Showing NP-Card for CmCTI-III (NP0085237)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:48:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CmCTI-III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CmCTI-III is found in Cucumis melo var. conomon Makino . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085237 (CmCTI-III)Mrv1652304292207492D 229231 0 0 1 0 999 V2000 48.9870 -7.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.1898 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.9749 -8.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.5573 -8.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.3424 -9.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.9247 -10.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.7098 -11.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.2922 -11.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0773 -12.4448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.6597 -13.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.4448 -13.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0271 -14.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 50.8422 -14.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2155 -15.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6311 -15.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8967 -15.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7588 -16.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.6475 -14.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.2801 -12.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.0652 -13.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.2679 -13.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0530 -14.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.2558 -14.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.0409 -15.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 45.6734 -14.0900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.0894 -11.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.7220 -10.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.3043 -10.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.1016 -10.4274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 51.6840 -11.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.5451 -9.8952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.1776 -8.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5953 -7.9300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 47.6074 -6.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.7924 -7.0489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4191 -6.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0034 -5.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.7379 -6.1067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 48.4736 -5.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1647 -6.1839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 49.9004 -5.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.9450 -4.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2539 -4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6074 -3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.6520 -2.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5916 -6.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3273 -5.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.0184 -6.3383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9738 -7.1621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.2381 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6650 -7.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6204 -8.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.7542 -5.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4453 -6.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.1810 -6.0423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.2256 -5.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.9613 -4.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0059 -4.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6525 -5.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.8721 -6.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6079 -6.1195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 56.2990 -6.5700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 56.2544 -7.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.9455 -7.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.6813 -7.4711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 58.3724 -7.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.0347 -6.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7258 -6.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 58.4616 -6.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.5062 -5.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8150 -4.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8596 -4.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1685 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.2131 -2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1527 -6.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8884 -6.3512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 60.5796 -6.8017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 60.5350 -7.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.2261 -8.0760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 61.3153 -6.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0064 -6.8790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 62.7421 -6.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.7867 -5.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0956 -5.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.1402 -4.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4490 -3.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4936 -3.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.4333 -6.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1690 -6.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.8601 -7.0334 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.8155 -7.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.5067 -8.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4621 -9.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.1532 -9.5820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 64.7263 -9.5048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.5958 -6.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2870 -7.1107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.0227 -6.7374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 67.0673 -5.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8030 -5.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8476 -4.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.4941 -5.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.7138 -7.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4495 -6.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.1407 -7.2651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.0961 -8.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.7872 -8.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.8764 -6.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.5675 -7.3423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 71.3032 -6.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.3478 -6.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.0836 -5.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.1281 -4.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.7747 -6.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.9944 -7.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.7301 -7.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.4212 -7.4968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 73.3766 -8.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.0678 -8.7711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 74.1570 -7.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.8481 -7.5740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.5838 -7.2008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 75.6284 -6.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.3641 -6.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4087 -5.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0553 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.2749 -7.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0107 -7.2780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.7018 -7.7285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.6572 -8.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3483 -9.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.0841 -8.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3037 -9.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4375 -7.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.1286 -7.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.8644 -7.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 79.9090 -6.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6447 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6893 -5.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.3358 -6.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5555 -7.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.2912 -7.5097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.9824 -7.9602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.9378 -8.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.6289 -9.2345 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 82.7181 -7.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4092 -8.0374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 84.1449 -7.6641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 84.1895 -6.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.9252 -6.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.4984 -6.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 84.8361 -8.1147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 85.5718 -7.7414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 86.2629 -8.1919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 86.2183 -9.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 86.9095 -9.4662 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 86.9986 -7.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 87.6898 -8.2691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 88.4255 -7.8958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 88.4701 -7.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2058 -6.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.2504 -5.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8969 -7.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.1166 -8.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 89.8523 -7.9731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 90.5435 -8.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 90.4989 -9.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1900 -9.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.1454 -10.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.8366 -10.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.7920 -11.7960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 91.2792 -8.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 91.9703 -8.5008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 92.7060 -8.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 92.7506 -7.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.4864 -6.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 93.5309 -6.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 92.8398 -5.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.2667 -5.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 93.3972 -8.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.1329 -8.2048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 94.8240 -8.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.5598 -8.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.2509 -8.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 96.9866 -8.3592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 97.6777 -8.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.6332 -9.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.3243 -10.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 98.2797 -10.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.5440 -11.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.8528 -10.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.8974 -10.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.0312 -7.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 96.3401 -7.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 96.3847 -6.2611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 97.1204 -5.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 97.1650 -5.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 95.6935 -5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.7381 -4.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 95.0470 -4.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 95.0916 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 94.4004 -3.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 95.8273 -3.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 94.9578 -6.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 97.7669 -7.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 95.6043 -7.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 93.3526 -9.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 91.3238 -7.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 89.0720 -9.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 87.0432 -6.9948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 84.7915 -8.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.7627 -6.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 80.5109 -8.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.4821 -6.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.2304 -8.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.2015 -6.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.9498 -8.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 69.9210 -6.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 67.6692 -8.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 65.6404 -5.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 63.3887 -7.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 61.3599 -5.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 59.1081 -7.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 57.0793 -5.3730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.8276 -7.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.7987 -5.1413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.5470 -7.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 48.5182 -4.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 10 11 1 0 0 0 0 12 11 1 6 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 12 16 1 0 0 0 0 15 17 2 0 0 0 0 11 18 2 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 8 26 2 0 0 0 0 6 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 5 31 2 0 0 0 0 3 32 1 0 0 0 0 32 33 1 0 0 0 0 2 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 34 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 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 6 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 49 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 63 68 1 0 0 0 0 68 69 1 0 0 0 0 70 69 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 70 76 1 0 0 0 0 76 77 1 0 0 0 0 78 77 1 6 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 0 0 0 0 83 82 1 1 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 89 1 0 0 0 0 89 90 1 0 0 0 0 91 90 1 6 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 96 2 0 0 0 0 91 97 1 0 0 0 0 97 98 1 0 0 0 0 99 98 1 1 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 2 0 0 0 0 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0 0 97221 2 0 0 0 0 89222 2 0 0 0 0 81223 2 0 0 0 0 76224 2 0 0 0 0 68225 2 0 0 0 0 61226 2 0 0 0 0 54227 2 0 0 0 0 47228 2 0 0 0 0 39229 2 0 0 0 0 M END 3D SDF for NP0085237 (CmCTI-III)
Mrv1652304292207492D
229231 0 0 1 0 999 V2000
48.9870 -7.2935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48.1898 -7.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.9749 -8.3022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
48.5573 -8.8865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48.3424 -9.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.9247 -10.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
48.7098 -11.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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NP0085237
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NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)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/C141H236N38O42S8/c1-15-75(12)112(178-123(204)80(34-22-26-48-145)162-137(218)102-36-28-50-179(102)140(221)101(69-227)176-122(203)86(44-52-229-14)160-117(198)81(35-27-49-149-141(147)148)155-119(200)83-38-41-104(182)152-83)139(220)169-90(56-73(8)9)125(206)161-85(43-51-228-13)121(202)154-79(33-21-25-47-144)118(199)172-97(65-223)133(214)157-78(32-20-24-46-143)116(197)159-84(37-40-103(146)181)120(201)166-92(58-107(186)187)129(210)170-95(63-180)132(213)168-94(60-109(190)191)131(212)173-98(66-224)134(215)165-89(55-72(6)7)126(207)163-88(54-71(4)5)127(208)167-93(59-108(188)189)130(211)174-100(68-226)136(217)177-111(74(10)11)138(219)175-99(67-225)135(216)164-87(53-70(2)3)124(205)156-77(31-19-23-45-142)115(196)158-82(39-42-106(184)185)113(194)150-61-105(183)153-91(57-76-29-17-16-18-30-76)128(209)171-96(64-222)114(195)151-62-110(192)193/h16-18,29-30,70-75,77-102,111-112,180,222-227H,15,19-28,31-69,142-145H2,1-14H3,(H2,146,181)(H,150,194)(H,151,195)(H,152,182)(H,153,183)(H,154,202)(H,155,200)(H,156,205)(H,157,214)(H,158,196)(H,159,197)(H,160,198)(H,161,206)(H,162,218)(H,163,207)(H,164,216)(H,165,215)(H,166,201)(H,167,208)(H,168,213)(H,169,220)(H,170,210)(H,171,209)(H,172,199)(H,173,212)(H,174,211)(H,175,219)(H,176,203)(H,177,217)(H,178,204)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,147,148,149)/t75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1
> <INCHI_KEY>
KWLOSGKWOIUWIB-GNLIETNISA-N
> <FORMULA>
C141H236N38O42S8
> <MOLECULAR_WEIGHT>
3392.14
> <EXACT_MASS>
3389.526503183
> <JCHEM_ACCEPTOR_COUNT>
49
> <JCHEM_ATOM_COUNT>
465
> <JCHEM_AVERAGE_POLARIZABILITY>
346.98753704468993
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
49
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid
> <ALOGPS_LOGP>
-0.84
> <JCHEM_LOGP>
-19.49046042759169
> <ALOGPS_LOGS>
-5.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.180958995436591
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.774278712053362
> <JCHEM_PKA_STRONGEST_BASIC>
11.9172065838971
> <JCHEM_POLAR_SURFACE_AREA>
1280.009999999999
> <JCHEM_REFRACTIVITY>
856.5820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
116
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085237 (CmCTI-III)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 91.442 -13.614 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 89.954 -14.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 89.553 -15.497 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 90.640 -16.588 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 90.239 -18.075 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 91.326 -19.166 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 90.925 -20.653 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 92.012 -21.743 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 91.611 -23.230 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 92.698 -24.321 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 92.297 -25.808 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 93.384 -26.899 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 94.905 -26.660 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 95.602 -28.034 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 94.511 -29.121 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 93.140 -28.419 0.000 0.00 0.00 N+0 HETATM 17 O UNK 0 94.750 -30.642 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 90.809 -26.204 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 90.123 -23.626 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 89.722 -25.113 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 88.233 -25.509 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 87.832 -26.996 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 86.344 -27.392 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 85.943 -28.879 0.000 0.00 0.00 N+0 HETATM 25 N UNK 0 85.257 -26.301 0.000 0.00 0.00 N+0 HETATM 26 O UNK 0 93.500 -21.347 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 92.814 -18.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 93.901 -19.861 0.000 0.00 0.00 C+0 HETATM 29 S UNK 0 95.390 -19.465 0.000 0.00 0.00 S+0 HETATM 30 C UNK 0 96.477 -20.555 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 88.751 -18.471 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 88.065 -15.893 0.000 0.00 0.00 C+0 HETATM 33 S UNK 0 86.978 -14.803 0.000 0.00 0.00 S+0 HETATM 34 N UNK 0 88.867 -12.920 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 87.346 -13.158 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 86.649 -11.785 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 87.740 -10.698 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 89.111 -11.399 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 90.484 -10.702 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 91.774 -11.543 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 93.148 -10.846 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 93.231 -9.309 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 91.941 -8.468 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 92.024 -6.930 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 90.734 -6.089 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 90.817 -4.551 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 94.438 -11.687 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 95.811 -10.991 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 97.101 -11.832 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 97.018 -13.369 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 95.644 -14.066 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 98.308 -14.210 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 98.225 -15.748 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 98.474 -11.135 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 99.765 -11.976 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 101.138 -11.279 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 101.221 -9.741 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 102.594 -9.044 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 102.678 -7.507 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 103.885 -9.885 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 102.428 -12.120 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 103.801 -11.423 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 105.091 -12.264 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 105.008 -13.802 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 106.298 -14.643 0.000 0.00 0.00 C+0 HETATM 66 S UNK 0 107.672 -13.946 0.000 0.00 0.00 S+0 HETATM 67 C UNK 0 108.962 -14.787 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 106.465 -11.567 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 107.755 -12.408 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 109.128 -11.711 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 109.211 -10.174 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 107.921 -9.333 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 108.005 -7.795 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 106.715 -6.954 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 106.798 -5.416 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 110.418 -12.552 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 111.792 -11.856 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 113.082 -12.697 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 112.999 -14.234 0.000 0.00 0.00 C+0 HETATM 80 S UNK 0 114.289 -15.075 0.000 0.00 0.00 S+0 HETATM 81 C UNK 0 114.455 -12.000 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 115.745 -12.841 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 117.119 -12.144 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 117.202 -10.606 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 115.912 -9.765 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 115.995 -8.227 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 114.705 -7.387 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 114.788 -5.849 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 118.409 -12.985 0.000 0.00 0.00 C+0 HETATM 90 N UNK 0 119.782 -12.288 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 121.072 -13.129 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 120.989 -14.667 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 122.279 -15.508 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 122.196 -17.046 0.000 0.00 0.00 C+0 HETATM 95 N UNK 0 123.486 -17.886 0.000 0.00 0.00 N+0 HETATM 96 O UNK 0 120.823 -17.742 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 122.446 -12.432 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 123.736 -13.273 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 125.109 -12.576 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 125.192 -11.039 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 126.566 -10.342 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 126.649 -8.804 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 127.856 -11.183 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 126.399 -13.417 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 127.772 -12.721 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 129.063 -13.562 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 128.979 -15.099 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 130.269 -15.940 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 130.436 -12.865 0.000 0.00 0.00 C+0 HETATM 110 N UNK 0 131.726 -13.706 0.000 0.00 0.00 N+0 HETATM 111 C UNK 0 133.099 -13.009 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 133.183 -11.471 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 134.556 -10.774 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 134.639 -9.237 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 135.846 -11.615 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 134.390 -13.850 0.000 0.00 0.00 C+0 HETATM 117 N UNK 0 135.763 -13.153 0.000 0.00 0.00 N+0 HETATM 118 C UNK 0 137.053 -13.994 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 136.970 -15.532 0.000 0.00 0.00 C+0 HETATM 120 S UNK 0 138.260 -16.373 0.000 0.00 0.00 S+0 HETATM 121 C UNK 0 138.426 -13.297 0.000 0.00 0.00 C+0 HETATM 122 N UNK 0 139.716 -14.138 0.000 0.00 0.00 N+0 HETATM 123 C UNK 0 141.090 -13.441 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 141.173 -11.904 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 142.546 -11.207 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 142.630 -9.669 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 143.836 -12.048 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 142.380 -14.282 0.000 0.00 0.00 C+0 HETATM 129 N UNK 0 143.753 -13.586 0.000 0.00 0.00 N+0 HETATM 130 C UNK 0 145.043 -14.427 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 144.960 -15.964 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 146.250 -16.805 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 147.624 -16.108 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 146.167 -18.343 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 146.417 -13.730 0.000 0.00 0.00 C+0 HETATM 136 N UNK 0 147.707 -14.571 0.000 0.00 0.00 N+0 HETATM 137 C UNK 0 149.080 -13.874 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 149.163 -12.336 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 150.537 -11.639 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 150.620 -10.102 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 151.827 -12.480 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 150.370 -14.715 0.000 0.00 0.00 C+0 HETATM 143 N UNK 0 151.744 -14.018 0.000 0.00 0.00 N+0 HETATM 144 C UNK 0 153.034 -14.859 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 152.950 -16.397 0.000 0.00 0.00 C+0 HETATM 146 S UNK 0 154.241 -17.238 0.000 0.00 0.00 S+0 HETATM 147 C UNK 0 154.407 -14.162 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 155.697 -15.003 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 157.071 -14.306 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 157.154 -12.769 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 158.527 -12.072 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 155.864 -11.928 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 158.361 -15.147 0.000 0.00 0.00 C+0 HETATM 154 N UNK 0 159.734 -14.451 0.000 0.00 0.00 N+0 HETATM 155 C UNK 0 161.024 -15.292 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 160.941 -16.829 0.000 0.00 0.00 C+0 HETATM 157 S UNK 0 162.231 -17.670 0.000 0.00 0.00 S+0 HETATM 158 C UNK 0 162.397 -14.595 0.000 0.00 0.00 C+0 HETATM 159 N UNK 0 163.688 -15.436 0.000 0.00 0.00 N+0 HETATM 160 C UNK 0 165.061 -14.739 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 165.144 -13.201 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 166.517 -12.504 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 166.601 -10.967 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 167.808 -13.345 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 166.351 -15.580 0.000 0.00 0.00 C+0 HETATM 166 N UNK 0 167.724 -14.883 0.000 0.00 0.00 N+0 HETATM 167 C UNK 0 169.014 -15.724 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 168.931 -17.262 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 170.221 -18.103 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 170.138 -19.640 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 171.428 -20.481 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 171.345 -22.019 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 170.388 -15.027 0.000 0.00 0.00 C+0 HETATM 174 N UNK 0 171.678 -15.868 0.000 0.00 0.00 N+0 HETATM 175 C UNK 0 173.051 -15.171 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 173.135 -13.634 0.000 0.00 0.00 C+0 HETATM 177 C UNK 0 174.508 -12.937 0.000 0.00 0.00 C+0 HETATM 178 C UNK 0 174.591 -11.399 0.000 0.00 0.00 C+0 HETATM 179 O UNK 0 173.301 -10.558 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 175.964 -10.702 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 174.341 -16.012 0.000 0.00 0.00 C+0 HETATM 182 N UNK 0 175.715 -15.316 0.000 0.00 0.00 N+0 HETATM 183 C UNK 0 177.005 -16.156 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 178.378 -15.460 0.000 0.00 0.00 C+0 HETATM 185 N UNK 0 179.668 -16.301 0.000 0.00 0.00 N+0 HETATM 186 C UNK 0 181.042 -15.604 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 182.332 -16.445 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 182.249 -17.983 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 183.539 -18.824 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 183.455 -20.361 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 182.082 -21.058 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 180.792 -20.217 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 180.875 -18.679 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 181.125 -14.066 0.000 0.00 0.00 C+0 HETATM 195 N UNK 0 179.835 -13.225 0.000 0.00 0.00 N+0 HETATM 196 C UNK 0 179.918 -11.687 0.000 0.00 0.00 C+0 HETATM 197 C UNK 0 181.291 -10.991 0.000 0.00 0.00 C+0 HETATM 198 S UNK 0 181.375 -9.453 0.000 0.00 0.00 S+0 HETATM 199 C UNK 0 178.628 -10.846 0.000 0.00 0.00 C+0 HETATM 200 N UNK 0 178.711 -9.309 0.000 0.00 0.00 N+0 HETATM 201 C UNK 0 177.421 -8.468 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 177.504 -6.930 0.000 0.00 0.00 C+0 HETATM 203 O UNK 0 176.214 -6.089 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 178.878 -6.233 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 177.255 -11.543 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 182.498 -13.369 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 178.461 -13.922 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 174.258 -17.550 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 170.471 -13.489 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 166.268 -17.118 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 162.481 -13.057 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 158.277 -16.685 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 154.490 -12.624 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 150.287 -16.253 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 146.500 -12.192 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 142.297 -15.820 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 138.510 -11.759 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 134.306 -15.388 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 130.519 -11.327 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 126.316 -14.955 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 122.529 -10.895 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 118.326 -14.523 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 114.538 -10.462 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 110.335 -14.090 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 106.548 -10.030 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 102.345 -13.658 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 98.558 -9.597 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 94.354 -13.225 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 90.567 -9.165 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 34 CONECT 3 2 4 32 CONECT 4 3 5 CONECT 5 4 6 31 CONECT 6 5 7 27 CONECT 7 6 8 CONECT 8 7 9 26 CONECT 9 8 10 19 CONECT 10 9 11 CONECT 11 10 12 18 CONECT 12 11 13 16 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 12 CONECT 17 15 CONECT 18 11 CONECT 19 9 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 8 CONECT 27 6 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 CONECT 31 5 CONECT 32 3 33 CONECT 33 32 CONECT 34 2 35 38 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 34 39 CONECT 39 38 40 229 CONECT 40 39 41 CONECT 41 40 42 47 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 CONECT 47 41 48 228 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 55 227 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 56 62 226 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 CONECT 68 63 69 225 CONECT 69 68 70 CONECT 70 69 71 76 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 CONECT 76 70 77 224 CONECT 77 76 78 CONECT 78 77 79 81 CONECT 79 78 80 CONECT 80 79 CONECT 81 78 82 223 CONECT 82 81 83 CONECT 83 82 84 89 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 CONECT 89 83 90 222 CONECT 90 89 91 CONECT 91 90 92 97 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 CONECT 97 91 98 221 CONECT 98 97 99 CONECT 99 98 100 104 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 99 105 220 CONECT 105 104 106 CONECT 106 105 107 109 CONECT 107 106 108 CONECT 108 107 CONECT 109 106 110 219 CONECT 110 109 111 CONECT 111 110 112 116 CONECT 112 111 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 111 117 218 CONECT 117 116 118 CONECT 118 117 119 121 CONECT 119 118 120 CONECT 120 119 CONECT 121 118 122 217 CONECT 122 121 123 CONECT 123 122 124 128 CONECT 124 123 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 123 129 216 CONECT 129 128 130 CONECT 130 129 131 135 CONECT 131 130 132 CONECT 132 131 133 134 CONECT 133 132 CONECT 134 132 CONECT 135 130 136 215 CONECT 136 135 137 CONECT 137 136 138 142 CONECT 138 137 139 CONECT 139 138 140 141 CONECT 140 139 CONECT 141 139 CONECT 142 137 143 214 CONECT 143 142 144 CONECT 144 143 145 147 CONECT 145 144 146 CONECT 146 145 CONECT 147 144 148 213 CONECT 148 147 149 CONECT 149 148 150 153 CONECT 150 149 151 152 CONECT 151 150 CONECT 152 150 CONECT 153 149 154 212 CONECT 154 153 155 CONECT 155 154 156 158 CONECT 156 155 157 CONECT 157 156 CONECT 158 155 159 211 CONECT 159 158 160 CONECT 160 159 161 165 CONECT 161 160 162 CONECT 162 161 163 164 CONECT 163 162 CONECT 164 162 CONECT 165 160 166 210 CONECT 166 165 167 CONECT 167 166 168 173 CONECT 168 167 169 CONECT 169 168 170 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 CONECT 173 167 174 209 CONECT 174 173 175 CONECT 175 174 176 181 CONECT 176 175 177 CONECT 177 176 178 CONECT 178 177 179 180 CONECT 179 178 CONECT 180 178 CONECT 181 175 182 208 CONECT 182 181 183 CONECT 183 182 184 CONECT 184 183 185 207 CONECT 185 184 186 CONECT 186 185 187 194 CONECT 187 186 188 CONECT 188 187 189 193 CONECT 189 188 190 CONECT 190 189 191 CONECT 191 190 192 CONECT 192 191 193 CONECT 193 192 188 CONECT 194 186 195 206 CONECT 195 194 196 CONECT 196 195 197 199 CONECT 197 196 198 CONECT 198 197 CONECT 199 196 200 205 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 203 204 CONECT 203 202 CONECT 204 202 CONECT 205 199 CONECT 206 194 CONECT 207 184 CONECT 208 181 CONECT 209 173 CONECT 210 165 CONECT 211 158 CONECT 212 153 CONECT 213 147 CONECT 214 142 CONECT 215 135 CONECT 216 128 CONECT 217 121 CONECT 218 116 CONECT 219 109 CONECT 220 104 CONECT 221 97 CONECT 222 89 CONECT 223 81 CONECT 224 76 CONECT 225 68 CONECT 226 61 CONECT 227 54 CONECT 228 47 CONECT 229 39 MASTER 0 0 0 0 0 0 0 0 229 0 462 0 END SMILES for NP0085237 (CmCTI-III)CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085237 (CmCTI-III)InChI=1S/C141H236N38O42S8/c1-15-75(12)112(178-123(204)80(34-22-26-48-145)162-137(218)102-36-28-50-179(102)140(221)101(69-227)176-122(203)86(44-52-229-14)160-117(198)81(35-27-49-149-141(147)148)155-119(200)83-38-41-104(182)152-83)139(220)169-90(56-73(8)9)125(206)161-85(43-51-228-13)121(202)154-79(33-21-25-47-144)118(199)172-97(65-223)133(214)157-78(32-20-24-46-143)116(197)159-84(37-40-103(146)181)120(201)166-92(58-107(186)187)129(210)170-95(63-180)132(213)168-94(60-109(190)191)131(212)173-98(66-224)134(215)165-89(55-72(6)7)126(207)163-88(54-71(4)5)127(208)167-93(59-108(188)189)130(211)174-100(68-226)136(217)177-111(74(10)11)138(219)175-99(67-225)135(216)164-87(53-70(2)3)124(205)156-77(31-19-23-45-142)115(196)158-82(39-42-106(184)185)113(194)150-61-105(183)153-91(57-76-29-17-16-18-30-76)128(209)171-96(64-222)114(195)151-62-110(192)193/h16-18,29-30,70-75,77-102,111-112,180,222-227H,15,19-28,31-69,142-145H2,1-14H3,(H2,146,181)(H,150,194)(H,151,195)(H,152,182)(H,153,183)(H,154,202)(H,155,200)(H,156,205)(H,157,214)(H,158,196)(H,159,197)(H,160,198)(H,161,206)(H,162,218)(H,163,207)(H,164,216)(H,165,215)(H,166,201)(H,167,208)(H,168,213)(H,169,220)(H,170,210)(H,171,209)(H,172,199)(H,173,212)(H,174,211)(H,175,219)(H,176,203)(H,177,217)(H,178,204)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,147,148,149)/t75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1 3D Structure for NP0085237 (CmCTI-III) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C141H236N38O42S8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3392.1400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3389.52650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanamido]-3-sulfanylpropanamido]hexanamido]-4-carbamoylbutanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-4-methylpentanamido]-3-carboxypropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]hexanamido]-4-[({[(1S)-1-{[(1R)-1-(carboxymethylcarbamoyl)-2-sulfanylethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)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/C141H236N38O42S8/c1-15-75(12)112(178-123(204)80(34-22-26-48-145)162-137(218)102-36-28-50-179(102)140(221)101(69-227)176-122(203)86(44-52-229-14)160-117(198)81(35-27-49-149-141(147)148)155-119(200)83-38-41-104(182)152-83)139(220)169-90(56-73(8)9)125(206)161-85(43-51-228-13)121(202)154-79(33-21-25-47-144)118(199)172-97(65-223)133(214)157-78(32-20-24-46-143)116(197)159-84(37-40-103(146)181)120(201)166-92(58-107(186)187)129(210)170-95(63-180)132(213)168-94(60-109(190)191)131(212)173-98(66-224)134(215)165-89(55-72(6)7)126(207)163-88(54-71(4)5)127(208)167-93(59-108(188)189)130(211)174-100(68-226)136(217)177-111(74(10)11)138(219)175-99(67-225)135(216)164-87(53-70(2)3)124(205)156-77(31-19-23-45-142)115(196)158-82(39-42-106(184)185)113(194)150-61-105(183)153-91(57-76-29-17-16-18-30-76)128(209)171-96(64-222)114(195)151-62-110(192)193/h16-18,29-30,70-75,77-102,111-112,180,222-227H,15,19-28,31-69,142-145H2,1-14H3,(H2,146,181)(H,150,194)(H,151,195)(H,152,182)(H,153,183)(H,154,202)(H,155,200)(H,156,205)(H,157,214)(H,158,196)(H,159,197)(H,160,198)(H,161,206)(H,162,218)(H,163,207)(H,164,216)(H,165,215)(H,166,201)(H,167,208)(H,168,213)(H,169,220)(H,170,210)(H,171,209)(H,172,199)(H,173,212)(H,174,211)(H,175,219)(H,176,203)(H,177,217)(H,178,204)(H,184,185)(H,186,187)(H,188,189)(H,190,191)(H,192,193)(H4,147,148,149)/t75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KWLOSGKWOIUWIB-GNLIETNISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
