Showing NP-Card for MCTI I (NP0086370)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:40:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:40:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0086370 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MCTI I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | MCTI I is found in Momordica charantia . Based on a literature review very few articles have been published on (4S)-4-{[2-({[(2S)-1-[(2R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2R)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-5-carbamimidamido-2-({[(2S)-1-[(2R)-2-{[(2S)-5-carbamimidamido-2-{[(2S)-5-carbamimidamido-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)pentylidene]amino}-1-hydroxypentylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-3-carboxy-1-hydroxypropylidene]amino}-3-sulfanylpropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-4-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0086370 (MCTI I)Mrv1652304292208402D 231235 0 0 1 0 999 V2000 39.3177 21.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.3967 22.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.7251 23.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.7178 24.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9310 24.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4519 23.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9427 22.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6947 22.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8892 21.9784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.3318 22.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5264 22.4080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 36.6412 21.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8358 21.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5877 20.2261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.1451 19.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9506 19.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5080 19.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3134 19.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.8708 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4455 18.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6228 17.9719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7823 20.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5343 19.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7288 19.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4808 18.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6754 18.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4273 17.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6219 17.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3739 16.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5684 16.1857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9313 15.7561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1714 19.6903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 19.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8086 20.1199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9889 20.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6467 20.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 20.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2550 21.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1615 22.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 18.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0917 18.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2784 21.6212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2521 21.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.1474 23.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.8191 22.5898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 40.7401 21.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9894 21.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9104 20.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1597 20.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.0806 19.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1741 18.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.7523 18.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 41.5698 22.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2415 22.4529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.9922 22.7951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.0712 23.6163 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 42.3995 24.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.8219 23.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.9009 24.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6638 22.3160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4145 22.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.0862 22.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.0072 21.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.6789 20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4296 21.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5999 20.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8369 22.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5086 22.0423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.2593 22.3845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.3383 23.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.6666 23.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.7457 24.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0740 24.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.1530 25.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 47.9310 21.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6817 22.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.3533 21.7686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.2743 20.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9460 20.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8670 19.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1163 19.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5386 19.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1040 22.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7757 21.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 51.5264 21.9739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.6054 22.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3561 23.1372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 52.1981 21.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9488 21.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 53.6204 21.3580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 53.5414 20.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2131 20.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.1341 19.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8058 18.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.7267 17.9363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.3711 21.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0428 21.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.7935 21.5633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 55.8725 22.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.6232 22.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.7023 23.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.4530 23.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.5320 24.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.8603 25.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.2827 25.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.4652 21.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2159 21.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.8876 20.9474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 57.8085 20.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4802 19.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.2309 19.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.4012 18.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.6383 21.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3099 20.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.0606 21.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.1397 21.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.8904 22.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.7323 20.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4830 21.0158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.1547 20.5368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.0757 19.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.7473 19.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.4980 19.5787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.6683 18.4153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.9054 20.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 63.5771 20.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.3278 20.7421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.4068 21.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.1575 21.9054 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 64.9994 20.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.7501 20.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.9145 21.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.7342 21.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.0764 20.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.4682 20.1990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 66.5616 19.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.3182 19.0504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.4117 18.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.1683 17.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.2617 17.0821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.0183 16.7532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.6815 17.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4381 16.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.1012 17.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.8578 17.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.0078 18.2255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.1118 15.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.8684 15.6045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.9618 14.7849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.2986 14.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.3921 13.4744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 70.7184 14.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8118 13.6362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.5684 13.3073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 72.2316 13.7981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 72.1381 14.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.9882 13.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.6513 13.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6619 12.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.4185 12.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.5119 11.3390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.8488 10.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.9422 10.0286 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 73.2685 11.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3620 10.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 74.1186 9.8615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 74.7817 10.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.5383 10.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2014 10.5141 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 76.9580 10.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.2120 9.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.9686 8.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.0620 7.8932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 74.3989 7.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.8186 7.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.9121 6.7446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 76.6687 6.4157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 76.7621 5.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.5187 5.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.6122 4.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3688 4.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4622 3.2987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.2188 2.9698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 79.8819 3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.7885 4.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80.4516 4.7711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.2082 4.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.8714 4.9329 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 80.3582 5.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.0214 6.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 80.9279 6.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.5911 7.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.4976 8.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.3477 7.0631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.6016 5.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.6385 3.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 79.3122 2.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.6491 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.7425 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.0794 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.3228 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.2293 1.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.8925 1.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.0319 4.6092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.0990 5.1052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.3318 6.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.0884 6.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.7992 6.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.4172 6.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.0882 5.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.2670 5.7721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 76.4818 8.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.5488 8.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.9317 11.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.9987 11.9969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.3815 14.9467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4486 15.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.8314 18.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.8985 18.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.9204 19.4418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.9844 21.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.6533 19.8524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.7173 22.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.3862 20.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.4502 22.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1191 20.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.1831 22.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.8519 21.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.9159 23.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5848 21.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.6488 23.7532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 14 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 24 32 1 6 0 0 0 32 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 33 40 2 0 0 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RDKit 3D
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M END
3D SDF for NP0086370 (MCTI I)
Mrv1652304292208402D
231235 0 0 1 0 999 V2000
39.3177 21.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.3967 22.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7251 23.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
38.7178 24.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9310 24.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4519 23.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9427 22.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.6947 22.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8892 21.9784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.3318 22.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5264 22.4080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36.6412 21.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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35.5877 20.2261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.1451 19.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9506 19.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5080 19.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3134 19.3669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.8708 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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38.6228 17.9719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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33.7288 19.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.4808 18.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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39.1597 20.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.0806 19.4418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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42.9922 22.7951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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46.0740 24.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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55.0428 21.2211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55.7935 21.5633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
55.8725 22.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.6232 22.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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58.4802 19.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.2309 19.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58.4012 18.8259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58.6383 21.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3099 20.8105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60.0606 21.1527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
60.1397 21.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.8904 22.3160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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131132 1 0 0 0 0
132133 1 0 0 0 0
133134 1 0 0 0 0
131135 1 0 0 0 0
134135 1 0 0 0 0
135136 1 1 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
141140 1 1 0 0 0
141142 1 0 0 0 0
142143 1 0 0 0 0
143144 1 0 0 0 0
144145 1 0 0 0 0
144146 2 0 0 0 0
141147 1 0 0 0 0
147148 1 0 0 0 0
149148 1 6 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
149152 1 0 0 0 0
152153 1 0 0 0 0
154153 1 1 0 0 0
154155 1 0 0 0 0
155156 1 1 0 0 0
155157 1 0 0 0 0
157158 1 0 0 0 0
154159 1 0 0 0 0
159160 1 0 0 0 0
161160 1 6 0 0 0
161162 1 0 0 0 0
162163 1 0 0 0 0
161164 1 0 0 0 0
164165 1 0 0 0 0
166165 1 1 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
169170 1 0 0 0 0
166171 1 0 0 0 0
171172 1 0 0 0 0
172173 1 0 0 0 0
173174 1 6 0 0 0
173175 1 0 0 0 0
175176 1 0 0 0 0
177176 1 1 0 0 0
177178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
180181 1 0 0 0 0
181182 1 0 0 0 0
183182 1 6 0 0 0
183184 1 0 0 0 0
184185 1 0 0 0 0
186185 1 6 0 0 0
186187 1 0 0 0 0
187188 1 0 0 0 0
186189 1 0 0 0 0
189190 1 0 0 0 0
190191 1 0 0 0 0
191192 1 0 0 0 0
192193 1 0 0 0 0
192194 2 0 0 0 0
189195 2 0 0 0 0
184196 2 0 0 0 0
183197 1 0 0 0 0
197198 1 0 0 0 0
198199 2 0 0 0 0
199200 1 0 0 0 0
200201 2 0 0 0 0
201202 1 0 0 0 0
202203 2 0 0 0 0
198203 1 0 0 0 0
181204 2 0 0 0 0
178205 2 0 0 0 0
177206 1 0 0 0 0
206207 1 0 0 0 0
207208 2 0 0 0 0
208209 1 0 0 0 0
209210 2 0 0 0 0
210211 1 0 0 0 0
207211 1 0 0 0 0
175212 2 0 0 0 0
171213 2 0 0 0 0
164214 2 0 0 0 0
159215 2 0 0 0 0
152216 2 0 0 0 0
147217 2 0 0 0 0
139218 2 0 0 0 0
136219 2 0 0 0 0
130220 2 0 0 0 0
125221 2 0 0 0 0
118222 2 0 0 0 0
113223 2 0 0 0 0
106224 2 0 0 0 0
96225 2 0 0 0 0
88226 2 0 0 0 0
83227 2 0 0 0 0
75228 2 0 0 0 0
67229 2 0 0 0 0
60230 2 0 0 0 0
53231 2 0 0 0 0
M END
> <DATABASE_ID>
NP0086370
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C137H225N47O40S7/c1-9-68(5)105(181-119(210)78(31-21-46-153-137(147)148)169-129(220)96-33-23-48-184(96)133(224)93(64-229)179-115(206)77(30-20-45-152-136(145)146)163-113(204)75(28-18-43-150-134(141)142)164-116(207)79-35-38-98(187)159-79)130(221)173-83(50-67(3)4)120(211)165-73(26-14-16-41-138)112(203)167-81(34-37-97(140)186)118(209)176-90(61-226)125(216)166-74(27-15-17-42-139)111(202)162-76(29-19-44-151-135(143)144)114(205)171-86(53-102(192)193)122(213)174-88(59-185)124(215)172-87(54-103(194)195)123(214)180-94(65-230)132(223)183-47-22-32-95(183)128(219)155-57-99(188)160-80(36-39-101(190)191)117(208)177-92(63-228)127(218)182-106(69(6)10-2)131(222)178-91(62-227)126(217)168-82(40-49-231-8)110(201)158-70(7)107(198)170-85(52-72-55-149-66-157-72)108(199)154-56-100(189)161-84(51-71-24-12-11-13-25-71)121(212)175-89(60-225)109(200)156-58-104(196)197/h11-13,24-25,55,66-70,73-96,105-106,185,225-230H,9-10,14-23,26-54,56-65,138-139H2,1-8H3,(H2,140,186)(H,149,157)(H,154,199)(H,155,219)(H,156,200)(H,158,201)(H,159,187)(H,160,188)(H,161,189)(H,162,202)(H,163,204)(H,164,207)(H,165,211)(H,166,216)(H,167,203)(H,168,217)(H,169,220)(H,170,198)(H,171,205)(H,172,215)(H,173,221)(H,174,213)(H,175,212)(H,176,209)(H,177,208)(H,178,222)(H,179,206)(H,180,214)(H,181,210)(H,182,218)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t68-,69-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-/m0/s1
> <INCHI_KEY>
OSRFBTHXZKJCLF-HODQJJBSSA-N
> <FORMULA>
C137H225N47O40S7
> <MOLECULAR_WEIGHT>
3395.02
> <EXACT_MASS>
3392.506193451
> <JCHEM_ACCEPTOR_COUNT>
55
> <JCHEM_ATOM_COUNT>
456
> <JCHEM_AVERAGE_POLARIZABILITY>
340.0202133008038
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
55
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]pentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-4-methylpentanamido]hexanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-0.55
> <JCHEM_LOGP>
-26.191735527296167
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
3.2912565831929723
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8570188666925604
> <JCHEM_PKA_STRONGEST_BASIC>
12.482572695028516
> <JCHEM_POLAR_SURFACE_AREA>
1396.2599999999984
> <JCHEM_REFRACTIVITY>
883.4480000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
111
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.04e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]pentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-4-methylpentanamido]hexanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0086370 (MCTI I)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 73.393 40.890 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 73.541 42.423 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 72.287 43.317 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 72.273 44.857 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 70.804 45.320 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 69.910 44.066 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 70.826 42.829 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 70.363 41.360 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 68.860 41.026 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 67.819 42.162 0.000 0.00 0.00 C+0 HETATM 11 S UNK 0 66.316 41.828 0.000 0.00 0.00 S+0 HETATM 12 N UNK 0 68.397 39.558 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 66.893 39.224 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 66.430 37.755 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 67.471 36.620 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 68.974 36.954 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 70.015 35.818 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 71.518 36.152 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 72.559 35.016 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 73.632 35.414 0.000 0.00 0.00 N+0 HETATM 21 N UNK 0 72.096 33.547 0.000 0.00 0.00 N+0 HETATM 22 N UNK 0 64.927 37.422 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 64.464 35.953 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 62.961 35.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 62.498 34.151 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 60.994 33.818 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 60.531 32.349 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 59.028 32.016 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 58.565 30.547 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 57.061 30.213 0.000 0.00 0.00 N+0 HETATM 31 N UNK 0 59.605 29.411 0.000 0.00 0.00 N+0 HETATM 32 N UNK 0 61.920 36.755 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 60.417 36.422 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 59.376 37.557 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 57.846 37.383 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 57.207 38.784 0.000 0.00 0.00 C+0 HETATM 37 N UNK 0 59.683 39.066 0.000 0.00 0.00 N+0 HETATM 38 C UNK 0 58.343 39.824 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 58.168 41.355 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 59.954 34.953 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 65.504 34.818 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 65.853 40.360 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 71.404 40.224 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 74.942 43.062 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 76.196 42.168 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 76.048 40.635 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 74.647 39.996 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 74.499 38.463 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 73.098 37.824 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 72.951 36.291 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 73.125 34.761 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 74.204 35.397 0.000 0.00 0.00 N+0 HETATM 53 C UNK 0 77.597 42.806 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 78.851 41.912 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 80.252 42.551 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 80.400 44.084 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 79.146 44.978 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 81.801 44.722 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 81.948 46.255 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 81.506 41.657 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 82.907 42.295 0.000 0.00 0.00 N+0 HETATM 62 C UNK 0 84.161 41.401 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 84.013 39.868 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 85.267 38.974 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 86.669 39.613 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 85.120 37.441 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 85.562 42.040 0.000 0.00 0.00 C+0 HETATM 68 N UNK 0 86.816 41.146 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 88.217 41.784 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 88.365 43.317 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 87.111 44.211 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 87.259 45.744 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 86.005 46.639 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 86.152 48.172 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 89.471 40.890 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 90.872 41.529 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 92.126 40.635 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 91.979 39.102 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 93.233 38.208 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 93.085 36.675 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 91.684 36.036 0.000 0.00 0.00 N+0 HETATM 82 O UNK 0 94.339 35.780 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 93.528 41.273 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 94.781 40.379 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 96.183 41.018 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 96.330 42.551 0.000 0.00 0.00 C+0 HETATM 87 S UNK 0 97.731 43.190 0.000 0.00 0.00 S+0 HETATM 88 C UNK 0 97.436 40.124 0.000 0.00 0.00 C+0 HETATM 89 N UNK 0 98.838 40.762 0.000 0.00 0.00 N+0 HETATM 90 C UNK 0 100.092 39.868 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 99.944 38.335 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 101.198 37.441 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 101.050 35.908 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 102.304 35.014 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 102.157 33.481 0.000 0.00 0.00 N+0 HETATM 96 C UNK 0 101.493 40.507 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 102.747 39.613 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 104.148 40.251 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 104.295 41.784 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 105.697 42.423 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 105.844 43.956 0.000 0.00 0.00 C+0 HETATM 102 N UNK 0 107.246 44.595 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 107.393 46.128 0.000 0.00 0.00 C+0 HETATM 104 N UNK 0 106.139 47.022 0.000 0.00 0.00 N+0 HETATM 105 N UNK 0 108.794 46.766 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 105.402 39.357 0.000 0.00 0.00 C+0 HETATM 107 N UNK 0 106.803 39.996 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 108.057 39.102 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 107.909 37.569 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 109.163 36.675 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 110.564 37.313 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 109.016 35.142 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 109.458 39.740 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 110.712 38.846 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 112.113 39.485 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 112.261 41.018 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 113.662 41.657 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 113.367 38.591 0.000 0.00 0.00 C+0 HETATM 119 N UNK 0 114.768 39.229 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 116.022 38.335 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 115.875 36.802 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 117.128 35.908 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 118.530 36.547 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 116.981 34.375 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 117.423 38.974 0.000 0.00 0.00 C+0 HETATM 126 N UNK 0 118.677 38.080 0.000 0.00 0.00 N+0 HETATM 127 C UNK 0 120.078 38.719 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 120.226 40.251 0.000 0.00 0.00 C+0 HETATM 129 S UNK 0 121.627 40.890 0.000 0.00 0.00 S+0 HETATM 130 C UNK 0 121.332 37.824 0.000 0.00 0.00 C+0 HETATM 131 N UNK 0 122.734 38.463 0.000 0.00 0.00 N+0 HETATM 132 C UNK 0 123.040 39.972 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 124.571 40.147 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 125.209 38.745 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 124.074 37.705 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 124.248 36.175 0.000 0.00 0.00 C+0 HETATM 137 N UNK 0 125.661 35.561 0.000 0.00 0.00 N+0 HETATM 138 C UNK 0 125.835 34.031 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 127.247 33.417 0.000 0.00 0.00 C+0 HETATM 140 N UNK 0 127.422 31.887 0.000 0.00 0.00 N+0 HETATM 141 C UNK 0 128.834 31.273 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 130.072 32.189 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 131.484 31.575 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 132.722 32.491 0.000 0.00 0.00 C+0 HETATM 145 O UNK 0 134.135 31.877 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 132.548 34.021 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 129.009 29.742 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 130.421 29.128 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 130.595 27.598 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 129.357 26.682 0.000 0.00 0.00 C+0 HETATM 151 S UNK 0 129.532 25.152 0.000 0.00 0.00 S+0 HETATM 152 C UNK 0 132.008 26.984 0.000 0.00 0.00 C+0 HETATM 153 N UNK 0 132.182 25.454 0.000 0.00 0.00 N+0 HETATM 154 C UNK 0 133.594 24.840 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 134.832 25.756 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 134.658 27.287 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 136.245 25.142 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 137.482 26.059 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 133.769 23.310 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 135.181 22.696 0.000 0.00 0.00 N+0 HETATM 161 C UNK 0 135.356 21.166 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 134.118 20.250 0.000 0.00 0.00 C+0 HETATM 163 S UNK 0 134.292 18.720 0.000 0.00 0.00 S+0 HETATM 164 C UNK 0 136.768 20.552 0.000 0.00 0.00 C+0 HETATM 165 N UNK 0 136.942 19.022 0.000 0.00 0.00 N+0 HETATM 166 C UNK 0 138.355 18.408 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 139.593 19.324 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 141.005 18.710 0.000 0.00 0.00 C+0 HETATM 169 S UNK 0 142.243 19.626 0.000 0.00 0.00 S+0 HETATM 170 C UNK 0 143.655 19.012 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 138.529 16.878 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 139.941 16.264 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 140.116 14.734 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 138.878 13.818 0.000 0.00 0.00 C+0 HETATM 175 C UNK 0 141.528 14.120 0.000 0.00 0.00 C+0 HETATM 176 N UNK 0 141.703 12.590 0.000 0.00 0.00 N+0 HETATM 177 C UNK 0 143.115 11.976 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 143.289 10.446 0.000 0.00 0.00 C+0 HETATM 179 N UNK 0 144.702 9.832 0.000 0.00 0.00 N+0 HETATM 180 C UNK 0 144.876 8.302 0.000 0.00 0.00 C+0 HETATM 181 C UNK 0 146.288 7.688 0.000 0.00 0.00 C+0 HETATM 182 N UNK 0 146.463 6.158 0.000 0.00 0.00 N+0 HETATM 183 C UNK 0 147.875 5.544 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 149.113 6.460 0.000 0.00 0.00 C+0 HETATM 185 N UNK 0 148.939 7.990 0.000 0.00 0.00 N+0 HETATM 186 C UNK 0 150.176 8.906 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 151.589 8.292 0.000 0.00 0.00 C+0 HETATM 188 S UNK 0 152.827 9.208 0.000 0.00 0.00 S+0 HETATM 189 C UNK 0 150.002 10.436 0.000 0.00 0.00 C+0 HETATM 190 N UNK 0 151.240 11.352 0.000 0.00 0.00 N+0 HETATM 191 C UNK 0 151.065 12.882 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 152.303 13.798 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 152.129 15.328 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 153.716 13.184 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 148.590 11.050 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 150.525 5.846 0.000 0.00 0.00 O+0 HETATM 197 C UNK 0 148.050 4.014 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 146.812 3.097 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 146.986 1.567 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 145.748 0.651 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 144.336 1.265 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 144.161 2.795 0.000 0.00 0.00 C+0 HETATM 203 C UNK 0 145.399 3.711 0.000 0.00 0.00 C+0 HETATM 204 O UNK 0 147.526 8.604 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 142.051 9.530 0.000 0.00 0.00 O+0 HETATM 206 C UNK 0 144.353 12.892 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 145.765 12.278 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 147.092 13.060 0.000 0.00 0.00 C+0 HETATM 209 N UNK 0 148.245 12.039 0.000 0.00 0.00 N+0 HETATM 210 C UNK 0 147.631 10.627 0.000 0.00 0.00 C+0 HETATM 211 N UNK 0 146.098 10.775 0.000 0.00 0.00 N+0 HETATM 212 O UNK 0 142.766 15.036 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 137.291 15.962 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 138.006 21.468 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 132.531 22.394 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 133.246 27.901 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 127.771 28.826 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 128.485 34.333 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 123.011 35.259 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 121.185 36.291 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 117.571 40.507 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 113.219 37.058 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 109.606 41.273 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 105.254 37.824 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 101.640 42.040 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 97.289 38.591 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 93.675 42.806 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 89.324 39.357 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 85.710 43.573 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 81.358 40.124 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 77.744 44.339 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 44 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 3 6 8 CONECT 8 7 9 43 CONECT 9 8 10 12 CONECT 10 9 11 CONECT 11 10 CONECT 12 9 13 CONECT 13 12 14 42 CONECT 14 13 15 22 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 CONECT 22 14 23 CONECT 23 22 24 41 CONECT 24 23 25 32 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 24 33 CONECT 33 32 34 40 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 38 CONECT 37 34 38 CONECT 38 37 36 39 CONECT 39 38 CONECT 40 33 CONECT 41 23 CONECT 42 13 CONECT 43 8 CONECT 44 2 45 CONECT 45 44 46 53 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 45 54 231 CONECT 54 53 55 CONECT 55 54 56 60 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 CONECT 60 55 61 230 CONECT 61 60 62 CONECT 62 61 63 67 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 62 68 229 CONECT 68 67 69 CONECT 69 68 70 75 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 CONECT 75 69 76 228 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 84 227 CONECT 84 83 85 CONECT 85 84 86 88 CONECT 86 85 87 CONECT 87 86 CONECT 88 85 89 226 CONECT 89 88 90 CONECT 90 89 91 96 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 CONECT 96 90 97 225 CONECT 97 96 98 CONECT 98 97 99 106 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 CONECT 106 98 107 224 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 113 108 114 223 CONECT 114 113 115 CONECT 115 114 116 118 CONECT 116 115 117 CONECT 117 116 CONECT 118 115 119 222 CONECT 119 118 120 CONECT 120 119 121 125 CONECT 121 120 122 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 120 126 221 CONECT 126 125 127 CONECT 127 126 128 130 CONECT 128 127 129 CONECT 129 128 CONECT 130 127 131 220 CONECT 131 130 132 135 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 135 CONECT 135 131 134 136 CONECT 136 135 137 219 CONECT 137 136 138 CONECT 138 137 139 CONECT 139 138 140 218 CONECT 140 139 141 CONECT 141 140 142 147 CONECT 142 141 143 CONECT 143 142 144 CONECT 144 143 145 146 CONECT 145 144 CONECT 146 144 CONECT 147 141 148 217 CONECT 148 147 149 CONECT 149 148 150 152 CONECT 150 149 151 CONECT 151 150 CONECT 152 149 153 216 CONECT 153 152 154 CONECT 154 153 155 159 CONECT 155 154 156 157 CONECT 156 155 CONECT 157 155 158 CONECT 158 157 CONECT 159 154 160 215 CONECT 160 159 161 CONECT 161 160 162 164 CONECT 162 161 163 CONECT 163 162 CONECT 164 161 165 214 CONECT 165 164 166 CONECT 166 165 167 171 CONECT 167 166 168 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 CONECT 171 166 172 213 CONECT 172 171 173 CONECT 173 172 174 175 CONECT 174 173 CONECT 175 173 176 212 CONECT 176 175 177 CONECT 177 176 178 206 CONECT 178 177 179 205 CONECT 179 178 180 CONECT 180 179 181 CONECT 181 180 182 204 CONECT 182 181 183 CONECT 183 182 184 197 CONECT 184 183 185 196 CONECT 185 184 186 CONECT 186 185 187 189 CONECT 187 186 188 CONECT 188 187 CONECT 189 186 190 195 CONECT 190 189 191 CONECT 191 190 192 CONECT 192 191 193 194 CONECT 193 192 CONECT 194 192 CONECT 195 189 CONECT 196 184 CONECT 197 183 198 CONECT 198 197 199 203 CONECT 199 198 200 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 203 CONECT 203 202 198 CONECT 204 181 CONECT 205 178 CONECT 206 177 207 CONECT 207 206 208 211 CONECT 208 207 209 CONECT 209 208 210 CONECT 210 209 211 CONECT 211 210 207 CONECT 212 175 CONECT 213 171 CONECT 214 164 CONECT 215 159 CONECT 216 152 CONECT 217 147 CONECT 218 139 CONECT 219 136 CONECT 220 130 CONECT 221 125 CONECT 222 118 CONECT 223 113 CONECT 224 106 CONECT 225 96 CONECT 226 88 CONECT 227 83 CONECT 228 75 CONECT 229 67 CONECT 230 60 CONECT 231 53 MASTER 0 0 0 0 0 0 0 0 231 0 470 0 END SMILES for NP0086370 (MCTI I)CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0086370 (MCTI I)InChI=1S/C137H225N47O40S7/c1-9-68(5)105(181-119(210)78(31-21-46-153-137(147)148)169-129(220)96-33-23-48-184(96)133(224)93(64-229)179-115(206)77(30-20-45-152-136(145)146)163-113(204)75(28-18-43-150-134(141)142)164-116(207)79-35-38-98(187)159-79)130(221)173-83(50-67(3)4)120(211)165-73(26-14-16-41-138)112(203)167-81(34-37-97(140)186)118(209)176-90(61-226)125(216)166-74(27-15-17-42-139)111(202)162-76(29-19-44-151-135(143)144)114(205)171-86(53-102(192)193)122(213)174-88(59-185)124(215)172-87(54-103(194)195)123(214)180-94(65-230)132(223)183-47-22-32-95(183)128(219)155-57-99(188)160-80(36-39-101(190)191)117(208)177-92(63-228)127(218)182-106(69(6)10-2)131(222)178-91(62-227)126(217)168-82(40-49-231-8)110(201)158-70(7)107(198)170-85(52-72-55-149-66-157-72)108(199)154-56-100(189)161-84(51-71-24-12-11-13-25-71)121(212)175-89(60-225)109(200)156-58-104(196)197/h11-13,24-25,55,66-70,73-96,105-106,185,225-230H,9-10,14-23,26-54,56-65,138-139H2,1-8H3,(H2,140,186)(H,149,157)(H,154,199)(H,155,219)(H,156,200)(H,158,201)(H,159,187)(H,160,188)(H,161,189)(H,162,202)(H,163,204)(H,164,207)(H,165,211)(H,166,216)(H,167,203)(H,168,217)(H,169,220)(H,170,198)(H,171,205)(H,172,215)(H,173,221)(H,174,213)(H,175,212)(H,176,209)(H,177,208)(H,178,222)(H,179,206)(H,180,214)(H,181,210)(H,182,218)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t68-,69-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-/m0/s1 3D Structure for NP0086370 (MCTI I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C137H225N47O40S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3395.0200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3392.50619 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]pentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-4-methylpentanamido]hexanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-(2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2R)-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]pentanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-4-methylpentanamido]hexanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]hexanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-{[(1R)-1-{[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}ethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-sulfanylethyl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=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](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C137H225N47O40S7/c1-9-68(5)105(181-119(210)78(31-21-46-153-137(147)148)169-129(220)96-33-23-48-184(96)133(224)93(64-229)179-115(206)77(30-20-45-152-136(145)146)163-113(204)75(28-18-43-150-134(141)142)164-116(207)79-35-38-98(187)159-79)130(221)173-83(50-67(3)4)120(211)165-73(26-14-16-41-138)112(203)167-81(34-37-97(140)186)118(209)176-90(61-226)125(216)166-74(27-15-17-42-139)111(202)162-76(29-19-44-151-135(143)144)114(205)171-86(53-102(192)193)122(213)174-88(59-185)124(215)172-87(54-103(194)195)123(214)180-94(65-230)132(223)183-47-22-32-95(183)128(219)155-57-99(188)160-80(36-39-101(190)191)117(208)177-92(63-228)127(218)182-106(69(6)10-2)131(222)178-91(62-227)126(217)168-82(40-49-231-8)110(201)158-70(7)107(198)170-85(52-72-55-149-66-157-72)108(199)154-56-100(189)161-84(51-71-24-12-11-13-25-71)121(212)175-89(60-225)109(200)156-58-104(196)197/h11-13,24-25,55,66-70,73-96,105-106,185,225-230H,9-10,14-23,26-54,56-65,138-139H2,1-8H3,(H2,140,186)(H,149,157)(H,154,199)(H,155,219)(H,156,200)(H,158,201)(H,159,187)(H,160,188)(H,161,189)(H,162,202)(H,163,204)(H,164,207)(H,165,211)(H,166,216)(H,167,203)(H,168,217)(H,169,220)(H,170,198)(H,171,205)(H,172,215)(H,173,221)(H,174,213)(H,175,212)(H,176,209)(H,177,208)(H,178,222)(H,179,206)(H,180,214)(H,181,210)(H,182,218)(H,190,191)(H,192,193)(H,194,195)(H,196,197)(H4,141,142,150)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)/t68-,69-,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,105-,106-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OSRFBTHXZKJCLF-HODQJJBSSA-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 | C00056601 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
