Showing NP-Card for CPTI II (NP0085567)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 06:03:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 06:03:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0085567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CPTI II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CPTI II 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-{[(2S)-2-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 NP0085567 (CPTI II)Mrv1652304292208042D 221223 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 1 0 0 0 0 0 0 0 0 0 48.2801 -12.6570 0.0000 N 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 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1919 -15.5788 0.0000 N 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 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 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 8 18 2 0 0 0 0 6 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 5 22 2 0 0 0 0 3 23 1 0 0 0 0 23 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 1 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 47 46 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 47 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 61 60 1 1 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 61 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1 0 M END 3D SDF for NP0085567 (CPTI II)Mrv1652304292208042D 221223 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 1 0 0 0 0 0 0 0 0 0 48.2801 -12.6570 0.0000 N 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 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 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 N 0 0 0 0 0 0 0 0 0 0 0 0 51.1919 -15.5788 0.0000 N 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 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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@@H](N)CCCNC(N)=N)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/C135H223N37O42S7/c1-15-69(11)106(170-118(198)78(28-19-22-43-138)155-130(210)97-29-24-45-172(97)134(214)96(63-220)168-131(211)105(68(9)10)169-109(189)75(139)25-23-44-143-135(140)141)132(212)161-85(49-67(7)8)121(201)154-82(40-46-221-14)117(197)152-81(36-39-101(180)181)116(196)164-92(59-216)126(206)151-76(26-17-20-41-136)112(192)150-77(27-18-21-42-137)113(193)159-88(52-102(182)183)123(203)162-90(57-173)125(205)160-89(53-103(184)185)124(204)166-93(60-217)127(207)156-83(47-65(3)4)119(199)147-71(13)108(188)149-79(34-37-99(176)177)115(195)165-95(62-219)129(209)171-107(70(12)16-2)133(213)167-94(61-218)128(208)157-84(48-66(5)6)120(200)153-80(35-38-100(178)179)114(194)158-87(51-73-54-142-64-146-73)110(190)144-55-98(175)148-86(50-72-30-32-74(174)33-31-72)122(202)163-91(58-215)111(191)145-56-104(186)187/h30-33,54,64-71,75-97,105-107,173-174,215-220H,15-29,34-53,55-63,136-139H2,1-14H3,(H,142,146)(H,144,190)(H,145,191)(H,147,199)(H,148,175)(H,149,188)(H,150,192)(H,151,206)(H,152,197)(H,153,200)(H,154,201)(H,155,210)(H,156,207)(H,157,208)(H,158,194)(H,159,193)(H,160,205)(H,161,212)(H,162,203)(H,163,202)(H,164,196)(H,165,195)(H,166,204)(H,167,213)(H,168,211)(H,169,189)(H,170,198)(H,171,209)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H4,140,141,143)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-/m0/s1 > <INCHI_KEY> JHABUPAOSGFPMP-WWVZXEPASA-N > <FORMULA> C135H223N37O42S7 > <MOLECULAR_WEIGHT> 3260.91 > <EXACT_MASS> 3258.449632587 > <JCHEM_ACCEPTOR_COUNT> 50 > <JCHEM_ATOM_COUNT> 444 > <JCHEM_AVERAGE_POLARIZABILITY> 329.3466876323749 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 49 > <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-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]butanoic acid > <ALOGPS_LOGP> -0.93 > <JCHEM_LOGP> -16.673558730364938 > <ALOGPS_LOGS> -5.42 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.0910057958792687 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.7052972318058672 > <JCHEM_PKA_STRONGEST_BASIC> 12.024188887937182 > <JCHEM_POLAR_SURFACE_AREA> 1264.9299999999994 > <JCHEM_REFRACTIVITY> 819.6916000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 110 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.25e-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-[(2S)-2-amino-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 NP0085567 (CPTI II)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 N UNK 0 90.123 -23.626 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 92.698 -24.321 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 92.297 -25.808 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 93.384 -26.899 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 92.983 -28.386 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 94.070 -29.476 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 93.669 -30.963 0.000 0.00 0.00 N+0 HETATM 17 N UNK 0 95.558 -29.080 0.000 0.00 0.00 N+0 HETATM 18 O UNK 0 93.500 -21.347 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 92.814 -18.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 93.901 -19.861 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 93.215 -17.283 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 88.751 -18.471 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 88.065 -15.893 0.000 0.00 0.00 C+0 HETATM 24 S UNK 0 86.978 -14.803 0.000 0.00 0.00 S+0 HETATM 25 N UNK 0 88.867 -12.920 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 87.346 -13.158 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 86.649 -11.785 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 87.740 -10.698 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 89.111 -11.399 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 90.484 -10.702 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 91.774 -11.543 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 93.148 -10.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 93.231 -9.309 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 91.941 -8.468 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 92.024 -6.930 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 90.734 -6.089 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 90.817 -4.551 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 94.438 -11.687 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 95.811 -10.991 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 97.101 -11.832 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 97.018 -13.369 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 95.644 -14.066 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 98.308 -14.210 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 98.225 -15.748 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 98.474 -11.135 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 99.765 -11.976 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 101.138 -11.279 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 101.221 -9.741 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 102.594 -9.044 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 102.678 -7.507 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 103.885 -9.885 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 102.428 -12.120 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 103.801 -11.423 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 105.091 -12.264 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 105.008 -13.802 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 106.298 -14.643 0.000 0.00 0.00 C+0 HETATM 57 S UNK 0 107.672 -13.946 0.000 0.00 0.00 S+0 HETATM 58 C UNK 0 108.962 -14.787 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 106.465 -11.567 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 107.755 -12.408 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 109.128 -11.711 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 109.211 -10.174 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 110.585 -9.477 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 110.668 -7.939 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 109.378 -7.098 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 112.041 -7.242 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 110.418 -12.552 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 111.792 -11.856 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 113.082 -12.697 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 112.999 -14.234 0.000 0.00 0.00 C+0 HETATM 71 S UNK 0 114.289 -15.075 0.000 0.00 0.00 S+0 HETATM 72 C UNK 0 114.455 -12.000 0.000 0.00 0.00 C+0 HETATM 73 N UNK 0 115.745 -12.841 0.000 0.00 0.00 N+0 HETATM 74 C UNK 0 117.119 -12.144 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 117.202 -10.606 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 115.912 -9.765 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 115.995 -8.227 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 114.705 -7.387 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 114.788 -5.849 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 118.409 -12.985 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 119.782 -12.288 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 121.072 -13.129 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 120.989 -14.667 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 122.279 -15.508 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 122.196 -17.046 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 123.486 -17.886 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 123.403 -19.424 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 122.446 -12.432 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 123.736 -13.273 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 125.109 -12.576 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 125.192 -11.039 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 126.566 -10.342 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 126.649 -8.804 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 127.856 -11.183 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 126.399 -13.417 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 127.772 -12.721 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 129.063 -13.562 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 128.979 -15.099 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 130.269 -15.940 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 130.436 -12.865 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 131.726 -13.706 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 133.099 -13.009 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 133.183 -11.471 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 134.556 -10.774 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 134.639 -9.237 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 135.846 -11.615 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 134.390 -13.850 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 135.763 -13.153 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 137.053 -13.994 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 136.970 -15.532 0.000 0.00 0.00 C+0 HETATM 111 S UNK 0 138.260 -16.373 0.000 0.00 0.00 S+0 HETATM 112 C UNK 0 138.426 -13.297 0.000 0.00 0.00 C+0 HETATM 113 N UNK 0 139.716 -14.138 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 141.090 -13.441 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 141.173 -11.904 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 142.546 -11.207 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 142.630 -9.669 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 143.836 -12.048 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 142.380 -14.282 0.000 0.00 0.00 C+0 HETATM 120 N UNK 0 143.753 -13.586 0.000 0.00 0.00 N+0 HETATM 121 C UNK 0 145.043 -14.427 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 144.960 -15.964 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 146.417 -13.730 0.000 0.00 0.00 C+0 HETATM 124 N UNK 0 147.707 -14.571 0.000 0.00 0.00 N+0 HETATM 125 C UNK 0 149.080 -13.874 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 149.163 -12.336 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 150.537 -11.639 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 150.620 -10.102 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 151.993 -9.405 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 149.330 -9.261 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 150.370 -14.715 0.000 0.00 0.00 C+0 HETATM 132 N UNK 0 151.744 -14.018 0.000 0.00 0.00 N+0 HETATM 133 C UNK 0 153.034 -14.859 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 152.950 -16.397 0.000 0.00 0.00 C+0 HETATM 135 S UNK 0 154.241 -17.238 0.000 0.00 0.00 S+0 HETATM 136 C UNK 0 154.407 -14.162 0.000 0.00 0.00 C+0 HETATM 137 N UNK 0 155.697 -15.003 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 157.071 -14.306 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 157.154 -12.769 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 155.864 -11.928 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 158.527 -12.072 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 158.610 -10.534 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 158.361 -15.147 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 159.734 -14.451 0.000 0.00 0.00 N+0 HETATM 145 C UNK 0 161.024 -15.292 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 160.941 -16.829 0.000 0.00 0.00 C+0 HETATM 147 S UNK 0 162.231 -17.670 0.000 0.00 0.00 S+0 HETATM 148 C UNK 0 162.397 -14.595 0.000 0.00 0.00 C+0 HETATM 149 N UNK 0 163.688 -15.436 0.000 0.00 0.00 N+0 HETATM 150 C UNK 0 165.061 -14.739 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 165.144 -13.201 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 166.517 -12.504 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 166.601 -10.967 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 167.808 -13.345 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 166.351 -15.580 0.000 0.00 0.00 C+0 HETATM 156 N UNK 0 167.724 -14.883 0.000 0.00 0.00 N+0 HETATM 157 C UNK 0 169.014 -15.724 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 168.931 -17.262 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 170.221 -18.103 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 170.138 -19.640 0.000 0.00 0.00 C+0 HETATM 161 O UNK 0 168.765 -20.337 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 171.428 -20.481 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 170.388 -15.027 0.000 0.00 0.00 C+0 HETATM 164 N UNK 0 171.678 -15.868 0.000 0.00 0.00 N+0 HETATM 165 C UNK 0 173.051 -15.171 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 173.135 -13.634 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 174.508 -12.937 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 174.751 -11.416 0.000 0.00 0.00 C+0 HETATM 169 N UNK 0 176.273 -11.178 0.000 0.00 0.00 N+0 HETATM 170 C UNK 0 176.970 -12.551 0.000 0.00 0.00 C+0 HETATM 171 N UNK 0 175.879 -13.638 0.000 0.00 0.00 N+0 HETATM 172 C UNK 0 174.341 -16.012 0.000 0.00 0.00 C+0 HETATM 173 N UNK 0 175.715 -15.316 0.000 0.00 0.00 N+0 HETATM 174 C UNK 0 177.005 -16.156 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 178.378 -15.460 0.000 0.00 0.00 C+0 HETATM 176 N UNK 0 179.668 -16.301 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 181.042 -15.604 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 182.332 -16.445 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 182.249 -17.983 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 183.539 -18.824 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 183.455 -20.361 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 182.082 -21.058 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 181.999 -22.596 0.000 0.00 0.00 O+0 HETATM 184 C UNK 0 180.792 -20.217 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 180.875 -18.679 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 181.125 -14.066 0.000 0.00 0.00 C+0 HETATM 187 N UNK 0 179.835 -13.225 0.000 0.00 0.00 N+0 HETATM 188 C UNK 0 179.918 -11.687 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 181.291 -10.991 0.000 0.00 0.00 C+0 HETATM 190 S UNK 0 181.375 -9.453 0.000 0.00 0.00 S+0 HETATM 191 C UNK 0 178.628 -10.846 0.000 0.00 0.00 C+0 HETATM 192 N UNK 0 178.711 -9.309 0.000 0.00 0.00 N+0 HETATM 193 C UNK 0 177.421 -8.468 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 177.504 -6.930 0.000 0.00 0.00 C+0 HETATM 195 O UNK 0 176.214 -6.089 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 178.878 -6.233 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 177.255 -11.543 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 182.498 -13.369 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 178.461 -13.922 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 174.258 -17.550 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 170.471 -13.489 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 166.268 -17.118 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 162.481 -13.057 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 158.277 -16.685 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 154.490 -12.624 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 150.287 -16.253 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 146.500 -12.192 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 142.297 -15.820 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 138.510 -11.759 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 134.306 -15.388 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 130.519 -11.327 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 126.316 -14.955 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 122.529 -10.895 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 118.326 -14.523 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 114.538 -10.462 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 110.335 -14.090 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 106.548 -10.030 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 102.345 -13.658 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 98.558 -9.597 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 94.354 -13.225 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 90.567 -9.165 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 23 CONECT 4 3 5 CONECT 5 4 6 22 CONECT 6 5 7 19 CONECT 7 6 8 CONECT 8 7 9 18 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 8 CONECT 19 6 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 5 CONECT 23 3 24 CONECT 24 23 CONECT 25 2 26 29 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 25 30 CONECT 30 29 31 221 CONECT 31 30 32 CONECT 32 31 33 38 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 CONECT 38 32 39 220 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 CONECT 45 40 46 219 CONECT 46 45 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 47 53 218 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 CONECT 59 54 60 217 CONECT 60 59 61 CONECT 61 60 62 67 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 61 68 216 CONECT 68 67 69 CONECT 69 68 70 72 CONECT 70 69 71 CONECT 71 70 CONECT 72 69 73 215 CONECT 73 72 74 CONECT 74 73 75 80 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 CONECT 80 74 81 214 CONECT 81 80 82 CONECT 82 81 83 88 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 CONECT 88 82 89 213 CONECT 89 88 90 CONECT 90 89 91 95 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 90 96 212 CONECT 96 95 97 CONECT 97 96 98 100 CONECT 98 97 99 CONECT 99 98 CONECT 100 97 101 211 CONECT 101 100 102 CONECT 102 101 103 107 CONECT 103 102 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 102 108 210 CONECT 108 107 109 CONECT 109 108 110 112 CONECT 110 109 111 CONECT 111 110 CONECT 112 109 113 209 CONECT 113 112 114 CONECT 114 113 115 119 CONECT 115 114 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 114 120 208 CONECT 120 119 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 124 207 CONECT 124 123 125 CONECT 125 124 126 131 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 CONECT 131 125 132 206 CONECT 132 131 133 CONECT 133 132 134 136 CONECT 134 133 135 CONECT 135 134 CONECT 136 133 137 205 CONECT 137 136 138 CONECT 138 137 139 143 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 142 CONECT 142 141 CONECT 143 138 144 204 CONECT 144 143 145 CONECT 145 144 146 148 CONECT 146 145 147 CONECT 147 146 CONECT 148 145 149 203 CONECT 149 148 150 CONECT 150 149 151 155 CONECT 151 150 152 CONECT 152 151 153 154 CONECT 153 152 CONECT 154 152 CONECT 155 150 156 202 CONECT 156 155 157 CONECT 157 156 158 163 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 161 162 CONECT 161 160 CONECT 162 160 CONECT 163 157 164 201 CONECT 164 163 165 CONECT 165 164 166 172 CONECT 166 165 167 CONECT 167 166 168 171 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 167 CONECT 172 165 173 200 CONECT 173 172 174 CONECT 174 173 175 CONECT 175 174 176 199 CONECT 176 175 177 CONECT 177 176 178 186 CONECT 178 177 179 CONECT 179 178 180 185 CONECT 180 179 181 CONECT 181 180 182 CONECT 182 181 183 184 CONECT 183 182 CONECT 184 182 185 CONECT 185 184 179 CONECT 186 177 187 198 CONECT 187 186 188 CONECT 188 187 189 191 CONECT 189 188 190 CONECT 190 189 CONECT 191 188 192 197 CONECT 192 191 193 CONECT 193 192 194 CONECT 194 193 195 196 CONECT 195 194 CONECT 196 194 CONECT 197 191 CONECT 198 186 CONECT 199 175 CONECT 200 172 CONECT 201 163 CONECT 202 155 CONECT 203 148 CONECT 204 143 CONECT 205 136 CONECT 206 131 CONECT 207 123 CONECT 208 119 CONECT 209 112 CONECT 210 107 CONECT 211 100 CONECT 212 95 CONECT 213 88 CONECT 214 80 CONECT 215 72 CONECT 216 67 CONECT 217 59 CONECT 218 52 CONECT 219 45 CONECT 220 38 CONECT 221 30 MASTER 0 0 0 0 0 0 0 0 221 0 446 0 END SMILES for NP0085567 (CPTI II)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@@H](N)CCCNC(N)=N)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 NP0085567 (CPTI II)InChI=1S/C135H223N37O42S7/c1-15-69(11)106(170-118(198)78(28-19-22-43-138)155-130(210)97-29-24-45-172(97)134(214)96(63-220)168-131(211)105(68(9)10)169-109(189)75(139)25-23-44-143-135(140)141)132(212)161-85(49-67(7)8)121(201)154-82(40-46-221-14)117(197)152-81(36-39-101(180)181)116(196)164-92(59-216)126(206)151-76(26-17-20-41-136)112(192)150-77(27-18-21-42-137)113(193)159-88(52-102(182)183)123(203)162-90(57-173)125(205)160-89(53-103(184)185)124(204)166-93(60-217)127(207)156-83(47-65(3)4)119(199)147-71(13)108(188)149-79(34-37-99(176)177)115(195)165-95(62-219)129(209)171-107(70(12)16-2)133(213)167-94(61-218)128(208)157-84(48-66(5)6)120(200)153-80(35-38-100(178)179)114(194)158-87(51-73-54-142-64-146-73)110(190)144-55-98(175)148-86(50-72-30-32-74(174)33-31-72)122(202)163-91(58-215)111(191)145-56-104(186)187/h30-33,54,64-71,75-97,105-107,173-174,215-220H,15-29,34-53,55-63,136-139H2,1-14H3,(H,142,146)(H,144,190)(H,145,191)(H,147,199)(H,148,175)(H,149,188)(H,150,192)(H,151,206)(H,152,197)(H,153,200)(H,154,201)(H,155,210)(H,156,207)(H,157,208)(H,158,194)(H,159,193)(H,160,205)(H,161,212)(H,162,203)(H,163,202)(H,164,196)(H,165,195)(H,166,204)(H,167,213)(H,168,211)(H,169,189)(H,170,198)(H,171,209)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H4,140,141,143)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-/m0/s1 3D Structure for NP0085567 (CPTI II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C135H223N37O42S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 3260.9100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 3258.44963 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-[(2S)-2-amino-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-[(2S)-2-amino-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@@H](N)CCCNC(N)=N)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/C135H223N37O42S7/c1-15-69(11)106(170-118(198)78(28-19-22-43-138)155-130(210)97-29-24-45-172(97)134(214)96(63-220)168-131(211)105(68(9)10)169-109(189)75(139)25-23-44-143-135(140)141)132(212)161-85(49-67(7)8)121(201)154-82(40-46-221-14)117(197)152-81(36-39-101(180)181)116(196)164-92(59-216)126(206)151-76(26-17-20-41-136)112(192)150-77(27-18-21-42-137)113(193)159-88(52-102(182)183)123(203)162-90(57-173)125(205)160-89(53-103(184)185)124(204)166-93(60-217)127(207)156-83(47-65(3)4)119(199)147-71(13)108(188)149-79(34-37-99(176)177)115(195)165-95(62-219)129(209)171-107(70(12)16-2)133(213)167-94(61-218)128(208)157-84(48-66(5)6)120(200)153-80(35-38-100(178)179)114(194)158-87(51-73-54-142-64-146-73)110(190)144-55-98(175)148-86(50-72-30-32-74(174)33-31-72)122(202)163-91(58-215)111(191)145-56-104(186)187/h30-33,54,64-71,75-97,105-107,173-174,215-220H,15-29,34-53,55-63,136-139H2,1-14H3,(H,142,146)(H,144,190)(H,145,191)(H,147,199)(H,148,175)(H,149,188)(H,150,192)(H,151,206)(H,152,197)(H,153,200)(H,154,201)(H,155,210)(H,156,207)(H,157,208)(H,158,194)(H,159,193)(H,160,205)(H,161,212)(H,162,203)(H,163,202)(H,164,196)(H,165,195)(H,166,204)(H,167,213)(H,168,211)(H,169,189)(H,170,198)(H,171,209)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H4,140,141,143)/t69-,70-,71-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,105-,106-,107-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JHABUPAOSGFPMP-WWVZXEPASA-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 | C00055471 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 163183838 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |