Showing NP-Card for CSTI IIb (NP0085569)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:04:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:04:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085569 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CSTI IIb | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CSTI IIb is found in Cucumis sativus . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-6-amino-2-({[(2S)-1-[(2R)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]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}-1-hydroxyhexylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[({[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085569 (CSTI IIb)Mrv1652304292208042D 239241 0 0 1 0 999 V2000 51.4055 2.6207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.9231 3.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1023 3.2068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.7639 2.4544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.9431 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6047 1.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.7839 1.5357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.4455 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6247 0.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.1423 1.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2863 -0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4655 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1271 -0.8878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 44.3063 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9279 0.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.0871 0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.7487 0.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9079 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4607 3.0405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.6199 3.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9583 4.6284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.2615 4.0423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.8517 4.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4060 5.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1584 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0691 4.2108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 52.6801 3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4657 3.9084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.0767 3.3541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.9021 2.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.1165 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9420 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1564 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9818 0.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.8623 3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.4733 3.0517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2588 3.3037 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.4334 4.1100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.2190 4.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.8224 4.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9970 5.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8699 2.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6554 3.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.2664 2.4470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.0919 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.7029 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.4884 1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5283 0.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.0520 2.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.6630 2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.4486 2.3966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.6232 3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4088 3.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.5833 4.2612 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 62.3689 4.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.0596 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.8452 2.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.4562 1.5399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.2816 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.8926 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7180 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.3291 -1.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.1545 -1.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.2418 1.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.8528 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.6384 1.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.8129 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5985 2.5478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 65.2494 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.0349 1.1871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.6459 0.6328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 66.4714 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0824 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.9078 -1.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.5188 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3442 -2.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4315 0.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.0425 0.3304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.8281 0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.0027 1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7883 1.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0462 2.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8712 2.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.1231 1.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4539 1.1532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.4391 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.2247 0.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.8357 -0.2743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 70.6611 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.2721 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0577 -1.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.0976 -2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.6213 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.2323 -0.5767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.0179 -0.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 73.1924 0.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.9780 0.7336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.6289 -0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.4144 -0.6271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.0254 -1.1815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 74.8509 -1.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.4619 -2.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2475 -2.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.2873 -3.3484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.8110 -0.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4220 -1.4838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.2076 -1.2318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.3822 -0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.7712 0.1288 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 77.8186 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6042 -1.5342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.2152 -2.0886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 79.0406 -2.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.6516 -3.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.4372 -3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.4771 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.0008 -1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6118 -2.3909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.3974 -2.1390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.5719 -1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.3575 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.5321 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.9685 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.0084 -2.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7939 -2.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 83.4050 -2.9957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 83.2304 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.8414 -4.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.6270 -4.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.6668 -5.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.1905 -2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8015 -3.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 85.5871 -3.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 85.7617 -2.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.5473 -1.9878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 86.1981 -3.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.9837 -3.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 87.5947 -3.9028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 87.4201 -4.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.0311 -5.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.6346 -4.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.3803 -3.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 88.9913 -4.2051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 89.7769 -3.9532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 89.9514 -3.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 90.7370 -2.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 90.3879 -4.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1735 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 91.7845 -4.8099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 91.6099 -5.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.2209 -6.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.0065 -5.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.0463 -6.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.5700 -4.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.1810 -5.1123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 93.9666 -4.8603 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 94.1412 -4.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.9268 -3.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.1013 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.4903 -2.4413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 95.8869 -2.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.5776 -5.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.3632 -5.1627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 95.9742 -5.7170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 95.7996 -6.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.4106 -7.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.1962 -6.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 96.2361 -7.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 96.7598 -5.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.3708 -6.0194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 98.1564 -5.7674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 98.3309 -4.9611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 97.7199 -4.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.1165 -4.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.7275 -5.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.7674 -6.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 99.5530 -6.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 100.1640 -6.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.9495 -6.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.5606 -6.9265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 102.3461 -6.6745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 102.9571 -7.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.7826 -8.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.3936 -8.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.2190 -9.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.4334 -9.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.2588 -10.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 101.8224 -9.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.9970 -8.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.5207 -5.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.9097 -5.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 102.0843 -4.5075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 102.8698 -4.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 103.0444 -3.4492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 101.4733 -3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.6478 -3.1469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 101.0368 -2.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.2114 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.6004 -1.2318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 100.7750 -0.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 101.5606 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 101.7351 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 102.1716 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.1640 0.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.3385 0.9351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 99.7275 1.4895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 99.9021 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 100.6877 2.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 98.9420 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.7674 0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 98.3309 1.7918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 99.3784 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 101.9970 -1.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 100.6877 -4.2051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 103.3063 -5.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 101.1241 -5.5658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 98.5928 -7.1281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 96.9344 -4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.4031 -6.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 92.7446 -3.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 90.2133 -5.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 88.5549 -2.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 86.0235 -4.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.3651 -1.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.8338 -3.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.1754 -1.0303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.6440 -2.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.9856 -0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.4543 -1.6854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.7958 0.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.2645 -0.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.6061 1.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.0748 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.4163 2.5982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.8850 1.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.2266 3.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6953 1.9430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.0368 4.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.5055 2.8501 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 8 15 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 5 19 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Mrv1652304292208042D
239241 0 0 1 0 999 V2000
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81 82 2 0 0 0 0
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84 85 1 0 0 0 0
81 85 1 0 0 0 0
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181190 1 0 0 0 0
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42237 2 0 0 0 0
35238 2 0 0 0 0
27239 2 0 0 0 0
M END
> <DATABASE_ID>
NP0085569
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)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](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)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)CCSC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C148H245N37O46S8/c1-21-77(17)117(142(224)155-59-107(189)157-92(52-79-34-36-81(188)37-35-79)130(212)174-100(63-232)120(202)154-60-108(190)180-114(74(11)12)143(225)173-99(62-187)148(230)231)183-135(217)97(57-113(199)200)167-123(205)86(38-39-109(191)192)160-126(208)88(48-70(3)4)164-139(221)103(66-235)178-144(226)116(76(15)16)182-140(222)104(67-236)177-133(215)95(55-111(195)196)168-129(211)89(49-71(5)6)163-128(210)90(50-72(7)8)165-138(220)102(65-234)176-134(216)96(56-112(197)198)170-136(218)98(61-186)172-132(214)94(54-110(193)194)169-131(213)93(53-80-58-153-69-156-80)166-121(203)83(30-23-26-42-149)159-137(219)101(64-233)175-122(204)84(31-24-27-43-150)158-124(206)87(41-47-239-20)161-127(209)91(51-73(9)10)171-146(228)118(78(18)22-2)184-125(207)85(32-25-28-44-151)162-141(223)106-33-29-45-185(106)147(229)105(68-237)179-145(227)115(75(13)14)181-119(201)82(152)40-46-238-19/h34-37,58,69-78,82-106,114-118,186-188,232-237H,21-33,38-57,59-68,149-152H2,1-20H3,(H,153,156)(H,154,202)(H,155,224)(H,157,189)(H,158,206)(H,159,219)(H,160,208)(H,161,209)(H,162,223)(H,163,210)(H,164,221)(H,165,220)(H,166,203)(H,167,205)(H,168,211)(H,169,213)(H,170,218)(H,171,228)(H,172,214)(H,173,225)(H,174,212)(H,175,204)(H,176,216)(H,177,215)(H,178,226)(H,179,227)(H,180,190)(H,181,201)(H,182,222)(H,183,217)(H,184,207)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,230,231)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-/m0/s1
> <INCHI_KEY>
WROLZTYFDOIFEO-BLORGRDZSA-N
> <FORMULA>
C148H245N37O46S8
> <MOLECULAR_WEIGHT>
3535.28
> <EXACT_MASS>
3532.573512949
> <JCHEM_ACCEPTOR_COUNT>
51
> <JCHEM_ATOM_COUNT>
484
> <JCHEM_AVERAGE_POLARIZABILITY>
361.94332888242167
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
50
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[({[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
-15.929201641210387
> <ALOGPS_LOGS>
-5.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.083816789474587
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6927194665370835
> <JCHEM_PKA_STRONGEST_BASIC>
10.506492427259394
> <JCHEM_POLAR_SURFACE_AREA>
1310.5599999999993
> <JCHEM_REFRACTIVITY>
878.9452000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
118
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(3H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[({[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085569 (CSTI IIb)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 95.957 4.892 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 95.056 6.141 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 93.524 5.986 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 92.893 4.582 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 91.360 4.426 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 90.729 3.022 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 89.197 2.867 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 88.565 1.462 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 87.033 1.307 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 86.132 2.556 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 86.401 -0.098 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 84.869 -0.253 0.000 0.00 0.00 C+0 HETATM 13 S UNK 0 84.237 -1.657 0.000 0.00 0.00 S+0 HETATM 14 C UNK 0 82.705 -1.812 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 89.465 0.213 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 91.629 1.773 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 90.998 0.368 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 93.161 1.928 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 90.460 5.676 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 92.624 7.235 0.000 0.00 0.00 C+0 HETATM 21 S UNK 0 93.255 8.640 0.000 0.00 0.00 S+0 HETATM 22 N UNK 0 95.688 7.546 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 94.923 8.882 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 95.958 10.023 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 97.362 9.391 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 97.196 7.860 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 98.336 6.825 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 99.803 7.296 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 100.943 6.261 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 100.617 4.756 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 99.151 4.285 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 98.825 2.780 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 97.359 2.310 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 97.033 0.805 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 102.410 6.731 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 103.550 5.697 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 105.017 6.167 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 105.342 7.672 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 106.809 8.142 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 104.202 8.707 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 104.528 10.212 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 106.157 5.132 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 107.623 5.602 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 108.764 4.568 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 108.438 3.063 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 109.579 2.028 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 111.045 2.498 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 109.253 0.523 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 110.230 5.038 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 111.371 4.003 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 112.837 4.474 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 113.163 5.979 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 114.630 6.449 0.000 0.00 0.00 C+0 HETATM 54 S UNK 0 114.956 7.954 0.000 0.00 0.00 S+0 HETATM 55 C UNK 0 116.422 8.425 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 113.978 3.439 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 115.444 3.909 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 116.585 2.874 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 116.259 1.369 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 117.400 0.335 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 117.074 -1.171 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 118.214 -2.205 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 117.888 -3.711 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 118.051 3.345 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 119.192 2.310 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 120.658 2.780 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 120.984 4.285 0.000 0.00 0.00 C+0 HETATM 68 S UNK 0 122.451 4.756 0.000 0.00 0.00 S+0 HETATM 69 C UNK 0 121.799 1.746 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 123.265 2.216 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 124.406 1.181 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 124.080 -0.324 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 125.220 -1.359 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 124.895 -2.864 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 126.035 -3.899 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 125.709 -5.404 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 125.872 1.652 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 127.013 0.617 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 128.479 1.087 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 128.805 2.592 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 130.271 3.063 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 130.753 4.525 0.000 0.00 0.00 C+0 HETATM 83 N UNK 0 132.293 4.520 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 132.763 3.053 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 131.514 2.153 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 129.620 0.052 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 131.086 0.523 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 132.227 -0.512 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 131.901 -2.017 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 133.041 -3.052 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 134.508 -2.582 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 132.715 -4.557 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 133.693 -0.042 0.000 0.00 0.00 C+0 HETATM 94 N UNK 0 134.834 -1.077 0.000 0.00 0.00 N+0 HETATM 95 C UNK 0 136.300 -0.606 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 136.626 0.899 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 138.092 1.369 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 137.441 -1.641 0.000 0.00 0.00 C+0 HETATM 99 N UNK 0 138.907 -1.171 0.000 0.00 0.00 N+0 HETATM 100 C UNK 0 140.048 -2.205 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 139.722 -3.711 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 140.862 -4.745 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 142.329 -4.275 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 140.536 -6.250 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 141.514 -1.735 0.000 0.00 0.00 C+0 HETATM 106 N UNK 0 142.654 -2.770 0.000 0.00 0.00 N+0 HETATM 107 C UNK 0 144.121 -2.299 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 144.447 -0.794 0.000 0.00 0.00 C+0 HETATM 109 S UNK 0 143.306 0.240 0.000 0.00 0.00 S+0 HETATM 110 C UNK 0 145.261 -3.334 0.000 0.00 0.00 C+0 HETATM 111 N UNK 0 146.728 -2.864 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 147.868 -3.899 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 147.543 -5.404 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 148.683 -6.439 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 150.149 -5.968 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 148.357 -7.944 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 149.335 -3.428 0.000 0.00 0.00 C+0 HETATM 118 N UNK 0 150.475 -4.463 0.000 0.00 0.00 N+0 HETATM 119 C UNK 0 151.942 -3.993 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 152.268 -2.488 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 153.734 -2.017 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 154.060 -0.512 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 154.875 -3.052 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 153.082 -5.027 0.000 0.00 0.00 C+0 HETATM 125 N UNK 0 154.549 -4.557 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 155.689 -5.592 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 155.363 -7.097 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 156.504 -8.132 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 157.970 -7.661 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 156.178 -9.637 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 157.156 -5.122 0.000 0.00 0.00 C+0 HETATM 132 N UNK 0 158.296 -6.156 0.000 0.00 0.00 N+0 HETATM 133 C UNK 0 159.763 -5.686 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 160.088 -4.181 0.000 0.00 0.00 C+0 HETATM 135 S UNK 0 161.555 -3.711 0.000 0.00 0.00 S+0 HETATM 136 C UNK 0 160.903 -6.721 0.000 0.00 0.00 C+0 HETATM 137 N UNK 0 162.370 -6.250 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 163.510 -7.285 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 163.184 -8.790 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 164.325 -9.825 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 161.718 -9.261 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 164.977 -6.815 0.000 0.00 0.00 C+0 HETATM 143 N UNK 0 166.117 -7.850 0.000 0.00 0.00 N+0 HETATM 144 C UNK 0 167.583 -7.379 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 167.909 -5.874 0.000 0.00 0.00 C+0 HETATM 146 S UNK 0 169.376 -5.404 0.000 0.00 0.00 S+0 HETATM 147 C UNK 0 168.724 -8.414 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 170.190 -7.944 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 171.331 -8.978 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 171.005 -10.484 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 172.146 -11.518 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 173.612 -11.048 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 171.820 -13.023 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 172.797 -8.508 0.000 0.00 0.00 C+0 HETATM 155 N UNK 0 173.938 -9.543 0.000 0.00 0.00 N+0 HETATM 156 C UNK 0 175.404 -9.073 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 175.730 -7.567 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 177.197 -7.097 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 177.523 -5.592 0.000 0.00 0.00 C+0 HETATM 160 O UNK 0 176.382 -4.557 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 178.989 -5.122 0.000 0.00 0.00 O+0 HETATM 162 C UNK 0 176.545 -10.107 0.000 0.00 0.00 C+0 HETATM 163 N UNK 0 178.011 -9.637 0.000 0.00 0.00 N+0 HETATM 164 C UNK 0 179.152 -10.672 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 178.826 -12.177 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 179.967 -13.212 0.000 0.00 0.00 C+0 HETATM 167 O UNK 0 181.433 -12.741 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 179.641 -14.717 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 180.618 -10.201 0.000 0.00 0.00 C+0 HETATM 170 N UNK 0 181.759 -11.236 0.000 0.00 0.00 N+0 HETATM 171 C UNK 0 183.225 -10.766 0.000 0.00 0.00 C+0 HETATM 172 C UNK 0 183.551 -9.261 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 182.411 -8.226 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 185.018 -8.790 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 186.158 -9.825 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 184.366 -11.801 0.000 0.00 0.00 C+0 HETATM 177 N UNK 0 185.832 -11.330 0.000 0.00 0.00 N+0 HETATM 178 C UNK 0 186.973 -12.365 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 188.439 -11.895 0.000 0.00 0.00 C+0 HETATM 180 N UNK 0 189.580 -12.929 0.000 0.00 0.00 N+0 HETATM 181 C UNK 0 191.046 -12.459 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 192.187 -13.494 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 191.861 -14.999 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 193.001 -16.034 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 192.675 -17.539 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 191.209 -18.009 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 190.883 -19.514 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 190.068 -16.974 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 190.394 -15.469 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 191.372 -10.954 0.000 0.00 0.00 C+0 HETATM 191 N UNK 0 190.231 -9.919 0.000 0.00 0.00 N+0 HETATM 192 C UNK 0 190.557 -8.414 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 192.024 -7.944 0.000 0.00 0.00 C+0 HETATM 194 S UNK 0 192.350 -6.439 0.000 0.00 0.00 S+0 HETATM 195 C UNK 0 189.417 -7.379 0.000 0.00 0.00 C+0 HETATM 196 N UNK 0 189.743 -5.874 0.000 0.00 0.00 N+0 HETATM 197 C UNK 0 188.602 -4.839 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 188.928 -3.334 0.000 0.00 0.00 C+0 HETATM 199 N UNK 0 187.787 -2.299 0.000 0.00 0.00 N+0 HETATM 200 C UNK 0 188.113 -0.794 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 189.580 -0.324 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 189.906 1.181 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 190.720 -1.359 0.000 0.00 0.00 C+0 HETATM 204 C UNK 0 186.973 0.240 0.000 0.00 0.00 C+0 HETATM 205 N UNK 0 187.299 1.746 0.000 0.00 0.00 N+0 HETATM 206 C UNK 0 186.158 2.780 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 186.484 4.285 0.000 0.00 0.00 C+0 HETATM 208 O UNK 0 187.950 4.756 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 184.692 2.310 0.000 0.00 0.00 C+0 HETATM 210 O UNK 0 184.366 0.805 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 183.551 3.345 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 185.506 -0.230 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 190.394 -2.864 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 187.950 -7.850 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 192.838 -10.484 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 188.765 -10.390 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 184.040 -13.306 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 180.944 -8.696 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 176.219 -11.612 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 173.123 -7.003 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 168.398 -9.919 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 165.302 -5.310 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 160.577 -8.226 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 157.482 -3.616 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 152.756 -6.533 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 149.661 -1.923 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 144.936 -4.839 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 141.840 -0.230 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 137.115 -3.146 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 134.019 1.463 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 129.294 -1.453 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 126.198 3.157 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 121.473 0.240 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 118.377 4.850 0.000 0.00 0.00 O+0 HETATM 235 O UNK 0 113.652 1.934 0.000 0.00 0.00 O+0 HETATM 236 O UNK 0 110.556 6.543 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 105.831 3.627 0.000 0.00 0.00 O+0 HETATM 238 O UNK 0 102.735 8.236 0.000 0.00 0.00 O+0 HETATM 239 O UNK 0 98.010 5.320 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 22 CONECT 3 2 4 20 CONECT 4 3 5 CONECT 5 4 6 19 CONECT 6 5 7 16 CONECT 7 6 8 CONECT 8 7 9 15 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 CONECT 15 8 CONECT 16 6 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 5 CONECT 20 3 21 CONECT 21 20 CONECT 22 2 23 26 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 22 27 CONECT 27 26 28 239 CONECT 28 27 29 CONECT 29 28 30 35 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 CONECT 35 29 36 238 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 CONECT 42 37 43 237 CONECT 43 42 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 44 50 236 CONECT 50 49 51 CONECT 51 50 52 56 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 CONECT 56 51 57 235 CONECT 57 56 58 CONECT 58 57 59 64 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 CONECT 64 58 65 234 CONECT 65 64 66 CONECT 66 65 67 69 CONECT 67 66 68 CONECT 68 67 CONECT 69 66 70 233 CONECT 70 69 71 CONECT 71 70 72 77 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 CONECT 77 71 78 232 CONECT 78 77 79 CONECT 79 78 80 86 CONECT 80 79 81 CONECT 81 80 82 85 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 81 CONECT 86 79 87 231 CONECT 87 86 88 CONECT 88 87 89 93 CONECT 89 88 90 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 CONECT 93 88 94 230 CONECT 94 93 95 CONECT 95 94 96 98 CONECT 96 95 97 CONECT 97 96 CONECT 98 95 99 229 CONECT 99 98 100 CONECT 100 99 101 105 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 100 106 228 CONECT 106 105 107 CONECT 107 106 108 110 CONECT 108 107 109 CONECT 109 108 CONECT 110 107 111 227 CONECT 111 110 112 CONECT 112 111 113 117 CONECT 113 112 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 112 118 226 CONECT 118 117 119 CONECT 119 118 120 124 CONECT 120 119 121 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 119 125 225 CONECT 125 124 126 CONECT 126 125 127 131 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 CONECT 131 126 132 224 CONECT 132 131 133 CONECT 133 132 134 136 CONECT 134 133 135 CONECT 135 134 CONECT 136 133 137 223 CONECT 137 136 138 CONECT 138 137 139 142 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 CONECT 142 138 143 222 CONECT 143 142 144 CONECT 144 143 145 147 CONECT 145 144 146 CONECT 146 145 CONECT 147 144 148 221 CONECT 148 147 149 CONECT 149 148 150 154 CONECT 150 149 151 CONECT 151 150 152 153 CONECT 152 151 CONECT 153 151 CONECT 154 149 155 220 CONECT 155 154 156 CONECT 156 155 157 162 CONECT 157 156 158 CONECT 158 157 159 CONECT 159 158 160 161 CONECT 160 159 CONECT 161 159 CONECT 162 156 163 219 CONECT 163 162 164 CONECT 164 163 165 169 CONECT 165 164 166 CONECT 166 165 167 168 CONECT 167 166 CONECT 168 166 CONECT 169 164 170 218 CONECT 170 169 171 CONECT 171 170 172 176 CONECT 172 171 173 174 CONECT 173 172 CONECT 174 172 175 CONECT 175 174 CONECT 176 171 177 217 CONECT 177 176 178 CONECT 178 177 179 CONECT 179 178 180 216 CONECT 180 179 181 CONECT 181 180 182 190 CONECT 182 181 183 CONECT 183 182 184 189 CONECT 184 183 185 CONECT 185 184 186 CONECT 186 185 187 188 CONECT 187 186 CONECT 188 186 189 CONECT 189 188 183 CONECT 190 181 191 215 CONECT 191 190 192 CONECT 192 191 193 195 CONECT 193 192 194 CONECT 194 193 CONECT 195 192 196 214 CONECT 196 195 197 CONECT 197 196 198 CONECT 198 197 199 213 CONECT 199 198 200 CONECT 200 199 201 204 CONECT 201 200 202 203 CONECT 202 201 CONECT 203 201 CONECT 204 200 205 212 CONECT 205 204 206 CONECT 206 205 207 209 CONECT 207 206 208 CONECT 208 207 CONECT 209 206 210 211 CONECT 210 209 CONECT 211 209 CONECT 212 204 CONECT 213 198 CONECT 214 195 CONECT 215 190 CONECT 216 179 CONECT 217 176 CONECT 218 169 CONECT 219 162 CONECT 220 154 CONECT 221 147 CONECT 222 142 CONECT 223 136 CONECT 224 131 CONECT 225 124 CONECT 226 117 CONECT 227 110 CONECT 228 105 CONECT 229 98 CONECT 230 93 CONECT 231 86 CONECT 232 77 CONECT 233 69 CONECT 234 64 CONECT 235 56 CONECT 236 49 CONECT 237 42 CONECT 238 35 CONECT 239 27 MASTER 0 0 0 0 0 0 0 0 239 0 482 0 END SMILES for NP0085569 (CSTI IIb)CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)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](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)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)CCSC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O INCHI for NP0085569 (CSTI IIb)InChI=1S/C148H245N37O46S8/c1-21-77(17)117(142(224)155-59-107(189)157-92(52-79-34-36-81(188)37-35-79)130(212)174-100(63-232)120(202)154-60-108(190)180-114(74(11)12)143(225)173-99(62-187)148(230)231)183-135(217)97(57-113(199)200)167-123(205)86(38-39-109(191)192)160-126(208)88(48-70(3)4)164-139(221)103(66-235)178-144(226)116(76(15)16)182-140(222)104(67-236)177-133(215)95(55-111(195)196)168-129(211)89(49-71(5)6)163-128(210)90(50-72(7)8)165-138(220)102(65-234)176-134(216)96(56-112(197)198)170-136(218)98(61-186)172-132(214)94(54-110(193)194)169-131(213)93(53-80-58-153-69-156-80)166-121(203)83(30-23-26-42-149)159-137(219)101(64-233)175-122(204)84(31-24-27-43-150)158-124(206)87(41-47-239-20)161-127(209)91(51-73(9)10)171-146(228)118(78(18)22-2)184-125(207)85(32-25-28-44-151)162-141(223)106-33-29-45-185(106)147(229)105(68-237)179-145(227)115(75(13)14)181-119(201)82(152)40-46-238-19/h34-37,58,69-78,82-106,114-118,186-188,232-237H,21-33,38-57,59-68,149-152H2,1-20H3,(H,153,156)(H,154,202)(H,155,224)(H,157,189)(H,158,206)(H,159,219)(H,160,208)(H,161,209)(H,162,223)(H,163,210)(H,164,221)(H,165,220)(H,166,203)(H,167,205)(H,168,211)(H,169,213)(H,170,218)(H,171,228)(H,172,214)(H,173,225)(H,174,212)(H,175,204)(H,176,216)(H,177,215)(H,178,226)(H,179,227)(H,180,190)(H,181,201)(H,182,222)(H,183,217)(H,184,207)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,230,231)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-/m0/s1 3D Structure for NP0085569 (CSTI IIb) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C148H245N37O46S8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3535.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3532.57351 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[({[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-3-(3H-imidazol-4-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-{[(1S)-2-carboxy-1-{[(1S,2S)-1-[({[(1S)-1-{[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylbutyl]carbamoyl}ethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)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](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)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)CCSC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C148H245N37O46S8/c1-21-77(17)117(142(224)155-59-107(189)157-92(52-79-34-36-81(188)37-35-79)130(212)174-100(63-232)120(202)154-60-108(190)180-114(74(11)12)143(225)173-99(62-187)148(230)231)183-135(217)97(57-113(199)200)167-123(205)86(38-39-109(191)192)160-126(208)88(48-70(3)4)164-139(221)103(66-235)178-144(226)116(76(15)16)182-140(222)104(67-236)177-133(215)95(55-111(195)196)168-129(211)89(49-71(5)6)163-128(210)90(50-72(7)8)165-138(220)102(65-234)176-134(216)96(56-112(197)198)170-136(218)98(61-186)172-132(214)94(54-110(193)194)169-131(213)93(53-80-58-153-69-156-80)166-121(203)83(30-23-26-42-149)159-137(219)101(64-233)175-122(204)84(31-24-27-43-150)158-124(206)87(41-47-239-20)161-127(209)91(51-73(9)10)171-146(228)118(78(18)22-2)184-125(207)85(32-25-28-44-151)162-141(223)106-33-29-45-185(106)147(229)105(68-237)179-145(227)115(75(13)14)181-119(201)82(152)40-46-238-19/h34-37,58,69-78,82-106,114-118,186-188,232-237H,21-33,38-57,59-68,149-152H2,1-20H3,(H,153,156)(H,154,202)(H,155,224)(H,157,189)(H,158,206)(H,159,219)(H,160,208)(H,161,209)(H,162,223)(H,163,210)(H,164,221)(H,165,220)(H,166,203)(H,167,205)(H,168,211)(H,169,213)(H,170,218)(H,171,228)(H,172,214)(H,173,225)(H,174,212)(H,175,204)(H,176,216)(H,177,215)(H,178,226)(H,179,227)(H,180,190)(H,181,201)(H,182,222)(H,183,217)(H,184,207)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,230,231)/t77-,78-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WROLZTYFDOIFEO-BLORGRDZSA-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 | C00055473 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183837 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
