Showing NP-Card for Piricyclamide 7005E4 (NP0011058)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:52:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Piricyclamide 7005E4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Piricyclamide 7005E4 is found in Microcystis. It was first documented in 2012 (PMID: 22952627). Based on a literature review very few articles have been published on Piricyclamide 7005E4. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011058 (Piricyclamide 7005E4)Mrv1652307012121363D 183187 0 0 0 0 999 V2000 3.3146 -7.2091 -2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -7.2594 -1.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1955 -8.7474 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -6.6398 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0476 -5.1822 -0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1769 -4.7342 -1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.9496 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -4.6821 -2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -5.4492 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4118 -5.9629 -0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0221 -7.0691 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -7.4190 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -7.7308 -2.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -4.4955 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -3.3349 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -3.1789 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -2.2732 -0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3829 -0.9035 0.4999 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3029 0.1615 -0.6391 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 0.4567 -2.3529 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 1.6928 -2.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0974 2.2563 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 1.7348 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.0218 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 1.0727 2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 3.2182 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1566 4.1459 2.7862 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8932 5.3555 3.3645 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9642 6.2702 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 7.4855 4.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 6.0040 4.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 3.9483 1.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 3.6041 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 4.5052 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 2.2160 0.7275 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3048 2.0888 -0.7223 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3756 3.0180 -1.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6389 2.6898 -2.6621 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7438 3.6592 -3.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9468 3.5039 -2.3324 N 0 0 1 0 0 0 0 0 0 0 0 0 6.0063 1.9581 1.6416 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 0.8669 2.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 1.0947 3.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -0.5800 2.0742 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2740 -0.7850 0.9531 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6362 -0.3304 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4636 -2.1489 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 -1.1522 1.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -1.4121 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -1.1740 0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 -1.9349 -0.4962 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4322 -1.4840 -1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 -3.3236 -0.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 -4.4613 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -5.0539 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 3.7114 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 4.2185 -1.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 4.5662 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 4.2047 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6672 5.2054 1.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8206 6.5906 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9589 7.1414 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 8.4677 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 9.2892 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 10.6258 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 8.7777 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 7.4422 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2155 3.8103 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 3.3389 -1.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6256 3.8639 -0.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 4.5196 -1.9061 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8236 4.4534 -1.4734 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8083 3.1420 -0.7423 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5640 3.3738 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2863 2.1993 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 2.3479 1.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 0.9505 1.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 -0.2231 0.1923 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2890 -0.6810 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9287 -1.2369 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0533 0.2471 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 -1.3350 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -0.9617 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9364 -2.6554 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -3.2969 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2970 -3.9835 -1.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0771 -5.0092 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 -4.7235 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0085 -5.7293 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 -7.0127 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 -7.3053 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 -6.3022 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.4866 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -1.7225 -2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -2.4462 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -6.2952 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -7.3680 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -8.1174 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -6.9051 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 -8.8776 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -9.3411 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -9.1539 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -7.2849 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -6.7606 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -4.9449 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -4.1683 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -6.4119 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -5.2094 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.3594 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -8.6209 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -4.7225 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 -2.1480 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.0728 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -0.4231 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 1.2386 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 2.4790 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 1.9515 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.9398 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 2.8807 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.6402 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 4.5487 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 5.0922 4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 5.9265 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 8.4151 4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 7.5338 5.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 4.7971 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 1.4728 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 2.3969 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 1.0472 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 2.9415 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 4.0846 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 1.6505 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 3.0164 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 4.7007 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 3.6176 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 4.2369 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9855 2.5390 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 2.7420 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 -1.1634 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -0.1651 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -0.4907 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8717 0.7102 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4620 -0.9656 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 -2.3862 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -1.4406 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -1.3116 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -0.4059 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -2.0464 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -1.8053 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -3.5076 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 5.5985 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 3.2653 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 5.1797 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 4.8889 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 6.5161 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 8.8456 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 11.3337 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 9.4519 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 7.1030 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 3.8825 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 5.5634 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4922 4.4447 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 5.2609 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 2.3761 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6961 2.9123 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 4.2501 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 0.7376 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -0.0271 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1538 -1.5350 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 -0.4454 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 -1.8872 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2221 -1.8970 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5072 -0.0990 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -3.3926 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -4.2280 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -3.2133 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -4.4106 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -3.7523 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9554 -5.5176 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 -7.8087 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -8.3283 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -6.5845 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -2.5546 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 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 24 25 2 0 0 0 0 24 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 26 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 22 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 59 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 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 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 78 82 1 0 0 0 0 82 83 2 0 0 0 0 82 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 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 85 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 54 5 1 0 0 0 0 67 61 1 0 0 0 0 74 70 1 0 0 0 0 92 87 1 0 0 0 0 95 17 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 2 99 1 6 0 0 0 3100 1 0 0 0 0 3101 1 0 0 0 0 3102 1 0 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 5105 1 1 0 0 0 6106 1 0 0 0 0 9107 1 1 0 0 0 10108 1 0 0 0 0 10109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 17112 1 6 0 0 0 18113 1 0 0 0 0 18114 1 0 0 0 0 21115 1 0 0 0 0 21116 1 0 0 0 0 22117 1 1 0 0 0 23118 1 0 0 0 0 26119 1 1 0 0 0 27120 1 0 0 0 0 27121 1 0 0 0 0 28122 1 0 0 0 0 28123 1 0 0 0 0 30124 1 0 0 0 0 30125 1 0 0 0 0 32126 1 0 0 0 0 35127 1 1 0 0 0 36128 1 0 0 0 0 36129 1 0 0 0 0 37130 1 0 0 0 0 37131 1 0 0 0 0 38132 1 0 0 0 0 38133 1 0 0 0 0 39134 1 0 0 0 0 39135 1 0 0 0 0 40136 1 0 0 0 0 40137 1 0 0 0 0 41138 1 0 0 0 0 44139 1 1 0 0 0 45140 1 6 0 0 0 46141 1 0 0 0 0 46142 1 0 0 0 0 46143 1 0 0 0 0 47144 1 0 0 0 0 48145 1 0 0 0 0 51146 1 6 0 0 0 52147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 53150 1 0 0 0 0 58151 1 0 0 0 0 59152 1 1 0 0 0 60153 1 0 0 0 0 60154 1 0 0 0 0 62155 1 0 0 0 0 63156 1 0 0 0 0 65157 1 0 0 0 0 66158 1 0 0 0 0 67159 1 0 0 0 0 71160 1 0 0 0 0 71161 1 0 0 0 0 72162 1 0 0 0 0 72163 1 0 0 0 0 73164 1 0 0 0 0 73165 1 0 0 0 0 74166 1 1 0 0 0 77167 1 0 0 0 0 78168 1 6 0 0 0 79169 1 6 0 0 0 80170 1 0 0 0 0 80171 1 0 0 0 0 80172 1 0 0 0 0 81173 1 0 0 0 0 84174 1 0 0 0 0 85175 1 1 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 88178 1 0 0 0 0 89179 1 0 0 0 0 90180 1 0 0 0 0 91181 1 0 0 0 0 92182 1 0 0 0 0 95183 1 0 0 0 0 M END 3D MOL for NP0011058 (Piricyclamide 7005E4)RDKit 3D 183187 0 0 0 0 0 0 0 0999 V2000 3.3146 -7.2091 -2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -7.2594 -1.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1955 -8.7474 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -6.6398 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -5.1822 -0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1769 -4.7342 -1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.9496 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -4.6821 -2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -5.4492 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4118 -5.9629 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -7.0691 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -7.4190 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -7.7308 -2.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -4.4955 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -3.3349 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -3.1789 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -2.2732 -0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3829 -0.9035 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 0.1615 -0.6391 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 0.4567 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-1.4841 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0771 -5.0092 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 -4.7235 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0085 -5.7293 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5301 -7.0127 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 -7.3053 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 -6.3022 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.4866 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -1.7225 -2.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -2.4462 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -6.2952 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 -7.3680 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -8.1174 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -6.9051 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 -8.8776 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -9.3411 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -9.1539 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -7.2849 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 -6.7606 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -4.9449 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 -4.1683 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2801 -6.4119 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -5.2094 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 -6.3594 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 -8.6209 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 -4.7225 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 -2.1480 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -1.0728 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -0.4231 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 1.2386 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 2.4790 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 1.9515 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 0.9398 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 2.8807 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.6402 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 4.5487 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 5.0922 4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 5.9265 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 8.4151 4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 7.5338 5.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6751 4.7971 0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 1.4728 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 2.3969 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 1.0472 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 2.9415 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 4.0846 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9311 1.6505 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 3.0164 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 4.7007 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9210 3.6176 -4.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1129 4.2369 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9855 2.5390 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 2.7420 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7890 -1.1634 2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -0.1651 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -0.4907 2.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8717 0.7102 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4620 -0.9656 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 -2.3862 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -1.4406 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3834 -1.3116 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -0.4059 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 -2.0464 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -1.8053 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -3.5076 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 5.5985 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 3.2653 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 5.1797 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 4.8889 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 6.5161 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 8.8456 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 11.3337 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 9.4519 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 7.1030 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 3.8825 -2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 5.5634 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4922 4.4447 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 5.2609 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5014 2.3761 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6961 2.9123 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9004 4.2501 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 0.7376 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -0.0271 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1538 -1.5350 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3631 -0.4454 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 -1.8872 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2221 -1.8970 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5072 -0.0990 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -3.3926 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -4.2280 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -3.2133 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -4.4106 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 -3.7523 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9554 -5.5176 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 -7.8087 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9820 -8.3283 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -6.5845 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 -2.5546 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 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 24 25 2 0 0 0 0 24 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 26 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 35 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 22 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 59 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 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 75 76 2 0 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 78 82 1 0 0 0 0 82 83 2 0 0 0 0 82 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 2 0 0 0 0 88 89 1 0 0 0 0 89 90 2 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 85 93 1 0 0 0 0 93 94 2 0 0 0 0 93 95 1 0 0 0 0 54 5 1 0 0 0 0 67 61 1 0 0 0 0 74 70 1 0 0 0 0 92 87 1 0 0 0 0 95 17 1 0 0 0 0 1 96 1 0 0 0 0 1 97 1 0 0 0 0 1 98 1 0 0 0 0 2 99 1 6 0 0 0 3100 1 0 0 0 0 3101 1 0 0 0 0 3102 1 0 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 5105 1 1 0 0 0 6106 1 0 0 0 0 9107 1 1 0 0 0 10108 1 0 0 0 0 10109 1 0 0 0 0 13110 1 0 0 0 0 14111 1 0 0 0 0 17112 1 6 0 0 0 18113 1 0 0 0 0 18114 1 0 0 0 0 21115 1 0 0 0 0 21116 1 0 0 0 0 22117 1 1 0 0 0 23118 1 0 0 0 0 26119 1 1 0 0 0 27120 1 0 0 0 0 27121 1 0 0 0 0 28122 1 0 0 0 0 28123 1 0 0 0 0 30124 1 0 0 0 0 30125 1 0 0 0 0 32126 1 0 0 0 0 35127 1 1 0 0 0 36128 1 0 0 0 0 36129 1 0 0 0 0 37130 1 0 0 0 0 37131 1 0 0 0 0 38132 1 0 0 0 0 38133 1 0 0 0 0 39134 1 0 0 0 0 39135 1 0 0 0 0 40136 1 0 0 0 0 40137 1 0 0 0 0 41138 1 0 0 0 0 44139 1 1 0 0 0 45140 1 6 0 0 0 46141 1 0 0 0 0 46142 1 0 0 0 0 46143 1 0 0 0 0 47144 1 0 0 0 0 48145 1 0 0 0 0 51146 1 6 0 0 0 52147 1 0 0 0 0 52148 1 0 0 0 0 52149 1 0 0 0 0 53150 1 0 0 0 0 58151 1 0 0 0 0 59152 1 1 0 0 0 60153 1 0 0 0 0 60154 1 0 0 0 0 62155 1 0 0 0 0 63156 1 0 0 0 0 65157 1 0 0 0 0 66158 1 0 0 0 0 67159 1 0 0 0 0 71160 1 0 0 0 0 71161 1 0 0 0 0 72162 1 0 0 0 0 72163 1 0 0 0 0 73164 1 0 0 0 0 73165 1 0 0 0 0 74166 1 1 0 0 0 77167 1 0 0 0 0 78168 1 6 0 0 0 79169 1 6 0 0 0 80170 1 0 0 0 0 80171 1 0 0 0 0 80172 1 0 0 0 0 81173 1 0 0 0 0 84174 1 0 0 0 0 85175 1 1 0 0 0 86176 1 0 0 0 0 86177 1 0 0 0 0 88178 1 0 0 0 0 89179 1 0 0 0 0 90180 1 0 0 0 0 91181 1 0 0 0 0 92182 1 0 0 0 0 95183 1 0 0 0 0 M END > <DATABASE_ID> NP0011058 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C61H88N14O18S2/c1-30(2)24-39-53(85)64-31(3)50(82)73-48(32(4)76)59(91)66-37(14-9-10-22-62)51(83)65-38(20-21-46(63)79)52(84)71-44-29-95-94-28-43(56(88)68-41(27-47(80)81)55(87)67-39)72-54(86)40(25-34-12-7-6-8-13-34)69-60(92)49(33(5)77)74-58(90)45-15-11-23-75(45)61(93)42(70-57(44)89)26-35-16-18-36(78)19-17-35/h6-8,12-13,16-19,30-33,37-45,48-49,76-78H,9-11,14-15,20-29,62H2,1-5H3,(H2,63,79)(H,64,85)(H,65,83)(H,66,91)(H,67,87)(H,68,88)(H,69,92)(H,70,89)(H,71,84)(H,72,86)(H,73,82)(H,74,90)(H,80,81)/t31-,32+,33+,37+,38-,39-,40-,41-,42-,43-,44+,45-,48-,49+/m0/s1 > <INCHI_KEY> XARKTZSFRNJZPJ-FREXBYPZSA-N > <FORMULA> C61H88N14O18S2 > <MOLECULAR_WEIGHT> 1369.58 > <EXACT_MASS> 1368.584244398 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 183 > <JCHEM_AVERAGE_POLARIZABILITY> 140.3773373004368 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-37-benzyl-19-(2-carbamoylethyl)-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecaazatricyclo[20.17.4.0^{27,31}]tritetracontan-4-yl]acetic acid > <ALOGPS_LOGP> -2.48 > <JCHEM_LOGP> -7.57664548770247 > <ALOGPS_LOGS> -3.78 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.418428323805745 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.658120752622228 > <JCHEM_PKA_STRONGEST_BASIC> 10.249426296297344 > <JCHEM_POLAR_SURFACE_AREA> 507.5099999999998 > <JCHEM_REFRACTIVITY> 341.9128000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.29e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-37-benzyl-19-(2-carbamoylethyl)-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecaazatricyclo[20.17.4.0^{27,31}]tritetracontan-4-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011058 (Piricyclamide 7005E4)RDKit 3D 183187 0 0 0 0 0 0 0 0999 V2000 3.3146 -7.2091 -2.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -7.2594 -1.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1955 -8.7474 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -6.6398 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -5.1822 -0.0292 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1769 -4.7342 -1.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 -4.9496 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -4.6821 -2.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -5.4492 -0.1105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4118 -5.9629 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 -7.0691 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 -7.4190 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 -7.7308 -2.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 -4.4955 0.9433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -3.3349 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -3.1789 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1202 -2.2732 -0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3829 -0.9035 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 0.1615 -0.6391 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 0.4567 -2.3529 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 1.6928 -2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 2.2563 -0.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1317 1.7348 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 2.0218 1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 1.0727 2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 3.2182 2.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1566 4.1459 2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 5.3555 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.2702 4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 7.4855 4.6535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 6.0040 4.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 3.9483 1.2144 N 0 0 0 0 0 0 0 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74166 1 1 77167 1 0 78168 1 6 79169 1 6 80170 1 0 80171 1 0 80172 1 0 81173 1 0 84174 1 0 85175 1 1 86176 1 0 86177 1 0 88178 1 0 89179 1 0 90180 1 0 91181 1 0 92182 1 0 95183 1 0 M END PDB for NP0011058 (Piricyclamide 7005E4)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.315 -7.209 -2.450 0.00 0.00 C+0 HETATM 2 C UNK 0 4.021 -7.259 -1.146 0.00 0.00 C+0 HETATM 3 C UNK 0 4.196 -8.747 -0.789 0.00 0.00 C+0 HETATM 4 C UNK 0 3.355 -6.640 0.022 0.00 0.00 C+0 HETATM 5 C UNK 0 3.048 -5.182 -0.029 0.00 0.00 C+0 HETATM 6 N UNK 0 2.177 -4.734 -1.053 0.00 0.00 N+0 HETATM 7 C UNK 0 0.796 -4.950 -1.156 0.00 0.00 C+0 HETATM 8 O UNK 0 0.264 -4.682 -2.292 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.130 -5.449 -0.111 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.412 -5.963 -0.776 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.022 -7.069 -1.685 0.00 0.00 C+0 HETATM 12 O UNK 0 0.167 -7.419 -1.753 0.00 0.00 O+0 HETATM 13 O UNK 0 -1.982 -7.731 -2.472 0.00 0.00 O+0 HETATM 14 N UNK 0 -0.400 -4.495 0.943 0.00 0.00 N+0 HETATM 15 C UNK 0 -1.198 -3.335 0.857 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.083 -3.179 1.755 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.120 -2.273 -0.162 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.383 -0.904 0.500 0.00 0.00 C+0 HETATM 19 S UNK 0 -2.303 0.162 -0.639 0.00 0.00 S+0 HETATM 20 S UNK 0 -1.079 0.457 -2.353 0.00 0.00 S+0 HETATM 21 C UNK 0 0.198 1.693 -2.043 0.00 0.00 C+0 HETATM 22 C UNK 0 0.097 2.256 -0.611 0.00 0.00 C+0 HETATM 23 N UNK 0 1.132 1.735 0.230 0.00 0.00 N+0 HETATM 24 C UNK 0 1.544 2.022 1.515 0.00 0.00 C+0 HETATM 25 O UNK 0 1.347 1.073 2.394 0.00 0.00 O+0 HETATM 26 C UNK 0 2.177 3.218 2.101 0.00 0.00 C+0 HETATM 27 C UNK 0 1.157 4.146 2.786 0.00 0.00 C+0 HETATM 28 C UNK 0 1.893 5.356 3.365 0.00 0.00 C+0 HETATM 29 C UNK 0 0.964 6.270 4.048 0.00 0.00 C+0 HETATM 30 N UNK 0 1.381 7.486 4.654 0.00 0.00 N+0 HETATM 31 O UNK 0 -0.283 6.004 4.127 0.00 0.00 O+0 HETATM 32 N UNK 0 3.057 3.948 1.214 0.00 0.00 N+0 HETATM 33 C UNK 0 4.403 3.604 0.943 0.00 0.00 C+0 HETATM 34 O UNK 0 5.276 4.505 0.868 0.00 0.00 O+0 HETATM 35 C UNK 0 4.908 2.216 0.728 0.00 0.00 C+0 HETATM 36 C UNK 0 5.305 2.089 -0.722 0.00 0.00 C+0 HETATM 37 C UNK 0 6.376 3.018 -1.179 0.00 0.00 C+0 HETATM 38 C UNK 0 6.639 2.690 -2.662 0.00 0.00 C+0 HETATM 39 C UNK 0 7.744 3.659 -3.098 0.00 0.00 C+0 HETATM 40 N UNK 0 8.947 3.504 -2.332 0.00 0.00 N+0 HETATM 41 N UNK 0 6.006 1.958 1.642 0.00 0.00 N+0 HETATM 42 C UNK 0 6.223 0.867 2.470 0.00 0.00 C+0 HETATM 43 O UNK 0 6.385 1.095 3.723 0.00 0.00 O+0 HETATM 44 C UNK 0 6.296 -0.580 2.074 0.00 0.00 C+0 HETATM 45 C UNK 0 7.274 -0.785 0.953 0.00 0.00 C+0 HETATM 46 C UNK 0 8.636 -0.330 1.556 0.00 0.00 C+0 HETATM 47 O UNK 0 7.464 -2.149 0.743 0.00 0.00 O+0 HETATM 48 N UNK 0 4.995 -1.152 1.927 0.00 0.00 N+0 HETATM 49 C UNK 0 4.171 -1.412 0.847 0.00 0.00 C+0 HETATM 50 O UNK 0 2.906 -1.174 0.990 0.00 0.00 O+0 HETATM 51 C UNK 0 4.493 -1.935 -0.496 0.00 0.00 C+0 HETATM 52 C UNK 0 3.432 -1.484 -1.519 0.00 0.00 C+0 HETATM 53 N UNK 0 4.811 -3.324 -0.590 0.00 0.00 N+0 HETATM 54 C UNK 0 4.348 -4.461 0.038 0.00 0.00 C+0 HETATM 55 O UNK 0 5.168 -5.054 0.850 0.00 0.00 O+0 HETATM 56 C UNK 0 0.059 3.711 -0.775 0.00 0.00 C+0 HETATM 57 O UNK 0 1.077 4.218 -1.362 0.00 0.00 O+0 HETATM 58 N UNK 0 -0.952 4.566 -0.362 0.00 0.00 N+0 HETATM 59 C UNK 0 -2.244 4.205 0.223 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.667 5.205 1.223 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.821 6.591 0.786 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.959 7.141 0.249 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.039 8.468 -0.127 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.964 9.289 0.029 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.084 10.626 -0.362 0.00 0.00 O+0 HETATM 66 C UNK 0 -1.812 8.778 0.560 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.733 7.442 0.938 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.216 3.810 -0.800 0.00 0.00 C+0 HETATM 69 O UNK 0 -2.664 3.339 -1.882 0.00 0.00 O+0 HETATM 70 N UNK 0 -4.626 3.864 -0.793 0.00 0.00 N+0 HETATM 71 C UNK 0 -5.378 4.520 -1.906 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.824 4.453 -1.473 0.00 0.00 C+0 HETATM 73 C UNK 0 -6.808 3.142 -0.742 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.564 3.374 0.131 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.286 2.199 0.963 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.294 2.348 1.773 0.00 0.00 O+0 HETATM 77 N UNK 0 -5.899 0.951 1.048 0.00 0.00 N+0 HETATM 78 C UNK 0 -5.848 -0.223 0.192 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.289 -0.681 -0.103 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.929 -1.237 1.150 0.00 0.00 C+0 HETATM 81 O UNK 0 -8.053 0.247 -0.737 0.00 0.00 O+0 HETATM 82 C UNK 0 -5.128 -1.335 0.912 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.626 -0.962 2.049 0.00 0.00 O+0 HETATM 84 N UNK 0 -4.936 -2.655 0.543 0.00 0.00 N+0 HETATM 85 C UNK 0 -4.275 -3.297 -0.551 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.297 -3.983 -1.484 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.077 -5.009 -0.811 0.00 0.00 C+0 HETATM 88 C UNK 0 -7.282 -4.723 -0.226 0.00 0.00 C+0 HETATM 89 C UNK 0 -8.008 -5.729 0.425 0.00 0.00 C+0 HETATM 90 C UNK 0 -7.530 -7.013 0.487 0.00 0.00 C+0 HETATM 91 C UNK 0 -6.330 -7.305 -0.095 0.00 0.00 C+0 HETATM 92 C UNK 0 -5.612 -6.302 -0.740 0.00 0.00 C+0 HETATM 93 C UNK 0 -3.366 -2.487 -1.370 0.00 0.00 C+0 HETATM 94 O UNK 0 -3.925 -1.722 -2.242 0.00 0.00 O+0 HETATM 95 N UNK 0 -1.955 -2.446 -1.318 0.00 0.00 N+0 HETATM 96 H UNK 0 2.814 -6.295 -2.733 0.00 0.00 H+0 HETATM 97 H UNK 0 4.116 -7.368 -3.240 0.00 0.00 H+0 HETATM 98 H UNK 0 2.680 -8.117 -2.541 0.00 0.00 H+0 HETATM 99 H UNK 0 5.086 -6.905 -1.222 0.00 0.00 H+0 HETATM 100 H UNK 0 4.383 -8.878 0.287 0.00 0.00 H+0 HETATM 101 H UNK 0 3.323 -9.341 -1.116 0.00 0.00 H+0 HETATM 102 H UNK 0 5.075 -9.154 -1.347 0.00 0.00 H+0 HETATM 103 H UNK 0 2.501 -7.285 0.303 0.00 0.00 H+0 HETATM 104 H UNK 0 4.076 -6.761 0.887 0.00 0.00 H+0 HETATM 105 H UNK 0 2.542 -4.945 0.957 0.00 0.00 H+0 HETATM 106 H UNK 0 2.642 -4.168 -1.826 0.00 0.00 H+0 HETATM 107 H UNK 0 0.280 -6.412 0.346 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.903 -5.209 -1.395 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.067 -6.359 0.029 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.330 -8.621 -2.159 0.00 0.00 H+0 HETATM 111 H UNK 0 0.072 -4.723 1.883 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.050 -2.148 -0.531 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.013 -1.073 1.391 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.473 -0.423 0.845 0.00 0.00 H+0 HETATM 115 H UNK 0 1.191 1.239 -2.128 0.00 0.00 H+0 HETATM 116 H UNK 0 0.091 2.479 -2.792 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.929 1.952 -0.298 0.00 0.00 H+0 HETATM 118 H UNK 0 1.692 0.940 -0.253 0.00 0.00 H+0 HETATM 119 H UNK 0 2.776 2.881 3.021 0.00 0.00 H+0 HETATM 120 H UNK 0 0.645 3.640 3.597 0.00 0.00 H+0 HETATM 121 H UNK 0 0.531 4.549 1.978 0.00 0.00 H+0 HETATM 122 H UNK 0 2.733 5.092 4.003 0.00 0.00 H+0 HETATM 123 H UNK 0 2.263 5.926 2.461 0.00 0.00 H+0 HETATM 124 H UNK 0 1.321 8.415 4.176 0.00 0.00 H+0 HETATM 125 H UNK 0 1.782 7.534 5.639 0.00 0.00 H+0 HETATM 126 H UNK 0 2.675 4.797 0.747 0.00 0.00 H+0 HETATM 127 H UNK 0 4.085 1.473 0.861 0.00 0.00 H+0 HETATM 128 H UNK 0 4.370 2.397 -1.294 0.00 0.00 H+0 HETATM 129 H UNK 0 5.471 1.047 -1.050 0.00 0.00 H+0 HETATM 130 H UNK 0 7.335 2.942 -0.671 0.00 0.00 H+0 HETATM 131 H UNK 0 5.996 4.085 -1.243 0.00 0.00 H+0 HETATM 132 H UNK 0 6.931 1.651 -2.810 0.00 0.00 H+0 HETATM 133 H UNK 0 5.738 3.016 -3.209 0.00 0.00 H+0 HETATM 134 H UNK 0 7.356 4.701 -2.904 0.00 0.00 H+0 HETATM 135 H UNK 0 7.921 3.618 -4.192 0.00 0.00 H+0 HETATM 136 H UNK 0 9.113 4.237 -1.619 0.00 0.00 H+0 HETATM 137 H UNK 0 8.986 2.539 -1.952 0.00 0.00 H+0 HETATM 138 H UNK 0 6.733 2.742 1.667 0.00 0.00 H+0 HETATM 139 H UNK 0 6.789 -1.163 2.931 0.00 0.00 H+0 HETATM 140 H UNK 0 7.165 -0.165 0.079 0.00 0.00 H+0 HETATM 141 H UNK 0 8.648 -0.491 2.642 0.00 0.00 H+0 HETATM 142 H UNK 0 8.872 0.710 1.250 0.00 0.00 H+0 HETATM 143 H UNK 0 9.462 -0.966 1.149 0.00 0.00 H+0 HETATM 144 H UNK 0 8.418 -2.386 0.620 0.00 0.00 H+0 HETATM 145 H UNK 0 4.561 -1.441 2.882 0.00 0.00 H+0 HETATM 146 H UNK 0 5.383 -1.312 -0.828 0.00 0.00 H+0 HETATM 147 H UNK 0 3.502 -0.406 -1.690 0.00 0.00 H+0 HETATM 148 H UNK 0 3.614 -2.046 -2.437 0.00 0.00 H+0 HETATM 149 H UNK 0 2.443 -1.805 -1.111 0.00 0.00 H+0 HETATM 150 H UNK 0 5.604 -3.508 -1.319 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.808 5.598 -0.472 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.991 3.265 0.807 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.967 5.180 2.087 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.653 4.889 1.666 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.815 6.516 0.119 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.966 8.846 -0.548 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.404 11.334 0.302 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.967 9.452 0.675 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.799 7.103 1.353 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.289 3.882 -2.821 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.149 5.563 -2.056 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.492 4.445 -2.359 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.046 5.261 -0.757 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.501 2.376 -1.487 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.696 2.912 -0.168 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.900 4.250 0.784 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.528 0.738 1.909 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.419 -0.027 -0.803 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.154 -1.535 -0.802 0.00 0.00 H+0 HETATM 170 H UNK 0 -8.363 -0.445 1.790 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.789 -1.887 0.842 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.222 -1.897 1.675 0.00 0.00 H+0 HETATM 173 H UNK 0 -8.507 -0.099 -1.553 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.364 -3.393 1.226 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.705 -4.228 -0.164 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.914 -3.213 -1.983 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.654 -4.411 -2.309 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.731 -3.752 -0.229 0.00 0.00 H+0 HETATM 179 H UNK 0 -8.955 -5.518 0.890 0.00 0.00 H+0 HETATM 180 H UNK 0 -8.095 -7.809 0.998 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.982 -8.328 -0.029 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.658 -6.585 -1.190 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.469 -2.555 -2.274 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 4 99 CONECT 3 2 100 101 102 CONECT 4 2 5 103 104 CONECT 5 4 6 54 105 CONECT 6 5 7 106 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 107 CONECT 10 9 11 108 109 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 110 CONECT 14 9 15 111 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 95 112 CONECT 18 17 19 113 114 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 115 116 CONECT 22 21 23 56 117 CONECT 23 22 24 118 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 32 119 CONECT 27 26 28 120 121 CONECT 28 27 29 122 123 CONECT 29 28 30 31 CONECT 30 29 124 125 CONECT 31 29 CONECT 32 26 33 126 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 41 127 CONECT 36 35 37 128 129 CONECT 37 36 38 130 131 CONECT 38 37 39 132 133 CONECT 39 38 40 134 135 CONECT 40 39 136 137 CONECT 41 35 42 138 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 48 139 CONECT 45 44 46 47 140 CONECT 46 45 141 142 143 CONECT 47 45 144 CONECT 48 44 49 145 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 146 CONECT 52 51 147 148 149 CONECT 53 51 54 150 CONECT 54 53 55 5 CONECT 55 54 CONECT 56 22 57 58 CONECT 57 56 CONECT 58 56 59 151 CONECT 59 58 60 68 152 CONECT 60 59 61 153 154 CONECT 61 60 62 67 CONECT 62 61 63 155 CONECT 63 62 64 156 CONECT 64 63 65 66 CONECT 65 64 157 CONECT 66 64 67 158 CONECT 67 66 61 159 CONECT 68 59 69 70 CONECT 69 68 CONECT 70 68 71 74 CONECT 71 70 72 160 161 CONECT 72 71 73 162 163 CONECT 73 72 74 164 165 CONECT 74 73 75 70 166 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 167 CONECT 78 77 79 82 168 CONECT 79 78 80 81 169 CONECT 80 79 170 171 172 CONECT 81 79 173 CONECT 82 78 83 84 CONECT 83 82 CONECT 84 82 85 174 CONECT 85 84 86 93 175 CONECT 86 85 87 176 177 CONECT 87 86 88 92 CONECT 88 87 89 178 CONECT 89 88 90 179 CONECT 90 89 91 180 CONECT 91 90 92 181 CONECT 92 91 87 182 CONECT 93 85 94 95 CONECT 94 93 CONECT 95 93 17 183 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 3 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 9 CONECT 108 10 CONECT 109 10 CONECT 110 13 CONECT 111 14 CONECT 112 17 CONECT 113 18 CONECT 114 18 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 26 CONECT 120 27 CONECT 121 27 CONECT 122 28 CONECT 123 28 CONECT 124 30 CONECT 125 30 CONECT 126 32 CONECT 127 35 CONECT 128 36 CONECT 129 36 CONECT 130 37 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 39 CONECT 135 39 CONECT 136 40 CONECT 137 40 CONECT 138 41 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 46 CONECT 144 47 CONECT 145 48 CONECT 146 51 CONECT 147 52 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 58 CONECT 152 59 CONECT 153 60 CONECT 154 60 CONECT 155 62 CONECT 156 63 CONECT 157 65 CONECT 158 66 CONECT 159 67 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 72 CONECT 164 73 CONECT 165 73 CONECT 166 74 CONECT 167 77 CONECT 168 78 CONECT 169 79 CONECT 170 80 CONECT 171 80 CONECT 172 80 CONECT 173 81 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 86 CONECT 178 88 CONECT 179 89 CONECT 180 90 CONECT 181 91 CONECT 182 92 CONECT 183 95 MASTER 0 0 0 0 0 0 0 0 183 0 374 0 END SMILES for NP0011058 (Piricyclamide 7005E4)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0011058 (Piricyclamide 7005E4)InChI=1S/C61H88N14O18S2/c1-30(2)24-39-53(85)64-31(3)50(82)73-48(32(4)76)59(91)66-37(14-9-10-22-62)51(83)65-38(20-21-46(63)79)52(84)71-44-29-95-94-28-43(56(88)68-41(27-47(80)81)55(87)67-39)72-54(86)40(25-34-12-7-6-8-13-34)69-60(92)49(33(5)77)74-58(90)45-15-11-23-75(45)61(93)42(70-57(44)89)26-35-16-18-36(78)19-17-35/h6-8,12-13,16-19,30-33,37-45,48-49,76-78H,9-11,14-15,20-29,62H2,1-5H3,(H2,63,79)(H,64,85)(H,65,83)(H,66,91)(H,67,87)(H,68,88)(H,69,92)(H,70,89)(H,71,84)(H,72,86)(H,73,82)(H,74,90)(H,80,81)/t31-,32+,33+,37+,38-,39-,40-,41-,42-,43-,44+,45-,48-,49+/m0/s1 3D Structure for NP0011058 (Piricyclamide 7005E4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C61H88N14O18S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1369.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1368.58424 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-37-benzyl-19-(2-carbamoylethyl)-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecaazatricyclo[20.17.4.0^{27,31}]tritetracontan-4-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1R,4S,7S,10S,13S,16R,19S,22S,25S,31S,34R,37S)-16-(4-aminobutyl)-37-benzyl-19-(2-carbamoylethyl)-13,34-bis[(1R)-1-hydroxyethyl]-25-[(4-hydroxyphenyl)methyl]-10-methyl-7-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,32,35,38-dodecaoxo-41,42-dithia-3,6,9,12,15,18,21,24,27,33,36,39-dodecaazatricyclo[20.17.4.0^{27,31}]tritetracontan-4-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]2CSSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H88N14O18S2/c1-30(2)24-39-53(85)64-31(3)50(82)73-48(32(4)76)59(91)66-37(14-9-10-22-62)51(83)65-38(20-21-46(63)79)52(84)71-44-29-95-94-28-43(56(88)68-41(27-47(80)81)55(87)67-39)72-54(86)40(25-34-12-7-6-8-13-34)69-60(92)49(33(5)77)74-58(90)45-15-11-23-75(45)61(93)42(70-57(44)89)26-35-16-18-36(78)19-17-35/h6-8,12-13,16-19,30-33,37-45,48-49,76-78H,9-11,14-15,20-29,62H2,1-5H3,(H2,63,79)(H,64,85)(H,65,83)(H,66,91)(H,67,87)(H,68,88)(H,69,92)(H,70,89)(H,71,84)(H,72,86)(H,73,82)(H,74,90)(H,80,81)/t31-,32+,33+,37+,38-,39-,40-,41-,42-,43-,44+,45-,48-,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XARKTZSFRNJZPJ-FREXBYPZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA028869 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684884 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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