Showing NP-Card for MCTI II (NP0086371)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 06:40:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 06:40:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0086371 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | MCTI II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | MCTI II is found in Momordica charantia . Based on a literature review very few articles have been published on (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-({[(2S)-1-[(2R)-2-{[(2S,3S)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0086371 (MCTI II)Mrv1652304292208402D 218221 0 0 1 0 999 V2000 56.6077 -42.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6328 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9312 -44.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2045 -43.8054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.1794 -42.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4528 -42.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7511 -43.0242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 53.0245 -42.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5029 -44.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7762 -43.8488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0746 -44.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.2991 -45.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5975 -45.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6226 -46.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3492 -47.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9209 -47.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3479 -43.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6463 -44.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.9196 -43.9356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.8946 -43.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1679 -42.7204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 50.2180 -44.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4914 -43.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7897 -44.4130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.8148 -45.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5415 -45.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5665 -46.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2932 -46.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3183 -47.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0631 -44.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3615 -44.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6348 -44.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.6097 -43.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3113 -42.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2863 -41.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9879 -41.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9628 -40.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2362 -40.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.6645 -40.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9332 -44.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2065 -44.1092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5049 -44.5432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.5300 -45.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8283 -45.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8534 -46.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1017 -45.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7782 -44.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0766 -44.5866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3499 -44.1960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.3249 -43.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5982 -42.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6483 -44.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9217 -44.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2200 -44.6734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.2451 -45.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5435 -45.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5686 -46.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8168 -45.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4934 -44.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7918 -44.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0651 -44.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.0400 -43.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3134 -43.1110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37.3635 -44.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6368 -44.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9352 -44.8036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.9603 -45.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2586 -46.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2837 -46.8869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34.5821 -47.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2085 -44.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5069 -44.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7802 -44.4564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7552 -43.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0786 -44.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 -44.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6504 -44.9338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6754 -45.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9738 -46.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9989 -47.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7255 -47.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2972 -47.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9237 -44.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2221 -44.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4954 -44.5866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4703 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7437 -43.3714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.7938 -45.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0671 -44.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3655 -45.0640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3906 -45.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1172 -46.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6889 -46.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 -47.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6388 -44.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9372 -45.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2106 -44.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1855 -43.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4588 -43.5016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.5089 -45.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7823 -44.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0807 -45.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1057 -46.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4041 -46.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8324 -46.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3540 -44.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6524 -45.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9257 -44.8470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9006 -44.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1740 -43.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4724 -44.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1489 -42.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2241 -45.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4974 -44.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7958 -45.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0691 -44.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3675 -45.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6409 -44.9772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9392 -45.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2126 -45.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5110 -45.4546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5360 -46.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8344 -46.7133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7843 -45.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0827 -45.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3560 -45.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6544 -45.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9277 -45.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6795 -46.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7592 -44.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9643 -46.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6158 -44.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8891 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1460 -44.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5756 -43.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9662 -42.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7780 -42.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0441 -44.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2491 -46.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3289 -43.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5340 -45.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6138 -43.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8188 -45.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8986 -43.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1037 -45.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1835 -43.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3885 -45.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4683 -43.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6734 -45.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7532 -43.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9582 -45.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0380 -43.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2431 -45.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3229 -43.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5279 -45.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.3594 -44.1526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.3845 -44.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6829 -45.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7079 -46.2358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.4346 -46.6265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.4597 -47.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1362 -46.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8629 -46.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0063 -46.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.0314 -47.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3298 -47.9285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.6031 -47.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5780 -46.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8514 -46.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8263 -45.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0996 -45.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3980 -45.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5947 -44.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.3548 -48.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6532 -49.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6783 -50.0117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3601 -50.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1291 -51.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3045 -51.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.0259 -50.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.2339 -50.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6378 -50.8561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 52.8338 -51.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.2377 -52.2279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.8458 -50.6251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.2498 -51.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.4578 -50.9645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.2618 -50.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.4698 -49.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8579 -49.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6499 -49.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8617 -51.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.0697 -51.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4737 -51.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.6696 -52.6757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.6817 -51.6434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0856 -52.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2936 -51.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6976 -52.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.9056 -52.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.3095 -52.8926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.7096 -51.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.8738 -50.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.4457 -51.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0379 -49.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.9266 -48.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.7581 -47.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.9562 -45.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.0611 -43.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.0360 -42.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.3541 -42.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.5851 -41.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4097 -41.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.9429 -40.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.7547 -41.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0334 -41.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.5002 -42.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.6884 -42.3890 0.0000 C 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 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 1 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 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 24 23 1 1 0 0 0 24 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 24 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 6 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 37 38 1 0 0 0 0 37 39 2 0 0 0 0 32 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 42 47 1 0 0 0 0 47 48 1 0 0 0 0 49 48 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 54 53 1 1 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 61 60 1 6 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 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199390 1 0 202391 1 0 203392 1 0 203393 1 0 206394 1 0 M END 3D SDF for NP0086371 (MCTI II)Mrv1652304292208402D 218221 0 0 1 0 999 V2000 56.6077 -42.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.6328 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.9312 -44.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.2045 -43.8054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.1794 -42.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.4528 -42.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7511 -43.0242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 53.0245 -42.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5029 -44.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.7762 -43.8488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0746 -44.2828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.2991 -45.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.5975 -45.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6226 -46.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3492 -47.0443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9209 -47.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3479 -43.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.6463 -44.3262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.9196 -43.9356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 50.8946 -43.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.1679 -42.7204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 50.2180 -44.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.4914 -43.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.7897 -44.4130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.8148 -45.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5415 -45.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.5665 -46.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.2932 -46.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3183 -47.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.0631 -44.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3615 -44.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.6348 -44.0658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 46.6097 -43.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3113 -42.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2863 -41.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9879 -41.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9628 -40.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2362 -40.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.6645 -40.2899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.9332 -44.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.2065 -44.1092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.5049 -44.5432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 44.5300 -45.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8283 -45.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8534 -46.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.1017 -45.4112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7782 -44.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.0766 -44.5866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.3499 -44.1960 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.3249 -43.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.5982 -42.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6483 -44.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.9217 -44.2394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.2200 -44.6734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.2451 -45.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5435 -45.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.5686 -46.7567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8168 -45.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4934 -44.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7918 -44.7168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0651 -44.3262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 38.0400 -43.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3134 -43.1110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 37.3635 -44.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6368 -44.3696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9352 -44.8036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.9603 -45.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2586 -46.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2837 -46.8869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 34.5821 -47.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2085 -44.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5069 -44.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7802 -44.4564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7552 -43.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0786 -44.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 -44.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6504 -44.9338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6754 -45.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9738 -46.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9989 -47.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7255 -47.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2972 -47.4511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9237 -44.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2221 -44.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4954 -44.5866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4703 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7437 -43.3714 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 28.7938 -45.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0671 -44.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3655 -45.0640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3906 -45.8886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1172 -46.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6889 -46.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 -47.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6388 -44.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9372 -45.1074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2106 -44.7168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1855 -43.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4588 -43.5016 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.5089 -45.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7823 -44.7602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0807 -45.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.1057 -46.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4041 -46.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8324 -46.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3540 -44.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6524 -45.2376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9257 -44.8470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.9006 -44.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1740 -43.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4724 -44.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1489 -42.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2241 -45.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4974 -44.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7958 -45.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0691 -44.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3675 -45.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.6409 -44.9772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9392 -45.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2126 -45.0206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5110 -45.4546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5360 -46.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8344 -46.7133 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7843 -45.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0827 -45.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3560 -45.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6544 -45.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9277 -45.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6795 -46.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7592 -44.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9643 -46.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6158 -44.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8891 -43.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1460 -44.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5756 -43.5242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9662 -42.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7780 -42.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0441 -44.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2491 -46.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3289 -43.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5340 -45.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6138 -43.8488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8188 -45.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8986 -43.7186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1037 -45.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1835 -43.5884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3885 -45.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.4683 -43.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6734 -45.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7532 -43.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9582 -45.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.0380 -43.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.2431 -45.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.3229 -43.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.5279 -45.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.3594 -44.1526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.3845 -44.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.6829 -45.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7079 -46.2358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 57.4346 -46.6265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.4597 -47.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.1362 -46.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.8629 -46.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.0063 -46.6699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.0314 -47.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.3298 -47.9285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 54.6031 -47.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.5780 -46.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8514 -46.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.8263 -45.4980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.0996 -45.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3980 -45.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.5947 -44.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.3548 -48.7531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.6532 -49.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.6783 -50.0117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 55.3601 -50.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.1291 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0 181182 1 0 0 0 0 182183 1 0 0 0 0 183184 1 0 0 0 0 182185 1 6 0 0 0 185186 1 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 1 1 0 0 0 188190 1 0 0 0 0 190191 1 0 0 0 0 187192 1 1 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 1 0 0 0 194196 1 0 0 0 0 196197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 199200 1 0 0 0 0 200201 1 0 0 0 0 200202 2 0 0 0 0 193203 2 0 0 0 0 186204 2 0 0 0 0 181205 2 0 0 0 0 175206 2 0 0 0 0 165207 2 0 0 0 0 158208 2 0 0 0 0 156209 1 0 0 0 0 209210 1 0 0 0 0 210211 2 0 0 0 0 211212 1 0 0 0 0 212213 1 0 0 0 0 213214 2 0 0 0 0 214215 1 0 0 0 0 215216 2 0 0 0 0 216217 1 0 0 0 0 217218 2 0 0 0 0 210218 1 0 0 0 0 213218 1 0 0 0 0 M END > <DATABASE_ID> NP0086371 > <DATABASE_NAME> NP-MRD > <SMILES> CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C129H210N42O39S8/c1-12-61(6)98(168-102(186)68(131)24-19-37-140-127(133)134)125(209)166-88(58-216)126(210)171-40-22-29-89(171)121(205)155-72(28-21-39-142-129(137)138)111(195)169-99(62(7)13-2)123(207)158-77(43-65-48-143-69-25-16-15-23-67(65)69)112(196)153-76(35-42-218-11)110(194)152-74(31-33-92(175)176)109(193)162-84(54-212)117(201)151-70(26-17-18-36-130)106(190)150-71(27-20-38-141-128(135)136)107(191)156-80(46-94(179)180)114(198)160-82(52-172)116(200)157-81(47-95(181)182)115(199)164-85(55-213)118(202)154-75(34-41-217-10)105(189)147-64(9)101(185)149-73(30-32-90(132)173)108(192)163-86(56-214)120(204)170-100(63(8)14-3)124(208)165-87(57-215)119(203)167-97(60(4)5)122(206)159-79(45-93(177)178)103(187)144-50-91(174)148-78(44-66-49-139-59-146-66)113(197)161-83(53-211)104(188)145-51-96(183)184/h15-16,23,25,48-49,59-64,68,70-89,97-100,143,172,211-216H,12-14,17-22,24,26-47,50-58,130-131H2,1-11H3,(H2,132,173)(H,139,146)(H,144,187)(H,145,188)(H,147,189)(H,148,174)(H,149,185)(H,150,190)(H,151,201)(H,152,194)(H,153,196)(H,154,202)(H,155,205)(H,156,191)(H,157,200)(H,158,207)(H,159,206)(H,160,198)(H,161,197)(H,162,193)(H,163,192)(H,164,199)(H,165,208)(H,166,209)(H,167,203)(H,168,186)(H,169,195)(H,170,204)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)/t61-,62-,63-,64-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-,98-,99-,100-/m0/s1 > <INCHI_KEY> ABKDKZVWPBURJI-ZUEJJSRRSA-N > <FORMULA> C129H210N42O39S8 > <MOLECULAR_WEIGHT> 3229.83 > <EXACT_MASS> 3227.350604502 > <JCHEM_ACCEPTOR_COUNT> 51 > <JCHEM_ATOM_COUNT> 428 > <JCHEM_AVERAGE_POLARIZABILITY> 326.10864376612295 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 52 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]butanoic acid > <ALOGPS_LOGP> -0.52 > <JCHEM_LOGP> -21.3042487506817 > <ALOGPS_LOGS> -5.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 3.207846029628635 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8023776826241025 > <JCHEM_PKA_STRONGEST_BASIC> 12.410207573145836 > <JCHEM_POLAR_SURFACE_AREA> 1308.9399999999998 > <JCHEM_REFRACTIVITY> 830.4587000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 106 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.37e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0086371 (MCTI 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 0 105.668 -80.150 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 105.715 -81.689 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 104.405 -82.499 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 103.048 -81.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 103.002 -80.231 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 101.645 -79.502 0.000 0.00 0.00 C+0 HETATM 7 S UNK 0 100.335 -80.312 0.000 0.00 0.00 S+0 HETATM 8 C UNK 0 98.979 -79.583 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 101.739 -82.580 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 100.382 -81.851 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 99.073 -82.661 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 99.492 -84.737 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 98.182 -85.548 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 98.229 -87.087 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 99.585 -87.816 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 96.919 -87.897 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 97.716 -81.932 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 96.406 -82.742 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 95.050 -82.013 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 95.003 -80.474 0.000 0.00 0.00 C+0 HETATM 21 S UNK 0 93.647 -79.745 0.000 0.00 0.00 S+0 HETATM 22 C UNK 0 93.740 -82.823 0.000 0.00 0.00 C+0 HETATM 23 N UNK 0 92.384 -82.094 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 91.074 -82.904 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 91.121 -84.444 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 92.477 -85.173 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 92.524 -86.712 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 93.881 -87.441 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 93.927 -88.980 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 89.718 -82.175 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 88.408 -82.985 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 87.052 -82.256 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 87.005 -80.717 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 88.315 -79.907 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 88.268 -78.367 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 89.577 -77.557 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 89.531 -76.018 0.000 0.00 0.00 C+0 HETATM 38 N UNK 0 88.174 -75.289 0.000 0.00 0.00 N+0 HETATM 39 N UNK 0 90.840 -75.208 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 85.742 -83.066 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 84.385 -82.337 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 83.076 -83.147 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 83.123 -84.687 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 81.813 -85.497 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 81.860 -87.036 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 80.456 -84.768 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 81.719 -82.418 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 80.410 -83.228 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 79.053 -82.499 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 79.006 -80.960 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 77.650 -80.231 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 77.744 -83.309 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 76.387 -82.580 0.000 0.00 0.00 N+0 HETATM 54 C UNK 0 75.077 -83.390 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 75.124 -84.930 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 73.815 -85.740 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 73.861 -87.279 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 72.458 -85.011 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 73.721 -82.661 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 72.411 -83.471 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 71.055 -82.742 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 71.008 -81.203 0.000 0.00 0.00 C+0 HETATM 63 S UNK 0 69.652 -80.474 0.000 0.00 0.00 S+0 HETATM 64 C UNK 0 69.745 -83.552 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 68.389 -82.823 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 67.079 -83.633 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 67.126 -85.173 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 65.816 -85.983 0.000 0.00 0.00 C+0 HETATM 69 S UNK 0 65.863 -87.522 0.000 0.00 0.00 S+0 HETATM 70 C UNK 0 64.553 -88.332 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 65.723 -82.904 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 64.413 -83.714 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 63.056 -82.985 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 63.010 -81.446 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 61.747 -83.795 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 60.390 -83.066 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 59.081 -83.876 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 59.127 -85.416 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 57.818 -86.226 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 57.865 -87.765 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 59.221 -88.494 0.000 0.00 0.00 N+0 HETATM 82 O UNK 0 56.555 -88.575 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 57.724 -83.147 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 56.415 -83.957 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 55.058 -83.228 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 55.011 -81.689 0.000 0.00 0.00 C+0 HETATM 87 S UNK 0 53.655 -80.960 0.000 0.00 0.00 S+0 HETATM 88 C UNK 0 53.748 -84.038 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 52.392 -83.309 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 51.082 -84.120 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 51.129 -85.659 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 52.485 -86.388 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 49.819 -86.469 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 49.866 -88.008 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 49.726 -83.390 0.000 0.00 0.00 C+0 HETATM 96 N UNK 0 48.416 -84.201 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 47.060 -83.471 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 47.013 -81.932 0.000 0.00 0.00 C+0 HETATM 99 S UNK 0 45.656 -81.203 0.000 0.00 0.00 S+0 HETATM 100 C UNK 0 45.750 -84.282 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 44.394 -83.552 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 43.084 -84.363 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 43.131 -85.902 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 41.821 -86.712 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 44.487 -86.631 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 41.727 -83.633 0.000 0.00 0.00 C+0 HETATM 107 N UNK 0 40.418 -84.444 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 39.061 -83.714 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 39.015 -82.175 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 37.658 -81.446 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 36.348 -82.256 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 37.611 -79.907 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 37.752 -84.525 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 36.395 -83.795 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 35.086 -84.606 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 33.729 -83.876 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 32.419 -84.687 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 31.063 -83.957 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 29.753 -84.768 0.000 0.00 0.00 C+0 HETATM 120 N UNK 0 28.397 -84.038 0.000 0.00 0.00 N+0 HETATM 121 C UNK 0 27.087 -84.849 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 27.134 -86.388 0.000 0.00 0.00 C+0 HETATM 123 S UNK 0 25.824 -87.198 0.000 0.00 0.00 S+0 HETATM 124 C UNK 0 25.731 -84.120 0.000 0.00 0.00 C+0 HETATM 125 N UNK 0 24.421 -84.930 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 23.065 -84.201 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 21.755 -85.011 0.000 0.00 0.00 C+0 HETATM 128 O UNK 0 20.398 -84.282 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 21.802 -86.550 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 25.684 -82.580 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 29.800 -86.307 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 31.016 -82.418 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 29.660 -81.689 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 28.273 -82.358 0.000 0.00 0.00 C+0 HETATM 135 N UNK 0 27.208 -81.245 0.000 0.00 0.00 N+0 HETATM 136 C UNK 0 27.937 -79.889 0.000 0.00 0.00 C+0 HETATM 137 N UNK 0 29.452 -80.163 0.000 0.00 0.00 N+0 HETATM 138 O UNK 0 33.682 -82.337 0.000 0.00 0.00 O+0 HETATM 139 O UNK 0 37.798 -86.064 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 41.681 -82.094 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 45.797 -85.821 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 49.679 -81.851 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 53.795 -85.578 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 57.677 -81.608 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 61.794 -85.335 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 65.676 -81.365 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 69.792 -85.092 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 73.674 -81.122 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 77.790 -84.849 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 81.673 -80.879 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 85.789 -84.606 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 89.671 -80.636 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 93.787 -84.363 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 97.669 -80.393 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 101.785 -84.120 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 107.071 -82.418 0.000 0.00 0.00 C+0 HETATM 157 N UNK 0 107.118 -83.957 0.000 0.00 0.00 N+0 HETATM 158 C UNK 0 105.808 -84.768 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 105.855 -86.307 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 107.211 -87.036 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 107.258 -88.575 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 108.521 -86.226 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 109.877 -86.955 0.000 0.00 0.00 C+0 HETATM 164 N UNK 0 104.545 -87.117 0.000 0.00 0.00 N+0 HETATM 165 C UNK 0 104.592 -88.656 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 103.282 -89.467 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 101.926 -88.737 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 101.879 -87.198 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 100.523 -86.469 0.000 0.00 0.00 C+0 HETATM 170 N UNK 0 100.476 -84.930 0.000 0.00 0.00 N+0 HETATM 171 C UNK 0 99.119 -84.201 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 97.810 -85.011 0.000 0.00 0.00 N+0 HETATM 173 N UNK 0 98.177 -82.983 0.000 0.00 0.00 N+0 HETATM 174 N UNK 0 103.329 -91.006 0.000 0.00 0.00 N+0 HETATM 175 C UNK 0 102.019 -91.816 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 102.066 -93.355 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 103.339 -94.222 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 102.908 -95.701 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 101.368 -95.747 0.000 0.00 0.00 C+0 HETATM 180 N UNK 0 100.848 -94.298 0.000 0.00 0.00 N+0 HETATM 181 C UNK 0 99.370 -93.867 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 98.257 -94.931 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 98.623 -96.427 0.000 0.00 0.00 C+0 HETATM 184 S UNK 0 97.510 -97.492 0.000 0.00 0.00 S+0 HETATM 185 N UNK 0 96.779 -94.500 0.000 0.00 0.00 N+0 HETATM 186 C UNK 0 95.666 -95.565 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 94.188 -95.134 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 93.822 -93.638 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 92.344 -93.207 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 94.935 -92.573 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 96.413 -93.004 0.000 0.00 0.00 C+0 HETATM 192 N UNK 0 93.075 -96.199 0.000 0.00 0.00 N+0 HETATM 193 C UNK 0 91.597 -95.767 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 90.484 -96.832 0.000 0.00 0.00 C+0 HETATM 195 N UNK 0 90.850 -98.328 0.000 0.00 0.00 N+0 HETATM 196 C UNK 0 89.006 -96.401 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 87.893 -97.466 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 86.415 -97.034 0.000 0.00 0.00 C+0 HETATM 199 N UNK 0 85.302 -98.099 0.000 0.00 0.00 N+0 HETATM 200 C UNK 0 83.824 -97.668 0.000 0.00 0.00 C+0 HETATM 201 N UNK 0 82.711 -98.733 0.000 0.00 0.00 N+0 HETATM 202 N UNK 0 83.458 -96.172 0.000 0.00 0.00 N+0 HETATM 203 O UNK 0 91.231 -94.271 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 96.032 -97.061 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 99.004 -92.371 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 100.663 -91.087 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 105.948 -89.385 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 104.452 -84.038 0.000 0.00 0.00 O+0 HETATM 209 C UNK 0 108.381 -81.608 0.000 0.00 0.00 C+0 HETATM 210 C UNK 0 108.334 -80.069 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 107.061 -79.202 0.000 0.00 0.00 C+0 HETATM 212 N UNK 0 107.492 -77.723 0.000 0.00 0.00 N+0 HETATM 213 C UNK 0 109.032 -77.677 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 110.027 -76.501 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 111.542 -76.776 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 112.062 -78.225 0.000 0.00 0.00 C+0 HETATM 217 C UNK 0 111.067 -79.400 0.000 0.00 0.00 C+0 HETATM 218 C UNK 0 109.552 -79.126 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 156 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 CONECT 9 4 10 155 CONECT 10 9 11 CONECT 11 10 12 17 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 11 18 154 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 CONECT 21 20 CONECT 22 19 23 153 CONECT 23 22 24 CONECT 24 23 25 30 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 CONECT 30 24 31 152 CONECT 31 30 32 CONECT 32 31 33 40 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 32 41 151 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 42 48 150 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 53 149 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 54 60 148 CONECT 60 59 61 CONECT 61 60 62 64 CONECT 62 61 63 CONECT 63 62 CONECT 64 61 65 147 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 CONECT 71 66 72 146 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 145 CONECT 76 75 77 CONECT 77 76 78 83 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 77 84 144 CONECT 84 83 85 CONECT 85 84 86 88 CONECT 86 85 87 CONECT 87 86 CONECT 88 85 89 143 CONECT 89 88 90 CONECT 90 89 91 95 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 CONECT 95 90 96 142 CONECT 96 95 97 CONECT 97 96 98 100 CONECT 98 97 99 CONECT 99 98 CONECT 100 97 101 141 CONECT 101 100 102 CONECT 102 101 103 106 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 102 107 140 CONECT 107 106 108 CONECT 108 107 109 113 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 108 114 139 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 138 CONECT 117 116 118 CONECT 118 117 119 132 CONECT 119 118 120 131 CONECT 120 119 121 CONECT 121 120 122 124 CONECT 122 121 123 CONECT 123 122 CONECT 124 121 125 130 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 128 129 CONECT 128 127 CONECT 129 127 CONECT 130 124 CONECT 131 119 CONECT 132 118 133 CONECT 133 132 134 137 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 133 CONECT 138 116 CONECT 139 113 CONECT 140 106 CONECT 141 100 CONECT 142 95 CONECT 143 88 CONECT 144 83 CONECT 145 75 CONECT 146 71 CONECT 147 64 CONECT 148 59 CONECT 149 52 CONECT 150 47 CONECT 151 40 CONECT 152 30 CONECT 153 22 CONECT 154 17 CONECT 155 9 CONECT 156 2 157 209 CONECT 157 156 158 CONECT 158 157 159 208 CONECT 159 158 160 164 CONECT 160 159 161 162 CONECT 161 160 CONECT 162 160 163 CONECT 163 162 CONECT 164 159 165 CONECT 165 164 166 207 CONECT 166 165 167 174 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 172 173 CONECT 172 171 CONECT 173 171 CONECT 174 166 175 CONECT 175 174 176 206 CONECT 176 175 177 180 CONECT 177 176 178 CONECT 178 177 179 CONECT 179 178 180 CONECT 180 176 179 181 CONECT 181 180 182 205 CONECT 182 181 183 185 CONECT 183 182 184 CONECT 184 183 CONECT 185 182 186 CONECT 186 185 187 204 CONECT 187 186 188 192 CONECT 188 187 189 190 CONECT 189 188 CONECT 190 188 191 CONECT 191 190 CONECT 192 187 193 CONECT 193 192 194 203 CONECT 194 193 195 196 CONECT 195 194 CONECT 196 194 197 CONECT 197 196 198 CONECT 198 197 199 CONECT 199 198 200 CONECT 200 199 201 202 CONECT 201 200 CONECT 202 200 CONECT 203 193 CONECT 204 186 CONECT 205 181 CONECT 206 175 CONECT 207 165 CONECT 208 158 CONECT 209 156 210 CONECT 210 209 211 218 CONECT 211 210 212 CONECT 212 211 213 CONECT 213 212 214 218 CONECT 214 213 215 CONECT 215 214 216 CONECT 216 215 217 CONECT 217 216 218 CONECT 218 217 210 213 MASTER 0 0 0 0 0 0 0 0 218 0 442 0 END SMILES for NP0086371 (MCTI II)CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0086371 (MCTI II)InChI=1S/C129H210N42O39S8/c1-12-61(6)98(168-102(186)68(131)24-19-37-140-127(133)134)125(209)166-88(58-216)126(210)171-40-22-29-89(171)121(205)155-72(28-21-39-142-129(137)138)111(195)169-99(62(7)13-2)123(207)158-77(43-65-48-143-69-25-16-15-23-67(65)69)112(196)153-76(35-42-218-11)110(194)152-74(31-33-92(175)176)109(193)162-84(54-212)117(201)151-70(26-17-18-36-130)106(190)150-71(27-20-38-141-128(135)136)107(191)156-80(46-94(179)180)114(198)160-82(52-172)116(200)157-81(47-95(181)182)115(199)164-85(55-213)118(202)154-75(34-41-217-10)105(189)147-64(9)101(185)149-73(30-32-90(132)173)108(192)163-86(56-214)120(204)170-100(63(8)14-3)124(208)165-87(57-215)119(203)167-97(60(4)5)122(206)159-79(45-93(177)178)103(187)144-50-91(174)148-78(44-66-49-139-59-146-66)113(197)161-83(53-211)104(188)145-51-96(183)184/h15-16,23,25,48-49,59-64,68,70-89,97-100,143,172,211-216H,12-14,17-22,24,26-47,50-58,130-131H2,1-11H3,(H2,132,173)(H,139,146)(H,144,187)(H,145,188)(H,147,189)(H,148,174)(H,149,185)(H,150,190)(H,151,201)(H,152,194)(H,153,196)(H,154,202)(H,155,205)(H,156,191)(H,157,200)(H,158,207)(H,159,206)(H,160,198)(H,161,197)(H,162,193)(H,163,192)(H,164,199)(H,165,208)(H,166,209)(H,167,203)(H,168,186)(H,169,195)(H,170,204)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)/t61-,62-,63-,64-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-,98-,99-,100-/m0/s1 3D Structure for NP0086371 (MCTI II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C129H210N42O39S8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 3229.8300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 3227.35060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-{[(1R)-1-{[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-2-carboxy-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2R)-2-[(2S,3S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C129H210N42O39S8/c1-12-61(6)98(168-102(186)68(131)24-19-37-140-127(133)134)125(209)166-88(58-216)126(210)171-40-22-29-89(171)121(205)155-72(28-21-39-142-129(137)138)111(195)169-99(62(7)13-2)123(207)158-77(43-65-48-143-69-25-16-15-23-67(65)69)112(196)153-76(35-42-218-11)110(194)152-74(31-33-92(175)176)109(193)162-84(54-212)117(201)151-70(26-17-18-36-130)106(190)150-71(27-20-38-141-128(135)136)107(191)156-80(46-94(179)180)114(198)160-82(52-172)116(200)157-81(47-95(181)182)115(199)164-85(55-213)118(202)154-75(34-41-217-10)105(189)147-64(9)101(185)149-73(30-32-90(132)173)108(192)163-86(56-214)120(204)170-100(63(8)14-3)124(208)165-87(57-215)119(203)167-97(60(4)5)122(206)159-79(45-93(177)178)103(187)144-50-91(174)148-78(44-66-49-139-59-146-66)113(197)161-83(53-211)104(188)145-51-96(183)184/h15-16,23,25,48-49,59-64,68,70-89,97-100,143,172,211-216H,12-14,17-22,24,26-47,50-58,130-131H2,1-11H3,(H2,132,173)(H,139,146)(H,144,187)(H,145,188)(H,147,189)(H,148,174)(H,149,185)(H,150,190)(H,151,201)(H,152,194)(H,153,196)(H,154,202)(H,155,205)(H,156,191)(H,157,200)(H,158,207)(H,159,206)(H,160,198)(H,161,197)(H,162,193)(H,163,192)(H,164,199)(H,165,208)(H,166,209)(H,167,203)(H,168,186)(H,169,195)(H,170,204)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)/t61-,62-,63-,64-,68-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,97-,98-,99-,100-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ABKDKZVWPBURJI-ZUEJJSRRSA-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 | C00056602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 163183830 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |