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 93.215 -17.283 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 88.751 -18.471 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 88.065 -15.893 0.000 0.00 0.00 C+0 HETATM 52 S UNK 0 86.978 -14.803 0.000 0.00 0.00 S+0 HETATM 53 N UNK 0 88.867 -12.920 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 87.346 -13.158 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 86.649 -11.785 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 87.740 -10.698 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 89.111 -11.399 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 90.484 -10.702 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 91.774 -11.543 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 93.148 -10.846 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 93.231 -9.309 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 91.941 -8.468 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 92.024 -6.930 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 90.734 -6.089 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 90.817 -4.551 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 94.438 -11.687 0.000 0.00 0.00 C+0 HETATM 67 N UNK 0 95.811 -10.991 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 97.101 -11.832 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 97.018 -13.369 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 95.644 -14.066 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 98.308 -14.210 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 98.225 -15.748 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 98.474 -11.135 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 99.765 -11.976 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 101.138 -11.279 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 101.221 -9.741 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 102.594 -9.044 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 102.678 -7.507 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 103.885 -9.885 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 102.428 -12.120 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 103.801 -11.423 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 105.091 -12.264 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 105.008 -13.802 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 106.298 -14.643 0.000 0.00 0.00 C+0 HETATM 85 S UNK 0 107.672 -13.946 0.000 0.00 0.00 S+0 HETATM 86 C UNK 0 108.962 -14.787 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 106.465 -11.567 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 107.755 -12.408 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 109.128 -11.711 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 109.211 -10.174 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 110.585 -9.477 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 110.668 -7.939 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 109.378 -7.098 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 112.041 -7.242 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 110.418 -12.552 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 111.792 -11.856 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 113.082 -12.697 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 112.999 -14.234 0.000 0.00 0.00 C+0 HETATM 99 S UNK 0 114.289 -15.075 0.000 0.00 0.00 S+0 HETATM 100 C UNK 0 114.455 -12.000 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 115.745 -12.841 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 117.119 -12.144 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 117.202 -10.606 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 115.912 -9.765 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 115.995 -8.227 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 114.705 -7.387 0.000 0.00 0.00 C+0 HETATM 107 N UNK 0 114.788 -5.849 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 118.409 -12.985 0.000 0.00 0.00 C+0 HETATM 109 N UNK 0 119.782 -12.288 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 121.072 -13.129 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 120.989 -14.667 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 122.279 -15.508 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 122.196 -17.046 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 123.486 -17.886 0.000 0.00 0.00 C+0 HETATM 115 N UNK 0 123.403 -19.424 0.000 0.00 0.00 N+0 HETATM 116 C UNK 0 122.446 -12.432 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 123.736 -13.273 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 125.109 -12.576 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 125.192 -11.039 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 126.566 -10.342 0.000 0.00 0.00 C+0 HETATM 121 O UNK 0 126.649 -8.804 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 127.856 -11.183 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 126.399 -13.417 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 127.772 -12.721 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 129.063 -13.562 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 128.979 -15.099 0.000 0.00 0.00 C+0 HETATM 127 O UNK 0 130.269 -15.940 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 130.436 -12.865 0.000 0.00 0.00 C+0 HETATM 129 N UNK 0 131.726 -13.706 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 133.099 -13.009 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 133.183 -11.471 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 134.556 -10.774 0.000 0.00 0.00 C+0 HETATM 133 O UNK 0 134.639 -9.237 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 135.846 -11.615 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 134.390 -13.850 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 135.763 -13.153 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 137.053 -13.994 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 136.970 -15.532 0.000 0.00 0.00 C+0 HETATM 139 S UNK 0 138.260 -16.373 0.000 0.00 0.00 S+0 HETATM 140 C UNK 0 138.426 -13.297 0.000 0.00 0.00 C+0 HETATM 141 N UNK 0 139.716 -14.138 0.000 0.00 0.00 N+0 HETATM 142 C UNK 0 141.090 -13.441 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 141.173 -11.904 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 142.546 -11.207 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 142.630 -9.669 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 143.836 -12.048 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 142.380 -14.282 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 143.753 -13.586 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 145.043 -14.427 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 144.960 -15.964 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 146.417 -13.730 0.000 0.00 0.00 C+0 HETATM 152 N UNK 0 147.707 -14.571 0.000 0.00 0.00 N+0 HETATM 153 C UNK 0 149.080 -13.874 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 149.163 -12.336 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 150.537 -11.639 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 150.620 -10.102 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 151.993 -9.405 0.000 0.00 0.00 O+0 HETATM 158 O UNK 0 149.330 -9.261 0.000 0.00 0.00 O+0 HETATM 159 C UNK 0 150.370 -14.715 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 151.744 -14.018 0.000 0.00 0.00 N+0 HETATM 161 C UNK 0 153.034 -14.859 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 152.950 -16.397 0.000 0.00 0.00 C+0 HETATM 163 S UNK 0 154.241 -17.238 0.000 0.00 0.00 S+0 HETATM 164 C UNK 0 154.407 -14.162 0.000 0.00 0.00 C+0 HETATM 165 N UNK 0 155.697 -15.003 0.000 0.00 0.00 N+0 HETATM 166 C UNK 0 157.071 -14.306 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 157.154 -12.769 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 155.864 -11.928 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 158.527 -12.072 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 158.610 -10.534 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 158.361 -15.147 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 159.734 -14.451 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 161.024 -15.292 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 160.941 -16.829 0.000 0.00 0.00 C+0 HETATM 175 S UNK 0 162.231 -17.670 0.000 0.00 0.00 S+0 HETATM 176 C UNK 0 162.397 -14.595 0.000 0.00 0.00 C+0 HETATM 177 N UNK 0 163.688 -15.436 0.000 0.00 0.00 N+0 HETATM 178 C UNK 0 165.061 -14.739 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 165.144 -13.201 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 166.517 -12.504 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 166.601 -10.967 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 167.808 -13.345 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 166.351 -15.580 0.000 0.00 0.00 C+0 HETATM 184 N UNK 0 167.724 -14.883 0.000 0.00 0.00 N+0 HETATM 185 C UNK 0 169.014 -15.724 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 168.931 -17.262 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 170.221 -18.103 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 170.138 -19.640 0.000 0.00 0.00 C+0 HETATM 189 O UNK 0 168.765 -20.337 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 171.428 -20.481 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 170.388 -15.027 0.000 0.00 0.00 C+0 HETATM 192 N UNK 0 171.678 -15.868 0.000 0.00 0.00 N+0 HETATM 193 C UNK 0 173.051 -15.171 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 173.135 -13.634 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 174.508 -12.937 0.000 0.00 0.00 C+0 HETATM 196 C UNK 0 174.751 -11.416 0.000 0.00 0.00 C+0 HETATM 197 N UNK 0 176.273 -11.178 0.000 0.00 0.00 N+0 HETATM 198 C UNK 0 176.970 -12.551 0.000 0.00 0.00 C+0 HETATM 199 N UNK 0 175.879 -13.638 0.000 0.00 0.00 N+0 HETATM 200 C UNK 0 174.341 -16.012 0.000 0.00 0.00 C+0 HETATM 201 N UNK 0 175.715 -15.316 0.000 0.00 0.00 N+0 HETATM 202 C UNK 0 177.005 -16.156 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 178.378 -15.460 0.000 0.00 0.00 C+0 HETATM 204 N UNK 0 179.668 -16.301 0.000 0.00 0.00 N+0 HETATM 205 C UNK 0 181.042 -15.604 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 182.332 -16.445 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 182.249 -17.983 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 183.539 -18.824 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 183.455 -20.361 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 182.082 -21.058 0.000 0.00 0.00 C+0 HETATM 211 O UNK 0 181.999 -22.596 0.000 0.00 0.00 O+0 HETATM 212 C UNK 0 180.792 -20.217 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 180.875 -18.679 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 181.125 -14.066 0.000 0.00 0.00 C+0 HETATM 215 N UNK 0 179.835 -13.225 0.000 0.00 0.00 N+0 HETATM 216 C UNK 0 179.918 -11.687 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 181.291 -10.991 0.000 0.00 0.00 C+0 HETATM 218 S UNK 0 181.375 -9.453 0.000 0.00 0.00 S+0 HETATM 219 C UNK 0 178.628 -10.846 0.000 0.00 0.00 C+0 HETATM 220 N UNK 0 178.711 -9.309 0.000 0.00 0.00 N+0 HETATM 221 C UNK 0 177.421 -8.468 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 177.504 -6.930 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 176.214 -6.089 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 178.878 -6.233 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 177.255 -11.543 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 182.498 -13.369 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 178.461 -13.922 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 174.258 -17.550 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 170.471 -13.489 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 166.268 -17.118 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 162.481 -13.057 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 158.277 -16.685 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 154.490 -12.624 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 150.287 -16.253 0.000 0.00 0.00 O+0 HETATM 235 O UNK 0 146.500 -12.192 0.000 0.00 0.00 O+0 HETATM 236 O UNK 0 142.297 -15.820 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 138.510 -11.759 0.000 0.00 0.00 O+0 HETATM 238 O UNK 0 134.306 -15.388 0.000 0.00 0.00 O+0 HETATM 239 O UNK 0 130.519 -11.327 0.000 0.00 0.00 O+0 HETATM 240 O UNK 0 126.316 -14.955 0.000 0.00 0.00 O+0 HETATM 241 O UNK 0 122.529 -10.895 0.000 0.00 0.00 O+0 HETATM 242 O UNK 0 118.326 -14.523 0.000 0.00 0.00 O+0 HETATM 243 O UNK 0 114.538 -10.462 0.000 0.00 0.00 O+0 HETATM 244 O UNK 0 110.335 -14.090 0.000 0.00 0.00 O+0 HETATM 245 O UNK 0 106.548 -10.030 0.000 0.00 0.00 O+0 HETATM 246 O UNK 0 102.345 -13.658 0.000 0.00 0.00 O+0 HETATM 247 O UNK 0 98.558 -9.597 0.000 0.00 0.00 O+0 HETATM 248 O UNK 0 94.354 -13.225 0.000 0.00 0.00 O+0 HETATM 249 O UNK 0 90.567 -9.165 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 53 CONECT 3 2 4 51 CONECT 4 3 5 CONECT 5 4 6 50 CONECT 6 5 7 47 CONECT 7 6 8 CONECT 8 7 9 46 CONECT 9 8 10 17 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 9 18 CONECT 18 17 19 45 CONECT 19 18 20 25 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 19 26 CONECT 26 25 27 44 CONECT 27 26 28 33 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 27 34 CONECT 34 33 35 43 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 42 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 38 CONECT 43 34 CONECT 44 26 CONECT 45 18 CONECT 46 8 CONECT 47 6 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 5 CONECT 51 3 52 CONECT 52 51 CONECT 53 2 54 57 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 53 58 CONECT 58 57 59 249 CONECT 59 58 60 CONECT 60 59 61 66 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 60 67 248 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 CONECT 73 68 74 247 CONECT 74 73 75 CONECT 75 74 76 80 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 CONECT 80 75 81 246 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 CONECT 87 82 88 245 CONECT 88 87 89 CONECT 89 88 90 95 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 89 96 244 CONECT 96 95 97 CONECT 97 96 98 100 CONECT 98 97 99 CONECT 99 98 CONECT 100 97 101 243 CONECT 101 100 102 CONECT 102 101 103 108 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 CONECT 108 102 109 242 CONECT 109 108 110 CONECT 110 109 111 116 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 CONECT 116 110 117 241 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 123 118 124 240 CONECT 124 123 125 CONECT 125 124 126 128 CONECT 126 125 127 CONECT 127 126 CONECT 128 125 129 239 CONECT 129 128 130 CONECT 130 129 131 135 CONECT 131 130 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 130 136 238 CONECT 136 135 137 CONECT 137 136 138 140 CONECT 138 137 139 CONECT 139 138 CONECT 140 137 141 237 CONECT 141 140 142 CONECT 142 141 143 147 CONECT 143 142 144 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 CONECT 147 142 148 236 CONECT 148 147 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 152 235 CONECT 152 151 153 CONECT 153 152 154 159 CONECT 154 153 155 CONECT 155 154 156 CONECT 156 155 157 158 CONECT 157 156 CONECT 158 156 CONECT 159 153 160 234 CONECT 160 159 161 CONECT 161 160 162 164 CONECT 162 161 163 CONECT 163 162 CONECT 164 161 165 233 CONECT 165 164 166 CONECT 166 165 167 171 CONECT 167 166 168 169 CONECT 168 167 CONECT 169 167 170 CONECT 170 169 CONECT 171 166 172 232 CONECT 172 171 173 CONECT 173 172 174 176 CONECT 174 173 175 CONECT 175 174 CONECT 176 173 177 231 CONECT 177 176 178 CONECT 178 177 179 183 CONECT 179 178 180 CONECT 180 179 181 182 CONECT 181 180 CONECT 182 180 CONECT 183 178 184 230 CONECT 184 183 185 CONECT 185 184 186 191 CONECT 186 185 187 CONECT 187 186 188 CONECT 188 187 189 190 CONECT 189 188 CONECT 190 188 CONECT 191 185 192 229 CONECT 192 191 193 CONECT 193 192 194 200 CONECT 194 193 195 CONECT 195 194 196 199 CONECT 196 195 197 CONECT 197 196 198 CONECT 198 197 199 CONECT 199 198 195 CONECT 200 193 201 228 CONECT 201 200 202 CONECT 202 201 203 CONECT 203 202 204 227 CONECT 204 203 205 CONECT 205 204 206 214 CONECT 206 205 207 CONECT 207 206 208 213 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 211 212 CONECT 211 210 CONECT 212 210 213 CONECT 213 212 207 CONECT 214 205 215 226 CONECT 215 214 216 CONECT 216 215 217 219 CONECT 217 216 218 CONECT 218 217 CONECT 219 216 220 225 CONECT 220 219 221 CONECT 221 220 222 CONECT 222 221 223 224 CONECT 223 222 CONECT 224 222 CONECT 225 219 CONECT 226 214 CONECT 227 203 CONECT 228 200 CONECT 229 191 CONECT 230 183 CONECT 231 176 CONECT 232 171 CONECT 233 164 CONECT 234 159 CONECT 235 151 CONECT 236 147 CONECT 237 140 CONECT 238 135 CONECT 239 128 CONECT 240 123 CONECT 241 116 CONECT 242 108 CONECT 243 100 CONECT 244 95 CONECT 245 87 CONECT 246 80 CONECT 247 73 CONECT 248 66 CONECT 249 58 MASTER 0 0 0 0 0 0 0 0 249 0 504 0 END SMILES for NP0085568 (CPTI III)CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085568 (CPTI III)InChI=1S/C151H244N42O49S7/c1-15-76(11)119(191-134(226)86(27-19-22-47-154)176-146(238)108-29-24-49-193(108)150(242)107(69-248)189-147(239)118(75(9)10)190-133(225)87(28-23-48-160-151(156)157)170-128(220)90(36-41-112(201)202)172-127(219)89(35-40-111(199)200)168-122(214)83(155)55-80-59-158-70-163-80)148(240)182-96(53-74(7)8)137(229)175-93(44-50-249-14)132(224)173-92(38-43-114(205)206)131(223)185-103(65-244)142(234)171-84(25-17-20-45-152)125(217)169-85(26-18-21-46-153)126(218)180-99(57-115(207)208)139(231)183-101(63-194)141(233)181-100(58-116(209)210)140(232)187-104(66-245)143(235)177-94(51-72(3)4)135(227)165-78(13)121(213)167-88(34-39-110(197)198)130(222)186-106(68-247)145(237)192-120(77(12)16-2)149(241)188-105(67-246)144(236)178-95(52-73(5)6)136(228)174-91(37-42-113(203)204)129(221)179-98(56-81-60-159-71-164-81)123(215)161-61-109(196)166-97(54-79-30-32-82(195)33-31-79)138(230)184-102(64-243)124(216)162-62-117(211)212/h30-33,59-60,70-78,83-108,118-120,194-195,243-248H,15-29,34-58,61-69,152-155H2,1-14H3,(H,158,163)(H,159,164)(H,161,215)(H,162,216)(H,165,227)(H,166,196)(H,167,213)(H,168,214)(H,169,217)(H,170,220)(H,171,234)(H,172,219)(H,173,224)(H,174,228)(H,175,229)(H,176,238)(H,177,235)(H,178,236)(H,179,221)(H,180,218)(H,181,233)(H,182,240)(H,183,231)(H,184,230)(H,185,223)(H,186,222)(H,187,232)(H,188,241)(H,189,239)(H,190,225)(H,191,226)(H,192,237)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,156,157,160)/t76-,77-,78-,83-,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-/m0/s1 3D Structure for NP0085568 (CPTI III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C151H244N42O49S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3656.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3653.59373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido}-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)C(CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C151H244N42O49S7/c1-15-76(11)119(191-134(226)86(27-19-22-47-154)176-146(238)108-29-24-49-193(108)150(242)107(69-248)189-147(239)118(75(9)10)190-133(225)87(28-23-48-160-151(156)157)170-128(220)90(36-41-112(201)202)172-127(219)89(35-40-111(199)200)168-122(214)83(155)55-80-59-158-70-163-80)148(240)182-96(53-74(7)8)137(229)175-93(44-50-249-14)132(224)173-92(38-43-114(205)206)131(223)185-103(65-244)142(234)171-84(25-17-20-45-152)125(217)169-85(26-18-21-46-153)126(218)180-99(57-115(207)208)139(231)183-101(63-194)141(233)181-100(58-116(209)210)140(232)187-104(66-245)143(235)177-94(51-72(3)4)135(227)165-78(13)121(213)167-88(34-39-110(197)198)130(222)186-106(68-247)145(237)192-120(77(12)16-2)149(241)188-105(67-246)144(236)178-95(52-73(5)6)136(228)174-91(37-42-113(203)204)129(221)179-98(56-81-60-159-71-164-81)123(215)161-61-109(196)166-97(54-79-30-32-82(195)33-31-79)138(230)184-102(64-243)124(216)162-62-117(211)212/h30-33,59-60,70-78,83-108,118-120,194-195,243-248H,15-29,34-58,61-69,152-155H2,1-14H3,(H,158,163)(H,159,164)(H,161,215)(H,162,216)(H,165,227)(H,166,196)(H,167,213)(H,168,214)(H,169,217)(H,170,220)(H,171,234)(H,172,219)(H,173,224)(H,174,228)(H,175,229)(H,176,238)(H,177,235)(H,178,236)(H,179,221)(H,180,218)(H,181,233)(H,182,240)(H,183,231)(H,184,230)(H,185,223)(H,186,222)(H,187,232)(H,188,241)(H,189,239)(H,190,225)(H,191,226)(H,192,237)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,156,157,160)/t76-,77-,78-,83-,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-,119-,120-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PKYXLGHPAJIMBE-KTYHVHHRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | C00055472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183835 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
