Showing NP-Card for ChlA(-7)-Cl2 (NP0350687)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-02-02 12:47:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-06-11 02:39:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0350687 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3665 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | ChlA(-7)-Cl2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0350687 (ChlA(-7)-Cl2)Mrv2104 05022312552D 227234 0 0 1 0 999 V2000 35.5519 -31.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5823 -32.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8531 -32.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.8835 -32.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1543 -32.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3115 -32.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3418 -33.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0103 -32.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7394 -32.7343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 37.0406 -33.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.7698 -33.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4990 -33.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.1978 -33.5061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5294 -34.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 38.4382 -32.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4078 -31.4713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1674 -32.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 39.8662 -32.2432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.1370 -31.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.8358 -31.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.5954 -32.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6258 -33.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 41.2942 -32.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0234 -32.5764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 41.3246 -33.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.0537 -33.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.7829 -33.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.4817 -33.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.8133 -34.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.7221 -32.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.6918 -31.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.4513 -32.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 44.1501 -32.0853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.4209 -31.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.1197 -31.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8185 -30.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.7881 -29.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.4869 -29.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2161 -29.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.2465 -30.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.5477 -31.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.8793 -32.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9097 -33.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.5781 -32.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 46.3073 -32.4186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.6085 -32.8571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.3377 -33.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0061 -31.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9757 -31.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 47.7352 -32.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 48.4340 -31.9274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 47.7049 -31.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.4037 -31.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1024 -30.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.0721 -29.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8316 -31.0504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.1632 -32.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1936 -33.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.8620 -31.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 50.5912 -32.2607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 49.8924 -32.6992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.6216 -33.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3507 -33.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.0495 -33.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3811 -34.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2900 -31.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2596 -30.9977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.0192 -32.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 52.7180 -31.7696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 51.9888 -31.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.6876 -30.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 53.4167 -31.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 53.3864 -30.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 51.9584 -30.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4471 -32.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.4775 -32.9799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 54.1459 -31.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 54.8751 -32.1028 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 54.1763 -32.5414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 54.9055 -32.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.6347 -33.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.3335 -32.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 55.6650 -34.1376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 55.5739 -31.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.5435 -30.8399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 56.3031 -32.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 57.0019 -31.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7310 -31.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.7614 -32.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 58.4298 -31.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 59.1590 -31.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 58.4602 -32.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 59.1894 -32.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 59.8882 -32.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 59.9186 -33.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.9490 -33.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.4906 -33.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8578 -31.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.8274 -30.6820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 60.5870 -31.8923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 61.2858 -31.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0150 -31.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 62.0453 -32.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 62.7138 -31.4012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 63.4429 -31.7871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 62.7441 -32.2256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 63.4733 -32.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.2025 -32.9974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.1417 -31.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1114 -30.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 64.8709 -31.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 65.5697 -31.2959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 64.8405 -30.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 65.5393 -30.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2381 -30.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.2077 -29.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4786 -28.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.9065 -28.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 66.2989 -31.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 66.3293 -32.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 66.9977 -31.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 67.7269 -31.6292 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 67.0281 -32.0678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 67.7572 -32.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 68.4864 -32.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1852 -32.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.5168 -33.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 68.4257 -31.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.1548 -31.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 68.3953 -30.3662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 69.0444 -29.8571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 69.2034 -30.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 68.7607 -29.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9363 -29.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7104 -29.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 69.8379 -30.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4302 -29.5087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 70.0390 -30.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 70.8325 -31.1089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 70.6314 -30.3088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4248 -30.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.2183 -30.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 72.5020 -31.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.3264 -31.5049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.8674 -30.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.5523 -30.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.2931 -30.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.3491 -29.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.6642 -29.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.7202 -28.2421 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 72.9234 -29.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0336 -31.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 70.4413 -32.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 71.8271 -32.1349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 72.0282 -32.9350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 71.2347 -32.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 71.4359 -33.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.6370 -34.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 71.0447 -34.8836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.4305 -34.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 72.8217 -33.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.4140 -32.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 73.0228 -33.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 73.8163 -34.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 73.6152 -33.3867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 74.4087 -33.6126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 74.6098 -34.4127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 74.2075 -32.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 75.2021 -33.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 74.0174 -34.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 73.4251 -35.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 74.8109 -35.2128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 75.0120 -36.0129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 74.2186 -35.7871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 74.4197 -36.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 75.8055 -36.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.3979 -35.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 76.0066 -37.0389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 76.8001 -37.2648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 76.5990 -36.4647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 77.3925 -36.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.1860 -36.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.4696 -37.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.2941 -37.6607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 78.8351 -36.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.5199 -36.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.2607 -36.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.3167 -35.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.6319 -35.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.6878 -34.3980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 78.8910 -35.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0013 -38.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 76.4089 -38.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 77.7947 -38.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 77.9959 -39.0909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 77.2024 -38.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 77.4035 -39.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.6046 -40.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.3981 -40.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 77.0123 -41.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 78.7893 -39.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 79.3817 -38.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 78.9905 -40.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 79.7839 -40.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 79.1916 -40.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 79.9851 -41.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7786 -41.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.4277 -40.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.1125 -41.3195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.0622 -42.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.8867 -42.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.3252 -42.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.9393 -43.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 81.1148 -43.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.6763 -42.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.3763 -39.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.1752 -38.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.1698 -39.9944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 81.7621 -39.4201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 81.9633 -40.2202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 82.5556 -39.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 83.1480 -39.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 82.9468 -38.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 83.9414 -39.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 81.5610 -38.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 80.7675 -38.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 82.1533 -38.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 17 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 24 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 6 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 36 41 1 0 0 0 0 33 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 51 50 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 51 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 60 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 69 68 1 0 0 0 0 69 70 1 6 0 0 0 69 71 1 0 0 0 0 71 72 1 6 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 78 77 1 0 0 0 0 78 79 1 1 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 78 84 1 0 0 0 0 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 2 0 0 0 0 88 90 1 0 0 0 0 91 90 1 0 0 0 0 91 92 1 1 0 0 0 91 93 1 0 0 0 0 93 94 1 1 0 0 0 93 95 1 0 0 0 0 95 96 1 0 0 0 0 93 97 1 0 0 0 0 91 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 102104 1 0 0 0 0 105104 1 0 0 0 0 105106 1 1 0 0 0 105107 1 0 0 0 0 107108 1 0 0 0 0 105109 1 0 0 0 0 109110 2 0 0 0 0 109111 1 0 0 0 0 112111 1 0 0 0 0 112113 1 6 0 0 0 112114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 112119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 122121 1 0 0 0 0 122123 1 1 0 0 0 122124 1 0 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 122128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 131130 1 0 0 0 0 131132 1 6 0 0 0 131133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 130135 1 0 0 0 0 131136 1 1 0 0 0 136137 2 0 0 0 0 136138 1 0 0 0 0 139138 1 0 0 0 0 139140 1 6 0 0 0 139141 1 0 0 0 0 141142 1 0 0 0 0 142143 2 0 0 0 0 143144 1 0 0 0 0 142145 1 0 0 0 0 145146 2 0 0 0 0 144146 1 0 0 0 0 146147 1 0 0 0 0 147148 2 0 0 0 0 148149 1 0 0 0 0 149150 1 0 0 0 0 149151 2 0 0 0 0 145151 1 0 0 0 0 139152 1 0 0 0 0 152153 2 0 0 0 0 152154 1 0 0 0 0 155154 1 0 0 0 0 155156 1 1 0 0 0 155157 1 0 0 0 0 157158 1 0 0 0 0 158159 2 0 0 0 0 158160 1 0 0 0 0 155161 1 0 0 0 0 161162 2 0 0 0 0 161163 1 0 0 0 0 164163 1 0 0 0 0 164165 1 6 0 0 0 164166 1 0 0 0 0 166167 1 1 0 0 0 166168 1 0 0 0 0 166169 1 0 0 0 0 164170 1 0 0 0 0 170171 2 0 0 0 0 170172 1 0 0 0 0 173172 1 0 0 0 0 173174 1 1 0 0 0 173175 1 0 0 0 0 173176 1 0 0 0 0 176177 2 0 0 0 0 176178 1 0 0 0 0 179178 1 0 0 0 0 179180 1 6 0 0 0 179181 1 0 0 0 0 181182 1 0 0 0 0 182183 2 0 0 0 0 183184 1 0 0 0 0 182185 1 0 0 0 0 185186 2 0 0 0 0 184186 1 0 0 0 0 186187 1 0 0 0 0 187188 2 0 0 0 0 188189 1 0 0 0 0 189190 1 0 0 0 0 189191 2 0 0 0 0 185191 1 0 0 0 0 179192 1 0 0 0 0 192193 2 0 0 0 0 192194 1 0 0 0 0 195194 1 0 0 0 0 195196 1 1 0 0 0 195197 1 0 0 0 0 197198 1 0 0 0 0 198199 1 0 0 0 0 198200 1 0 0 0 0 195201 1 0 0 0 0 201202 2 0 0 0 0 201203 1 0 0 0 0 204203 1 0 0 0 0 204205 1 1 0 0 0 204206 1 0 0 0 0 206207 1 0 0 0 0 207208 2 0 0 0 0 208209 1 0 0 0 0 207210 1 0 0 0 0 210211 2 0 0 0 0 209211 1 0 0 0 0 211212 1 0 0 0 0 212213 2 0 0 0 0 213214 1 0 0 0 0 214215 2 0 0 0 0 210215 1 0 0 0 0 204216 1 0 0 0 0 216217 2 0 0 0 0 216218 1 0 0 0 0 219218 1 0 0 0 0 219220 1 1 0 0 0 219221 1 0 0 0 0 221222 1 0 0 0 0 222223 2 0 0 0 0 222224 1 0 0 0 0 219225 1 0 0 0 0 225226 2 0 0 0 0 225227 1 0 0 0 0 M END 3D SDF for NP0350687 (ChlA(-7)-Cl2)
Mrv2104 05022312552D
227234 0 0 1 0 999 V2000
35.5519 -31.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.5823 -32.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.8531 -32.0151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8835 -32.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1543 -32.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.3115 -32.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3418 -33.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0103 -32.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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NP0350687
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NP-MRD
> <SMILES>
[H][C@](C)(O)[C@]([H])(NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]([H])(CCC(N)=O)NC(=O)[C@]([H])(CO)NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(N)CO)[C@@]([H])(C)O)[C@@]([H])(C)CC)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)C(=O)N[C@@]([H])(CC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C125H170Cl2N32O42/c1-12-55(6)100(156-95(169)50-136-107(182)81(39-91(130)165)153-123(198)102(60(11)163)158-117(192)76(32-54(4)5)148-115(190)83(42-96(170)171)144-103(178)56(7)138-109(184)77(33-61-19-14-13-15-20-61)149-116(191)84(43-97(172)173)145-104(179)57(8)139-110(185)82(40-92(131)166)146-106(181)70(128)51-160)121(196)137-49-94(168)141-88(52-161)119(194)142-74(28-29-90(129)164)108(183)154-86(41-93(132)167)124(199)159-30-18-23-89(159)120(195)152-80(36-64-48-135-73-27-25-66(127)38-69(64)73)113(188)151-85(44-98(174)175)118(193)157-101(59(10)162)122(197)140-58(9)105(180)143-78(35-63-47-134-72-26-24-65(126)37-68(63)72)112(187)147-75(31-53(2)3)111(186)150-79(114(189)155-87(125(200)201)45-99(176)177)34-62-46-133-71-22-17-16-21-67(62)71/h13-17,19-22,24-27,37-38,46-48,53-60,70,74-89,100-102,133-135,160-163H,12,18,23,28-36,39-45,49-52,128H2,1-11H3,(H2,129,164)(H2,130,165)(H2,131,166)(H2,132,167)(H,136,182)(H,137,196)(H,138,184)(H,139,185)(H,140,197)(H,141,168)(H,142,194)(H,143,180)(H,144,178)(H,145,179)(H,146,181)(H,147,187)(H,148,190)(H,149,191)(H,150,186)(H,151,188)(H,152,195)(H,153,198)(H,154,183)(H,155,189)(H,156,169)(H,157,193)(H,158,192)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,200,201)/t55-,56-,57-,58-,59+,60+,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,100-,101-,102-/m0/s1
> <INCHI_KEY>
PHAMHEDMJNAFKC-SSYMEFMNSA-N
> <FORMULA>
C125H170Cl2N32O42
> <MOLECULAR_WEIGHT>
2863.82
> <EXACT_MASS>
2861.152743
> <JCHEM_ACCEPTOR_COUNT>
43
> <JCHEM_ATOM_COUNT>
371
> <JCHEM_AVERAGE_POLARIZABILITY>
280.3554194381944
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
40
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-(5-chloro-1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-3-(5-chloro-1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid
> <JCHEM_LOGP>
-16.351348382822238
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.4361100102601236
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9823550139904906
> <JCHEM_PKA_STRONGEST_BASIC>
7.549914378911424
> <JCHEM_POLAR_SURFACE_AREA>
1202.7799999999997
> <JCHEM_REFRACTIVITY>
691.9645000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
83
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-(5-chloro-1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-3-(5-chloro-1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0350687 (ChlA(-7)-Cl2)HEADER PROTEIN 02-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-MAY-23 0 HETATM 1 N UNK 0 66.364 -58.943 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 66.420 -60.482 0.000 0.00 0.00 C+0 HETATM 3 H UNK 0 65.059 -59.762 0.000 0.00 0.00 H+0 HETATM 4 C UNK 0 65.116 -61.301 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 63.755 -60.580 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 67.781 -61.202 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 67.838 -62.741 0.000 0.00 0.00 O+0 HETATM 8 N UNK 0 69.086 -60.384 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 70.447 -61.104 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 69.143 -61.923 0.000 0.00 0.00 H+0 HETATM 11 C UNK 0 70.504 -62.643 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 71.865 -63.363 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 73.169 -62.545 0.000 0.00 0.00 O+0 HETATM 14 N UNK 0 71.922 -64.902 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 71.751 -60.285 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 71.695 -58.747 0.000 0.00 0.00 O+0 HETATM 17 N UNK 0 73.112 -61.006 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 74.417 -60.187 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 73.056 -59.467 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 74.360 -58.648 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 75.778 -60.908 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 75.835 -62.447 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 77.082 -60.089 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 78.444 -60.809 0.000 0.00 0.00 C+0 HETATM 25 H UNK 0 77.139 -61.628 0.000 0.00 0.00 H+0 HETATM 26 C UNK 0 78.500 -62.348 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 79.861 -63.069 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 81.166 -62.250 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 79.918 -64.608 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 79.748 -59.991 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 79.691 -58.452 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 81.109 -60.711 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 82.414 -59.893 0.000 0.00 0.00 C+0 HETATM 34 H UNK 0 81.052 -59.172 0.000 0.00 0.00 H+0 HETATM 35 C UNK 0 82.357 -58.354 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 83.661 -57.535 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 83.605 -55.996 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 84.909 -55.177 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 86.270 -55.898 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 86.327 -57.437 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 85.022 -58.255 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 83.775 -60.613 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 83.831 -62.152 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 85.079 -59.794 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 86.440 -60.515 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 85.136 -61.333 0.000 0.00 0.00 H+0 HETATM 47 C UNK 0 86.497 -62.054 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 87.745 -59.696 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 87.688 -58.157 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 89.106 -60.416 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 90.410 -59.598 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 89.049 -58.877 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 90.353 -58.059 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 91.658 -57.240 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 91.601 -55.701 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 93.019 -57.961 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 91.771 -60.318 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 91.828 -61.857 0.000 0.00 0.00 O+0 HETATM 59 N UNK 0 93.076 -59.500 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 94.437 -60.220 0.000 0.00 0.00 C+0 HETATM 61 H UNK 0 93.132 -61.039 0.000 0.00 0.00 H+0 HETATM 62 C UNK 0 94.494 -61.759 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 95.855 -62.479 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 97.159 -61.661 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 95.911 -64.018 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 95.741 -59.401 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 95.685 -57.862 0.000 0.00 0.00 O+0 HETATM 68 N UNK 0 97.102 -60.122 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 98.407 -59.303 0.000 0.00 0.00 C+0 HETATM 70 H UNK 0 97.046 -58.583 0.000 0.00 0.00 H+0 HETATM 71 C UNK 0 98.350 -57.764 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 99.711 -58.485 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 99.655 -56.946 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 96.989 -57.044 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 99.768 -60.024 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 99.825 -61.562 0.000 0.00 0.00 O+0 HETATM 77 N UNK 0 101.072 -59.205 0.000 0.00 0.00 N+0 HETATM 78 C UNK 0 102.434 -59.925 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 101.129 -60.744 0.000 0.00 0.00 H+0 HETATM 80 C UNK 0 102.490 -61.464 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 103.851 -62.185 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 105.156 -61.366 0.000 0.00 0.00 O+0 HETATM 83 N UNK 0 103.908 -63.724 0.000 0.00 0.00 N+0 HETATM 84 C UNK 0 103.738 -59.107 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 103.681 -57.568 0.000 0.00 0.00 O+0 HETATM 86 N UNK 0 105.099 -59.827 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 106.403 -59.008 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 107.765 -59.729 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 107.821 -61.268 0.000 0.00 0.00 O+0 HETATM 90 N UNK 0 109.069 -58.910 0.000 0.00 0.00 N+0 HETATM 91 C UNK 0 110.430 -59.631 0.000 0.00 0.00 C+0 HETATM 92 H UNK 0 109.126 -60.449 0.000 0.00 0.00 H+0 HETATM 93 C UNK 0 110.487 -61.170 0.000 0.00 0.00 C+0 HETATM 94 H UNK 0 111.791 -60.351 0.000 0.00 0.00 H+0 HETATM 95 C UNK 0 111.848 -61.890 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 111.905 -63.429 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 109.182 -61.988 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 111.735 -58.812 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 111.678 -57.273 0.000 0.00 0.00 O+0 HETATM 100 N UNK 0 113.096 -59.532 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 114.400 -58.714 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 115.761 -59.434 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 115.818 -60.973 0.000 0.00 0.00 O+0 HETATM 104 N UNK 0 117.066 -58.616 0.000 0.00 0.00 N+0 HETATM 105 C UNK 0 118.427 -59.336 0.000 0.00 0.00 C+0 HETATM 106 H UNK 0 117.122 -60.154 0.000 0.00 0.00 H+0 HETATM 107 C UNK 0 118.484 -60.875 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 119.845 -61.595 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 119.731 -58.517 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 119.675 -56.978 0.000 0.00 0.00 O+0 HETATM 111 N UNK 0 121.092 -59.238 0.000 0.00 0.00 N+0 HETATM 112 C UNK 0 122.397 -58.419 0.000 0.00 0.00 C+0 HETATM 113 H UNK 0 121.036 -57.699 0.000 0.00 0.00 H+0 HETATM 114 C UNK 0 122.340 -56.880 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 123.644 -56.062 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 123.588 -54.523 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 122.227 -53.802 0.000 0.00 0.00 O+0 HETATM 118 N UNK 0 124.892 -53.704 0.000 0.00 0.00 N+0 HETATM 119 C UNK 0 123.758 -59.139 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 123.815 -60.678 0.000 0.00 0.00 O+0 HETATM 121 N UNK 0 125.062 -58.321 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 126.423 -59.041 0.000 0.00 0.00 C+0 HETATM 123 H UNK 0 125.119 -59.860 0.000 0.00 0.00 H+0 HETATM 124 C UNK 0 126.480 -60.580 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 127.841 -61.301 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 129.146 -60.482 0.000 0.00 0.00 O+0 HETATM 127 N UNK 0 127.898 -62.839 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 127.728 -58.223 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 129.089 -58.943 0.000 0.00 0.00 O+0 HETATM 130 N UNK 0 127.671 -56.684 0.000 0.00 0.00 N+0 HETATM 131 C UNK 0 128.883 -55.733 0.000 0.00 0.00 C+0 HETATM 132 H UNK 0 129.180 -57.244 0.000 0.00 0.00 H+0 HETATM 133 C UNK 0 128.353 -54.287 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 126.814 -54.344 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 126.393 -55.825 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 130.364 -56.155 0.000 0.00 0.00 C+0 HETATM 137 O UNK 0 131.470 -55.083 0.000 0.00 0.00 O+0 HETATM 138 N UNK 0 130.739 -57.648 0.000 0.00 0.00 N+0 HETATM 139 C UNK 0 132.221 -58.070 0.000 0.00 0.00 C+0 HETATM 140 H UNK 0 131.845 -56.576 0.000 0.00 0.00 H+0 HETATM 141 C UNK 0 133.326 -56.998 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 134.808 -57.420 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 135.337 -58.866 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 136.876 -58.809 0.000 0.00 0.00 N+0 HETATM 145 C UNK 0 136.019 -56.469 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 137.298 -57.328 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 138.680 -56.650 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 138.785 -55.114 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 137.507 -54.255 0.000 0.00 0.00 C+0 HETATM 150 Cl UNK 0 137.611 -52.719 0.000 0.00 0.00 Cl+0 HETATM 151 C UNK 0 136.124 -54.933 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 132.596 -59.564 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 131.490 -60.635 0.000 0.00 0.00 O+0 HETATM 154 N UNK 0 134.077 -59.985 0.000 0.00 0.00 N+0 HETATM 155 C UNK 0 134.453 -61.479 0.000 0.00 0.00 C+0 HETATM 156 H UNK 0 132.972 -61.057 0.000 0.00 0.00 H+0 HETATM 157 C UNK 0 133.347 -62.551 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 133.722 -64.044 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 132.617 -65.116 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 135.204 -64.466 0.000 0.00 0.00 O+0 HETATM 161 C UNK 0 135.934 -61.900 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 137.040 -60.828 0.000 0.00 0.00 O+0 HETATM 163 N UNK 0 136.309 -63.394 0.000 0.00 0.00 N+0 HETATM 164 C UNK 0 137.790 -63.815 0.000 0.00 0.00 C+0 HETATM 165 H UNK 0 137.415 -62.322 0.000 0.00 0.00 H+0 HETATM 166 C UNK 0 138.896 -62.744 0.000 0.00 0.00 C+0 HETATM 167 H UNK 0 139.272 -64.237 0.000 0.00 0.00 H+0 HETATM 168 O UNK 0 138.521 -61.250 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 140.377 -63.165 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 138.166 -65.309 0.000 0.00 0.00 C+0 HETATM 171 O UNK 0 137.060 -66.381 0.000 0.00 0.00 O+0 HETATM 172 N UNK 0 139.647 -65.731 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 140.022 -67.224 0.000 0.00 0.00 C+0 HETATM 174 H UNK 0 138.541 -66.803 0.000 0.00 0.00 H+0 HETATM 175 C UNK 0 138.917 -68.296 0.000 0.00 0.00 C+0 HETATM 176 C UNK 0 141.504 -67.646 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 142.609 -66.574 0.000 0.00 0.00 O+0 HETATM 178 N UNK 0 141.879 -69.139 0.000 0.00 0.00 N+0 HETATM 179 C UNK 0 143.360 -69.561 0.000 0.00 0.00 C+0 HETATM 180 H UNK 0 142.985 -68.067 0.000 0.00 0.00 H+0 HETATM 181 C UNK 0 144.466 -68.489 0.000 0.00 0.00 C+0 HETATM 182 C UNK 0 145.947 -68.911 0.000 0.00 0.00 C+0 HETATM 183 C UNK 0 146.477 -70.357 0.000 0.00 0.00 C+0 HETATM 184 N UNK 0 148.016 -70.300 0.000 0.00 0.00 N+0 HETATM 185 C UNK 0 147.159 -67.960 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 148.437 -68.819 0.000 0.00 0.00 C+0 HETATM 187 C UNK 0 149.820 -68.141 0.000 0.00 0.00 C+0 HETATM 188 C UNK 0 149.924 -66.605 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 148.646 -65.746 0.000 0.00 0.00 C+0 HETATM 190 Cl UNK 0 148.751 -64.210 0.000 0.00 0.00 Cl+0 HETATM 191 C UNK 0 147.263 -66.424 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 143.736 -71.054 0.000 0.00 0.00 C+0 HETATM 193 O UNK 0 142.630 -72.126 0.000 0.00 0.00 O+0 HETATM 194 N UNK 0 145.217 -71.476 0.000 0.00 0.00 N+0 HETATM 195 C UNK 0 145.592 -72.970 0.000 0.00 0.00 C+0 HETATM 196 H UNK 0 144.111 -72.548 0.000 0.00 0.00 H+0 HETATM 197 C UNK 0 144.487 -74.042 0.000 0.00 0.00 C+0 HETATM 198 C UNK 0 144.862 -75.535 0.000 0.00 0.00 C+0 HETATM 199 C UNK 0 146.343 -75.957 0.000 0.00 0.00 C+0 HETATM 200 C UNK 0 143.756 -76.607 0.000 0.00 0.00 C+0 HETATM 201 C UNK 0 147.073 -73.391 0.000 0.00 0.00 C+0 HETATM 202 O UNK 0 148.179 -72.319 0.000 0.00 0.00 O+0 HETATM 203 N UNK 0 147.449 -74.885 0.000 0.00 0.00 N+0 HETATM 204 C UNK 0 148.930 -75.306 0.000 0.00 0.00 C+0 HETATM 205 H UNK 0 147.824 -76.378 0.000 0.00 0.00 H+0 HETATM 206 C UNK 0 149.305 -76.800 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 150.787 -77.222 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 151.998 -76.271 0.000 0.00 0.00 C+0 HETATM 209 N UNK 0 153.277 -77.130 0.000 0.00 0.00 N+0 HETATM 210 C UNK 0 151.316 -78.668 0.000 0.00 0.00 C+0 HETATM 211 C UNK 0 152.855 -78.611 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 153.674 -79.915 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 152.953 -81.277 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 151.414 -81.333 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 150.596 -80.029 0.000 0.00 0.00 C+0 HETATM 216 C UNK 0 150.036 -74.235 0.000 0.00 0.00 C+0 HETATM 217 O UNK 0 149.660 -72.741 0.000 0.00 0.00 O+0 HETATM 218 N UNK 0 151.517 -74.656 0.000 0.00 0.00 N+0 HETATM 219 C UNK 0 152.623 -73.584 0.000 0.00 0.00 C+0 HETATM 220 H UNK 0 152.998 -75.078 0.000 0.00 0.00 H+0 HETATM 221 C UNK 0 154.104 -74.006 0.000 0.00 0.00 C+0 HETATM 222 C UNK 0 155.210 -72.934 0.000 0.00 0.00 C+0 HETATM 223 O UNK 0 154.834 -71.440 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 156.691 -73.356 0.000 0.00 0.00 O+0 HETATM 225 C UNK 0 152.247 -72.091 0.000 0.00 0.00 C+0 HETATM 226 O UNK 0 150.766 -71.669 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 153.353 -71.019 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 6 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 CONECT 6 2 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 11 15 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 CONECT 15 9 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 26 30 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 35 42 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 36 CONECT 42 33 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 57 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 CONECT 57 51 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 62 66 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 CONECT 66 60 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 71 75 CONECT 70 69 CONECT 71 69 72 73 74 CONECT 72 71 CONECT 73 71 CONECT 74 71 CONECT 75 69 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 80 84 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 78 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 CONECT 91 90 92 93 98 CONECT 92 91 CONECT 93 91 94 95 97 CONECT 94 93 CONECT 95 93 96 CONECT 96 95 CONECT 97 93 CONECT 98 91 99 100 CONECT 99 98 CONECT 100 98 101 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 CONECT 105 104 106 107 109 CONECT 106 105 CONECT 107 105 108 CONECT 108 107 CONECT 109 105 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 114 119 CONECT 113 112 CONECT 114 112 115 CONECT 115 114 116 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 112 120 121 CONECT 120 119 CONECT 121 119 122 CONECT 122 121 123 124 128 CONECT 123 122 CONECT 124 122 125 CONECT 125 124 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 122 129 130 CONECT 129 128 CONECT 130 128 131 135 CONECT 131 130 132 133 136 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 135 CONECT 135 134 130 CONECT 136 131 137 138 CONECT 137 136 CONECT 138 136 139 CONECT 139 138 140 141 152 CONECT 140 139 CONECT 141 139 142 CONECT 142 141 143 145 CONECT 143 142 144 CONECT 144 143 146 CONECT 145 142 146 151 CONECT 146 145 144 147 CONECT 147 146 148 CONECT 148 147 149 CONECT 149 148 150 151 CONECT 150 149 CONECT 151 149 145 CONECT 152 139 153 154 CONECT 153 152 CONECT 154 152 155 CONECT 155 154 156 157 161 CONECT 156 155 CONECT 157 155 158 CONECT 158 157 159 160 CONECT 159 158 CONECT 160 158 CONECT 161 155 162 163 CONECT 162 161 CONECT 163 161 164 CONECT 164 163 165 166 170 CONECT 165 164 CONECT 166 164 167 168 169 CONECT 167 166 CONECT 168 166 CONECT 169 166 CONECT 170 164 171 172 CONECT 171 170 CONECT 172 170 173 CONECT 173 172 174 175 176 CONECT 174 173 CONECT 175 173 CONECT 176 173 177 178 CONECT 177 176 CONECT 178 176 179 CONECT 179 178 180 181 192 CONECT 180 179 CONECT 181 179 182 CONECT 182 181 183 185 CONECT 183 182 184 CONECT 184 183 186 CONECT 185 182 186 191 CONECT 186 185 184 187 CONECT 187 186 188 CONECT 188 187 189 CONECT 189 188 190 191 CONECT 190 189 CONECT 191 189 185 CONECT 192 179 193 194 CONECT 193 192 CONECT 194 192 195 CONECT 195 194 196 197 201 CONECT 196 195 CONECT 197 195 198 CONECT 198 197 199 200 CONECT 199 198 CONECT 200 198 CONECT 201 195 202 203 CONECT 202 201 CONECT 203 201 204 CONECT 204 203 205 206 216 CONECT 205 204 CONECT 206 204 207 CONECT 207 206 208 210 CONECT 208 207 209 CONECT 209 208 211 CONECT 210 207 211 215 CONECT 211 210 209 212 CONECT 212 211 213 CONECT 213 212 214 CONECT 214 213 215 CONECT 215 214 210 CONECT 216 204 217 218 CONECT 217 216 CONECT 218 216 219 CONECT 219 218 220 221 225 CONECT 220 219 CONECT 221 219 222 CONECT 222 221 223 224 CONECT 223 222 CONECT 224 222 CONECT 225 219 226 227 CONECT 226 225 CONECT 227 225 MASTER 0 0 0 0 0 0 0 0 227 0 468 0 END SMILES for NP0350687 (ChlA(-7)-Cl2)[H][C@](C)(O)[C@]([H])(NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]([H])(CCC(N)=O)NC(=O)[C@]([H])(CO)NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(N)CO)[C@@]([H])(C)O)[C@@]([H])(C)CC)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)C(=O)N[C@@]([H])(CC(O)=O)C(O)=O INCHI for NP0350687 (ChlA(-7)-Cl2)InChI=1S/C125H170Cl2N32O42/c1-12-55(6)100(156-95(169)50-136-107(182)81(39-91(130)165)153-123(198)102(60(11)163)158-117(192)76(32-54(4)5)148-115(190)83(42-96(170)171)144-103(178)56(7)138-109(184)77(33-61-19-14-13-15-20-61)149-116(191)84(43-97(172)173)145-104(179)57(8)139-110(185)82(40-92(131)166)146-106(181)70(128)51-160)121(196)137-49-94(168)141-88(52-161)119(194)142-74(28-29-90(129)164)108(183)154-86(41-93(132)167)124(199)159-30-18-23-89(159)120(195)152-80(36-64-48-135-73-27-25-66(127)38-69(64)73)113(188)151-85(44-98(174)175)118(193)157-101(59(10)162)122(197)140-58(9)105(180)143-78(35-63-47-134-72-26-24-65(126)37-68(63)72)112(187)147-75(31-53(2)3)111(186)150-79(114(189)155-87(125(200)201)45-99(176)177)34-62-46-133-71-22-17-16-21-67(62)71/h13-17,19-22,24-27,37-38,46-48,53-60,70,74-89,100-102,133-135,160-163H,12,18,23,28-36,39-45,49-52,128H2,1-11H3,(H2,129,164)(H2,130,165)(H2,131,166)(H2,132,167)(H,136,182)(H,137,196)(H,138,184)(H,139,185)(H,140,197)(H,141,168)(H,142,194)(H,143,180)(H,144,178)(H,145,179)(H,146,181)(H,147,187)(H,148,190)(H,149,191)(H,150,186)(H,151,188)(H,152,195)(H,153,198)(H,154,183)(H,155,189)(H,156,169)(H,157,193)(H,158,192)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,200,201)/t55-,56-,57-,58-,59+,60+,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,100-,101-,102-/m0/s1 3D Structure for NP0350687 (ChlA(-7)-Cl2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C125H170Cl2N32O42 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2863.8200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2861.15274 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-(5-chloro-1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-3-(5-chloro-1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3S)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxybutanamido]-3-carbamoylpropanamido]acetamido}-3-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}-3-(5-chloro-1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-hydroxybutanamido]propanamido]-3-(5-chloro-1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](C)(O)[C@]([H])(NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC(N)=O)NC(=O)[C@]([H])(CCC(N)=O)NC(=O)[C@]([H])(CO)NC(=O)CNC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@]([H])(C)NC(=O)[C@]([H])(CC(N)=O)NC(=O)[C@@]([H])(N)CO)[C@@]([H])(C)O)[C@@]([H])(C)CC)C(=O)N[C@@]([H])(C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=C(Cl)C=C2)C(=O)N[C@@]([H])(CC(C)C)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)C(=O)N[C@@]([H])(CC(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C125H170Cl2N32O42/c1-12-55(6)100(156-95(169)50-136-107(182)81(39-91(130)165)153-123(198)102(60(11)163)158-117(192)76(32-54(4)5)148-115(190)83(42-96(170)171)144-103(178)56(7)138-109(184)77(33-61-19-14-13-15-20-61)149-116(191)84(43-97(172)173)145-104(179)57(8)139-110(185)82(40-92(131)166)146-106(181)70(128)51-160)121(196)137-49-94(168)141-88(52-161)119(194)142-74(28-29-90(129)164)108(183)154-86(41-93(132)167)124(199)159-30-18-23-89(159)120(195)152-80(36-64-48-135-73-27-25-66(127)38-69(64)73)113(188)151-85(44-98(174)175)118(193)157-101(59(10)162)122(197)140-58(9)105(180)143-78(35-63-47-134-72-26-24-65(126)37-68(63)72)112(187)147-75(31-53(2)3)111(186)150-79(114(189)155-87(125(200)201)45-99(176)177)34-62-46-133-71-22-17-16-21-67(62)71/h13-17,19-22,24-27,37-38,46-48,53-60,70,74-89,100-102,133-135,160-163H,12,18,23,28-36,39-45,49-52,128H2,1-11H3,(H2,129,164)(H2,130,165)(H2,131,166)(H2,132,167)(H,136,182)(H,137,196)(H,138,184)(H,139,185)(H,140,197)(H,141,168)(H,142,194)(H,143,180)(H,144,178)(H,145,179)(H,146,181)(H,147,187)(H,148,190)(H,149,191)(H,150,186)(H,151,188)(H,152,195)(H,153,198)(H,154,183)(H,155,189)(H,156,169)(H,157,193)(H,158,192)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,200,201)/t55-,56-,57-,58-,59+,60+,70-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,100-,101-,102-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PHAMHEDMJNAFKC-SSYMEFMNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
