Showing NP-Card for Piricyclamide ILGEGEGWNYNP (NP0011061)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 20:52:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:07:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0011061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Piricyclamide ILGEGEGWNYNP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Piricyclamide ILGEGEGWNYNP is found in Microcystis. It was first documented in 2012 (PMID: 22952627). Based on a literature review very few articles have been published on 3-[(3S,6S,12S,18S,24S,27S,30S,33S,38aS)-3-[(2S)-butan-2-yl]-18-(2-carboxyethyl)-1,4,7,10,13,16,19,22,25,28,31-undecahydroxy-27,33-bis[(C-hydroxycarbonimidoyl)methyl]-30-[(4-hydroxyphenyl)methyl]-24-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-34-oxo-3H,6H,9H,12H,15H,18H,21H,24H,27H,30H,33H,34H,36H,37H,38H,38aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-12-yl]propanoic acid (PMID: 34383398) (PMID: 34383397) (PMID: 34383396) (PMID: 34384147) (PMID: 34384146) (PMID: 34384145). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0011061 (Piricyclamide ILGEGEGWNYNP)Mrv1652307012121363D 178182 0 0 0 0 999 V2000 -5.0149 -1.7464 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -3.0962 -2.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8763 -3.1181 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2919 -2.6744 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -2.1986 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9738 -2.4356 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -3.4493 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -3.0799 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8674 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8168 -5.3947 0.9687 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6457 -6.9034 0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7237 -6.9991 -0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0213 -5.6866 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -5.3438 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -5.5522 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -4.7948 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 -4.7811 2.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7365 -6.1535 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -7.3325 1.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -6.2846 3.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -3.6189 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.4407 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.5704 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.1483 -0.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3393 -4.9104 0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8027 -5.9444 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -7.2359 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -8.2009 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -7.9040 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -8.8343 3.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -6.6092 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -5.6776 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -3.2676 -1.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -3.1157 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.4999 -3.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -2.5861 -1.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3122 -3.6833 -1.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6049 -3.2026 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9483 -3.2596 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4508 -2.7246 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 -1.8601 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 -0.5263 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.2940 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 0.6893 -0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9961 0.5616 -0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6569 1.7844 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9482 2.0833 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5119 3.2987 -2.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6052 3.8125 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1058 5.0003 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1068 5.3120 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5816 4.3824 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 3.1954 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0758 2.8759 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 1.8314 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 3.0394 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 4.1611 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 3.0165 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1785 3.0217 -0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 4.0630 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 3.8699 1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 5.4392 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4661 6.3227 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1331 7.6818 -0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1926 8.4943 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 8.5030 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 9.2786 0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 6.0256 0.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 5.7445 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 5.4620 2.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 5.7333 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9115 6.8478 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 6.7563 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 7.6879 1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 5.6590 0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9668 5.7831 -0.6662 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8371 6.9782 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2582 8.2919 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 8.6379 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 9.3860 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 5.6018 1.7698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 4.6371 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0506 5.0880 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8378 3.1943 1.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7770 2.4526 2.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 1.0172 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 0.3868 3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 0.2463 1.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8192 0.3693 0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1650 -0.1088 0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7566 0.5779 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1591 0.1028 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -1.1366 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -2.2010 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 -3.2772 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -1.7888 -4.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 -1.5015 -4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -0.9063 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -3.7630 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -3.4624 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -4.1579 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 -3.5110 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 -1.7944 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8991 -2.5064 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -1.1495 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.6826 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -5.2225 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -5.0815 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 -5.1366 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -7.4183 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -7.3084 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -6.8667 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -7.8565 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -5.6174 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -4.0551 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -4.4483 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -7.4582 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -8.2181 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -2.7206 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -4.9684 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -4.3112 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -5.5055 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -7.5079 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -9.2141 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -9.3864 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -6.3684 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -4.6731 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -2.6298 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 -1.8538 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 -4.5509 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 -3.9770 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 -4.0045 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5676 -2.5159 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -2.4384 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 0.8295 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -0.2951 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 0.3303 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 1.4606 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 3.8062 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5303 5.7608 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4882 6.2321 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5565 4.5754 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 2.4806 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 1.7496 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 3.8110 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 2.0668 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 2.0945 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 5.4239 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 5.9289 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 6.4615 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 8.2619 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 7.5173 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 8.8937 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 6.6848 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 5.8519 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 4.7777 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 7.7618 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 4.6674 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 4.8339 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 5.8732 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 6.8454 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 7.0130 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 9.8437 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 6.3079 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 2.8216 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 2.9779 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 2.9791 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 0.6133 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8820 1.4862 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 -0.0705 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1906 -1.2301 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8483 0.8519 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7738 -0.0548 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2988 1.5457 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6960 -0.3168 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2889 1.1966 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1067 -0.3989 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 -1.3698 2.5552 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 3 4 1 0 0 0 0 3 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 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 38 40 2 0 0 0 0 36 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 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 44 55 1 0 0 0 0 55 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 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 62 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 75 81 1 0 0 0 0 81 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 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 88 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 5 1 0 0 0 0 13 9 1 0 0 0 0 32 26 1 0 0 0 0 54 46 1 0 0 0 0 54 49 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 0 0 0 0 2100 1 0 0 0 0 3101 1 1 0 0 0 4102 1 0 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 5105 1 6 0 0 0 6106 1 0 0 0 0 9107 1 6 0 0 0 10108 1 0 0 0 0 10109 1 0 0 0 0 11110 1 0 0 0 0 11111 1 0 0 0 0 12112 1 0 0 0 0 12113 1 0 0 0 0 16114 1 1 0 0 0 17115 1 0 0 0 0 17116 1 0 0 0 0 19117 1 0 0 0 0 19118 1 0 0 0 0 21119 1 0 0 0 0 24120 1 6 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 27123 1 0 0 0 0 28124 1 0 0 0 0 30125 1 0 0 0 0 31126 1 0 0 0 0 32127 1 0 0 0 0 33128 1 0 0 0 0 36129 1 6 0 0 0 37130 1 0 0 0 0 37131 1 0 0 0 0 39132 1 0 0 0 0 39133 1 0 0 0 0 41134 1 0 0 0 0 44135 1 6 0 0 0 45136 1 0 0 0 0 45137 1 0 0 0 0 47138 1 0 0 0 0 48139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 53143 1 0 0 0 0 55144 1 0 0 0 0 58145 1 0 0 0 0 58146 1 0 0 0 0 59147 1 0 0 0 0 62148 1 6 0 0 0 63149 1 0 0 0 0 63150 1 0 0 0 0 64151 1 0 0 0 0 64152 1 0 0 0 0 67153 1 0 0 0 0 68154 1 0 0 0 0 71155 1 0 0 0 0 71156 1 0 0 0 0 72157 1 0 0 0 0 75158 1 6 0 0 0 76159 1 0 0 0 0 76160 1 0 0 0 0 77161 1 0 0 0 0 77162 1 0 0 0 0 80163 1 0 0 0 0 81164 1 0 0 0 0 84165 1 0 0 0 0 84166 1 0 0 0 0 85167 1 0 0 0 0 88168 1 6 0 0 0 89169 1 0 0 0 0 89170 1 0 0 0 0 90171 1 1 0 0 0 91172 1 0 0 0 0 91173 1 0 0 0 0 91174 1 0 0 0 0 92175 1 0 0 0 0 92176 1 0 0 0 0 92177 1 0 0 0 0 93178 1 0 0 0 0 M END 3D MOL for NP0011061 (Piricyclamide ILGEGEGWNYNP)RDKit 3D 178182 0 0 0 0 0 0 0 0999 V2000 -5.0149 -1.7464 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -3.0962 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 -3.1181 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2919 -2.6744 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -2.1986 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9738 -2.4356 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -3.4493 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -3.0799 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8674 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8168 -5.3947 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -6.9034 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -6.9991 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -5.6866 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -5.3438 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -5.5522 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -4.7948 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 -4.7811 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -6.1535 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -7.3325 1.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -6.2846 3.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -3.6189 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.4407 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.5704 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.1483 -0.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3393 -4.9104 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -5.9444 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -7.2359 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -8.2009 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -7.9040 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -8.8343 3.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -6.6092 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -5.6776 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -3.2676 -1.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -3.1157 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.4999 -3.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -2.5861 -1.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3122 -3.6833 -1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6049 -3.2026 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9483 -3.2596 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4508 -2.7246 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 -1.8601 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 -0.5263 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.2940 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 0.6893 -0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9961 0.5616 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6569 1.7844 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9482 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0 77161 1 0 77162 1 0 80163 1 0 81164 1 0 84165 1 0 84166 1 0 85167 1 0 88168 1 6 89169 1 0 89170 1 0 90171 1 1 91172 1 0 91173 1 0 91174 1 0 92175 1 0 92176 1 0 92177 1 0 93178 1 0 M END 3D SDF for NP0011061 (Piricyclamide ILGEGEGWNYNP)Mrv1652307012121363D 178182 0 0 0 0 999 V2000 -5.0149 -1.7464 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -3.0962 -2.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8763 -3.1181 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2919 -2.6744 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -2.1986 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9738 -2.4356 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -3.4493 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -3.0799 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8674 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8168 -5.3947 0.9687 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6457 -6.9034 0.6945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7237 -6.9991 -0.5002 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0213 -5.6866 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -5.3438 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -5.5522 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -4.7948 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 -4.7811 2.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7365 -6.1535 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -7.3325 1.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -6.2846 3.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -3.6189 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.4407 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.5704 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.1483 -0.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3393 -4.9104 0.0764 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8027 -5.9444 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -7.2359 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -8.2009 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -7.9040 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -8.8343 3.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -6.6092 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -5.6776 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -3.2676 -1.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 -3.1157 -2.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 -3.4999 -3.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -2.5861 -1.7344 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3122 -3.6833 -1.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6049 -3.2026 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9483 -3.2596 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4508 -2.7246 -1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 -1.8601 -0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 -0.5263 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.2940 0.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 0.6893 -0.8019 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9961 0.5616 -0.9867 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6569 1.7844 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9482 2.0833 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5119 3.2987 -2.8475 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6052 3.8125 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1058 5.0003 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1068 5.3120 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5816 4.3824 1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0827 3.1954 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0758 2.8759 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 1.8314 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 3.0394 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 4.1611 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 3.0165 -1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1785 3.0217 -0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 4.0630 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 3.8699 1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 5.4392 -0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4661 6.3227 -0.2868 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1331 7.6818 -0.8157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1926 8.4943 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 8.5030 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 9.2786 0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 6.0256 0.7938 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 5.7445 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 5.4620 2.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 5.7333 -0.2011 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9115 6.8478 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 6.7563 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 7.6879 1.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 5.6590 0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9668 5.7831 -0.6662 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8371 6.9782 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2582 8.2919 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 8.6379 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 9.3860 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 5.6018 1.7698 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 4.6371 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0506 5.0880 2.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8378 3.1943 1.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7770 2.4526 2.4425 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 1.0172 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2441 0.3868 3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 0.2463 1.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8192 0.3693 0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1650 -0.1088 0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7566 0.5779 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1591 0.1028 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -1.1366 1.5195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2180 -2.2010 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 -3.2772 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -1.7888 -4.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9053 -1.5015 -4.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -0.9063 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -3.7630 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -3.4624 -2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -4.1579 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7124 -3.5110 -2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 -1.7944 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8991 -2.5064 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -1.1495 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.6826 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9133 -5.2225 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -5.0815 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 -5.1366 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -7.4183 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 -7.3084 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -6.8667 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -7.8565 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -5.6174 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 -4.0551 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -4.4483 2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2385 -7.4582 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -8.2181 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 -2.7206 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -4.9684 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -4.3112 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -5.5055 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -7.5079 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 -9.2141 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -9.3864 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -6.3684 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -4.6731 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9376 -2.6298 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 -1.8538 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 -4.5509 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 -3.9770 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 -4.0045 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5676 -2.5159 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -2.4384 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 0.8295 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2745 -0.2951 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4975 0.3303 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 1.4606 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8440 3.8062 -3.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5303 5.7608 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4882 6.2321 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5565 4.5754 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6913 2.4806 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 1.7496 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 3.8110 -2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 2.0668 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 2.0945 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 5.4239 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 5.9289 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 6.4615 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 8.2619 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 7.5173 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 8.8937 1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 6.6848 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 5.8519 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 4.7777 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 7.7618 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 4.6674 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 4.8339 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 5.8732 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 6.8454 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 7.0130 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 9.8437 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7754 6.3079 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 2.8216 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0777 2.9779 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3891 2.9791 3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 0.6133 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8820 1.4862 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 -0.0705 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1906 -1.2301 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8483 0.8519 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7738 -0.0548 2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2988 1.5457 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6960 -0.3168 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2889 1.1966 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1067 -0.3989 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 -1.3698 2.5552 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 3 4 1 0 0 0 0 3 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 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 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 38 40 2 0 0 0 0 36 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 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 44 55 1 0 0 0 0 55 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 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 62 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 75 81 1 0 0 0 0 81 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 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 1 0 0 0 0 88 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 94 5 1 0 0 0 0 13 9 1 0 0 0 0 32 26 1 0 0 0 0 54 46 1 0 0 0 0 54 49 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 0 0 0 0 2100 1 0 0 0 0 3101 1 1 0 0 0 4102 1 0 0 0 0 4103 1 0 0 0 0 4104 1 0 0 0 0 5105 1 6 0 0 0 6106 1 0 0 0 0 9107 1 6 0 0 0 10108 1 0 0 0 0 10109 1 0 0 0 0 11110 1 0 0 0 0 11111 1 0 0 0 0 12112 1 0 0 0 0 12113 1 0 0 0 0 16114 1 1 0 0 0 17115 1 0 0 0 0 17116 1 0 0 0 0 19117 1 0 0 0 0 19118 1 0 0 0 0 21119 1 0 0 0 0 24120 1 6 0 0 0 25121 1 0 0 0 0 25122 1 0 0 0 0 27123 1 0 0 0 0 28124 1 0 0 0 0 30125 1 0 0 0 0 31126 1 0 0 0 0 32127 1 0 0 0 0 33128 1 0 0 0 0 36129 1 6 0 0 0 37130 1 0 0 0 0 37131 1 0 0 0 0 39132 1 0 0 0 0 39133 1 0 0 0 0 41134 1 0 0 0 0 44135 1 6 0 0 0 45136 1 0 0 0 0 45137 1 0 0 0 0 47138 1 0 0 0 0 48139 1 0 0 0 0 50140 1 0 0 0 0 51141 1 0 0 0 0 52142 1 0 0 0 0 53143 1 0 0 0 0 55144 1 0 0 0 0 58145 1 0 0 0 0 58146 1 0 0 0 0 59147 1 0 0 0 0 62148 1 6 0 0 0 63149 1 0 0 0 0 63150 1 0 0 0 0 64151 1 0 0 0 0 64152 1 0 0 0 0 67153 1 0 0 0 0 68154 1 0 0 0 0 71155 1 0 0 0 0 71156 1 0 0 0 0 72157 1 0 0 0 0 75158 1 6 0 0 0 76159 1 0 0 0 0 76160 1 0 0 0 0 77161 1 0 0 0 0 77162 1 0 0 0 0 80163 1 0 0 0 0 81164 1 0 0 0 0 84165 1 0 0 0 0 84166 1 0 0 0 0 85167 1 0 0 0 0 88168 1 6 0 0 0 89169 1 0 0 0 0 89170 1 0 0 0 0 90171 1 1 0 0 0 91172 1 0 0 0 0 91173 1 0 0 0 0 91174 1 0 0 0 0 92175 1 0 0 0 0 92176 1 0 0 0 0 92177 1 0 0 0 0 93178 1 0 0 0 0 M END > <DATABASE_ID> NP0011061 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H] > <INCHI_IDENTIFIER> InChI=1S/C61H83N15O19/c1-5-31(4)52-60(94)73-39(21-30(2)3)55(89)67-28-48(81)69-37(16-18-50(83)84)53(87)65-27-47(80)68-38(17-19-51(85)86)54(88)66-29-49(82)70-41(23-33-26-64-36-10-7-6-9-35(33)36)57(91)72-42(24-45(62)78)58(92)71-40(22-32-12-14-34(77)15-13-32)56(90)74-43(25-46(63)79)61(95)76-20-8-11-44(76)59(93)75-52/h6-7,9-10,12-15,26,30-31,37-44,52,64,77H,5,8,11,16-25,27-29H2,1-4H3,(H2,62,78)(H2,63,79)(H,65,87)(H,66,88)(H,67,89)(H,68,80)(H,69,81)(H,70,82)(H,71,92)(H,72,91)(H,73,94)(H,74,90)(H,75,93)(H,83,84)(H,85,86)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,52-/m0/s1 > <INCHI_KEY> VXLIRYSYDRDOHA-NXXCQYBTSA-N > <FORMULA> C61H83N15O19 > <MOLECULAR_WEIGHT> 1330.421 > <EXACT_MASS> 1329.598965513 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 178 > <JCHEM_AVERAGE_POLARIZABILITY> 134.53532620192752 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 17 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(3S,6S,12S,18S,24S,27S,30S,33S,38aS)-3-[(2S)-butan-2-yl]-27,33-bis(carbamoylmethyl)-12-(2-carboxyethyl)-30-[(4-hydroxyphenyl)methyl]-24-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-octatriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-18-yl]propanoic acid > <ALOGPS_LOGP> 0.13 > <JCHEM_LOGP> -5.781642125333332 > <ALOGPS_LOGS> -4.27 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.185241101907775 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.583182165904855 > <JCHEM_PKA_STRONGEST_BASIC> -5.95833158675923 > <JCHEM_POLAR_SURFACE_AREA> 537.2099999999998 > <JCHEM_REFRACTIVITY> 328.6478000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.17e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(3S,6S,12S,18S,24S,27S,30S,33S,38aS)-3-[(2S)-butan-2-yl]-27,33-bis(carbamoylmethyl)-12-(2-carboxyethyl)-30-[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-18-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0011061 (Piricyclamide ILGEGEGWNYNP)RDKit 3D 178182 0 0 0 0 0 0 0 0999 V2000 -5.0149 -1.7464 -3.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -3.0962 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 -3.1181 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2919 -2.6744 -1.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -2.1986 -0.5702 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9738 -2.4356 -0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -3.4493 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -3.0799 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -4.8674 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8168 -5.3947 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -6.9034 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -6.9991 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -5.6866 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -5.3438 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -5.5522 -1.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 -4.7948 0.7535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 -4.7811 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -6.1535 2.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -7.3325 1.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -6.2846 3.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -3.6189 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -3.4407 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.5704 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.1483 -0.6098 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3393 -4.9104 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -5.9444 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -7.2359 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -8.2009 1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -7.9040 2.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 -8.8343 3.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -6.6092 3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -5.6776 2.3256 C 0 0 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SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -5.015 -1.746 -3.500 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.071 -3.096 -2.860 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.876 -3.118 -1.583 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.292 -2.674 -1.972 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.322 -2.199 -0.570 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.974 -2.436 -0.140 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.080 -3.449 -0.461 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.955 -3.080 -0.978 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.216 -4.867 -0.303 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.817 -5.395 0.969 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.646 -6.903 0.695 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.724 -6.999 -0.500 0.00 0.00 C+0 HETATM 13 N UNK 0 -2.021 -5.687 -0.354 0.00 0.00 N+0 HETATM 14 C UNK 0 -0.677 -5.344 -0.300 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.042 -5.552 -1.410 0.00 0.00 O+0 HETATM 16 C UNK 0 0.190 -4.795 0.754 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.408 -4.781 2.140 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.737 -6.154 2.595 0.00 0.00 C+0 HETATM 19 N UNK 0 -0.459 -7.332 1.876 0.00 0.00 N+0 HETATM 20 O UNK 0 -1.315 -6.285 3.729 0.00 0.00 O+0 HETATM 21 N UNK 0 0.933 -3.619 0.457 0.00 0.00 N+0 HETATM 22 C UNK 0 2.324 -3.441 0.319 0.00 0.00 C+0 HETATM 23 O UNK 0 2.917 -2.570 1.066 0.00 0.00 O+0 HETATM 24 C UNK 0 3.237 -4.148 -0.610 0.00 0.00 C+0 HETATM 25 C UNK 0 4.339 -4.910 0.076 0.00 0.00 C+0 HETATM 26 C UNK 0 3.803 -5.944 0.998 0.00 0.00 C+0 HETATM 27 C UNK 0 3.533 -7.236 0.588 0.00 0.00 C+0 HETATM 28 C UNK 0 3.034 -8.201 1.435 0.00 0.00 C+0 HETATM 29 C UNK 0 2.779 -7.904 2.757 0.00 0.00 C+0 HETATM 30 O UNK 0 2.279 -8.834 3.647 0.00 0.00 O+0 HETATM 31 C UNK 0 3.038 -6.609 3.213 0.00 0.00 C+0 HETATM 32 C UNK 0 3.537 -5.678 2.326 0.00 0.00 C+0 HETATM 33 N UNK 0 3.723 -3.268 -1.654 0.00 0.00 N+0 HETATM 34 C UNK 0 4.957 -3.116 -2.242 0.00 0.00 C+0 HETATM 35 O UNK 0 5.046 -3.500 -3.486 0.00 0.00 O+0 HETATM 36 C UNK 0 6.242 -2.586 -1.734 0.00 0.00 C+0 HETATM 37 C UNK 0 7.312 -3.683 -1.672 0.00 0.00 C+0 HETATM 38 C 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0.00 O+0 HETATM 58 C UNK 0 4.379 3.017 -1.250 0.00 0.00 C+0 HETATM 59 N UNK 0 3.179 3.022 -0.438 0.00 0.00 N+0 HETATM 60 C UNK 0 2.657 4.063 0.314 0.00 0.00 C+0 HETATM 61 O UNK 0 2.462 3.870 1.565 0.00 0.00 O+0 HETATM 62 C UNK 0 2.281 5.439 -0.189 0.00 0.00 C+0 HETATM 63 C UNK 0 3.466 6.323 -0.287 0.00 0.00 C+0 HETATM 64 C UNK 0 3.133 7.682 -0.816 0.00 0.00 C+0 HETATM 65 C UNK 0 2.193 8.494 -0.072 0.00 0.00 C+0 HETATM 66 O UNK 0 0.978 8.503 -0.394 0.00 0.00 O+0 HETATM 67 O UNK 0 2.564 9.279 0.996 0.00 0.00 O+0 HETATM 68 N UNK 0 1.359 6.026 0.794 0.00 0.00 N+0 HETATM 69 C UNK 0 -0.012 5.745 0.880 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.463 5.462 2.046 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.003 5.733 -0.201 0.00 0.00 C+0 HETATM 72 N UNK 0 -1.912 6.848 -0.025 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.154 6.756 0.689 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.462 7.688 1.519 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.110 5.659 0.542 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.967 5.783 -0.666 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.837 6.978 -0.770 0.00 0.00 C+0 HETATM 78 C UNK 0 -5.258 8.292 -0.924 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.103 8.638 -1.196 0.00 0.00 O+0 HETATM 80 O UNK 0 -6.153 9.386 -0.734 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.942 5.602 1.770 0.00 0.00 N+0 HETATM 82 C UNK 0 -5.957 4.637 1.964 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.051 5.088 2.464 0.00 0.00 O+0 HETATM 84 C UNK 0 -5.838 3.194 1.637 0.00 0.00 C+0 HETATM 85 N UNK 0 -6.777 2.453 2.442 0.00 0.00 N+0 HETATM 86 C UNK 0 -6.920 1.017 2.396 0.00 0.00 C+0 HETATM 87 O UNK 0 -7.244 0.387 3.437 0.00 0.00 O+0 HETATM 88 C UNK 0 -6.695 0.246 1.163 0.00 0.00 C+0 HETATM 89 C UNK 0 -7.819 0.369 0.219 0.00 0.00 C+0 HETATM 90 C UNK 0 -9.165 -0.109 0.607 0.00 0.00 C+0 HETATM 91 C UNK 0 -9.757 0.578 1.796 0.00 0.00 C+0 HETATM 92 C UNK 0 -10.159 0.103 -0.558 0.00 0.00 C+0 HETATM 93 N UNK 0 -6.395 -1.137 1.520 0.00 0.00 N+0 HETATM 94 C UNK 0 -6.218 -2.201 0.637 0.00 0.00 C+0 HETATM 95 O UNK 0 -6.854 -3.277 0.844 0.00 0.00 O+0 HETATM 96 H UNK 0 -4.160 -1.789 -4.232 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.905 -1.502 -4.120 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.796 -0.906 -2.847 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.614 -3.763 -3.598 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.033 -3.462 -2.727 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.029 -4.158 -1.216 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.712 -3.511 -2.607 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.238 -1.794 -2.642 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.899 -2.506 -1.078 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.452 -1.149 -0.973 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.624 -1.683 0.541 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.913 -5.223 -1.131 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.312 -5.082 1.882 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.895 -5.137 0.957 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.196 -7.418 1.559 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.657 -7.308 0.462 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.397 -6.867 -1.396 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.109 -7.856 -0.579 0.00 0.00 H+0 HETATM 114 H UNK 0 0.995 -5.617 0.871 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.196 -4.055 2.288 0.00 0.00 H+0 HETATM 116 H UNK 0 0.441 -4.448 2.810 0.00 0.00 H+0 HETATM 117 H UNK 0 0.239 -7.458 1.123 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.005 -8.218 2.100 0.00 0.00 H+0 HETATM 119 H UNK 0 0.362 -2.721 0.333 0.00 0.00 H+0 HETATM 120 H UNK 0 2.610 -4.968 -1.090 0.00 0.00 H+0 HETATM 121 H UNK 0 5.040 -4.311 0.646 0.00 0.00 H+0 HETATM 122 H UNK 0 4.825 -5.505 -0.756 0.00 0.00 H+0 HETATM 123 H UNK 0 3.721 -7.508 -0.437 0.00 0.00 H+0 HETATM 124 H UNK 0 2.829 -9.214 1.096 0.00 0.00 H+0 HETATM 125 H UNK 0 2.986 -9.386 4.158 0.00 0.00 H+0 HETATM 126 H UNK 0 2.837 -6.368 4.261 0.00 0.00 H+0 HETATM 127 H UNK 0 3.736 -4.673 2.692 0.00 0.00 H+0 HETATM 128 H UNK 0 2.938 -2.630 -2.026 0.00 0.00 H+0 HETATM 129 H UNK 0 6.690 -1.854 -2.479 0.00 0.00 H+0 HETATM 130 H UNK 0 6.955 -4.551 -1.081 0.00 0.00 H+0 HETATM 131 H UNK 0 7.461 -3.977 -2.753 0.00 0.00 H+0 HETATM 132 H UNK 0 8.607 -4.005 0.849 0.00 0.00 H+0 HETATM 133 H UNK 0 9.568 -2.516 0.584 0.00 0.00 H+0 HETATM 134 H UNK 0 6.435 -2.438 0.370 0.00 0.00 H+0 HETATM 135 H UNK 0 6.077 0.830 -1.831 0.00 0.00 H+0 HETATM 136 H UNK 0 8.274 -0.295 -1.631 0.00 0.00 H+0 HETATM 137 H UNK 0 8.498 0.330 0.002 0.00 0.00 H+0 HETATM 138 H UNK 0 8.767 1.461 -3.690 0.00 0.00 H+0 HETATM 139 H UNK 0 9.844 3.806 -3.703 0.00 0.00 H+0 HETATM 140 H UNK 0 10.530 5.761 -1.780 0.00 0.00 H+0 HETATM 141 H UNK 0 10.488 6.232 0.624 0.00 0.00 H+0 HETATM 142 H UNK 0 9.556 4.575 2.159 0.00 0.00 H+0 HETATM 143 H UNK 0 8.691 2.481 1.292 0.00 0.00 H+0 HETATM 144 H UNK 0 6.495 1.750 1.048 0.00 0.00 H+0 HETATM 145 H UNK 0 4.411 3.811 -2.012 0.00 0.00 H+0 HETATM 146 H UNK 0 4.458 2.067 -1.823 0.00 0.00 H+0 HETATM 147 H UNK 0 2.634 2.095 -0.421 0.00 0.00 H+0 HETATM 148 H UNK 0 1.754 5.424 -1.140 0.00 0.00 H+0 HETATM 149 H UNK 0 4.261 5.929 -0.965 0.00 0.00 H+0 HETATM 150 H UNK 0 3.929 6.462 0.739 0.00 0.00 H+0 HETATM 151 H UNK 0 4.107 8.262 -0.938 0.00 0.00 H+0 HETATM 152 H UNK 0 2.754 7.517 -1.863 0.00 0.00 H+0 HETATM 153 H UNK 0 2.588 8.894 1.928 0.00 0.00 H+0 HETATM 154 H UNK 0 1.787 6.685 1.478 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.526 5.852 -1.194 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.572 4.778 -0.129 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.646 7.762 -0.432 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.575 4.667 0.448 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.549 4.834 -0.862 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.229 5.873 -1.541 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.568 6.845 -1.631 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.478 7.013 0.182 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.126 9.844 0.190 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.775 6.308 2.535 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.799 2.822 1.776 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.078 2.978 0.570 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.389 2.979 3.096 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.777 0.613 0.632 0.00 0.00 H+0 HETATM 169 H UNK 0 -7.882 1.486 -0.035 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.601 -0.071 -0.791 0.00 0.00 H+0 HETATM 171 H UNK 0 -9.191 -1.230 0.746 0.00 0.00 H+0 HETATM 172 H UNK 0 -10.848 0.852 1.603 0.00 0.00 H+0 HETATM 173 H UNK 0 -9.774 -0.055 2.710 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.299 1.546 2.049 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.696 -0.317 -1.474 0.00 0.00 H+0 HETATM 176 H UNK 0 -10.289 1.197 -0.730 0.00 0.00 H+0 HETATM 177 H UNK 0 -11.107 -0.399 -0.376 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.302 -1.370 2.555 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 5 101 CONECT 4 3 102 103 104 CONECT 5 3 6 94 105 CONECT 6 5 7 106 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 107 CONECT 10 9 11 108 109 CONECT 11 10 12 110 111 CONECT 12 11 13 112 113 CONECT 13 12 14 9 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 21 114 CONECT 17 16 18 115 116 CONECT 18 17 19 20 CONECT 19 18 117 118 CONECT 20 18 CONECT 21 16 22 119 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 33 120 CONECT 25 24 26 121 122 CONECT 26 25 27 32 CONECT 27 26 28 123 CONECT 28 27 29 124 CONECT 29 28 30 31 CONECT 30 29 125 CONECT 31 29 32 126 CONECT 32 31 26 127 CONECT 33 24 34 128 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 129 CONECT 37 36 38 130 131 CONECT 38 37 39 40 CONECT 39 38 132 133 CONECT 40 38 CONECT 41 36 42 134 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 55 135 CONECT 45 44 46 136 137 CONECT 46 45 47 54 CONECT 47 46 48 138 CONECT 48 47 49 139 CONECT 49 48 50 54 CONECT 50 49 51 140 CONECT 51 50 52 141 CONECT 52 51 53 142 CONECT 53 52 54 143 CONECT 54 53 46 49 CONECT 55 44 56 144 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 145 146 CONECT 59 58 60 147 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 68 148 CONECT 63 62 64 149 150 CONECT 64 63 65 151 152 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 153 CONECT 68 62 69 154 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 155 156 CONECT 72 71 73 157 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 81 158 CONECT 76 75 77 159 160 CONECT 77 76 78 161 162 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 163 CONECT 81 75 82 164 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 165 166 CONECT 85 84 86 167 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 93 168 CONECT 89 88 90 169 170 CONECT 90 89 91 92 171 CONECT 91 90 172 173 174 CONECT 92 90 175 176 177 CONECT 93 88 94 178 CONECT 94 93 95 5 CONECT 95 94 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 4 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 6 CONECT 107 9 CONECT 108 10 CONECT 109 10 CONECT 110 11 CONECT 111 11 CONECT 112 12 CONECT 113 12 CONECT 114 16 CONECT 115 17 CONECT 116 17 CONECT 117 19 CONECT 118 19 CONECT 119 21 CONECT 120 24 CONECT 121 25 CONECT 122 25 CONECT 123 27 CONECT 124 28 CONECT 125 30 CONECT 126 31 CONECT 127 32 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 37 CONECT 132 39 CONECT 133 39 CONECT 134 41 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 47 CONECT 139 48 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 55 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 62 CONECT 149 63 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 67 CONECT 154 68 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 75 CONECT 159 76 CONECT 160 76 CONECT 161 77 CONECT 162 77 CONECT 163 80 CONECT 164 81 CONECT 165 84 CONECT 166 84 CONECT 167 85 CONECT 168 88 CONECT 169 89 CONECT 170 89 CONECT 171 90 CONECT 172 91 CONECT 173 91 CONECT 174 91 CONECT 175 92 CONECT 176 92 CONECT 177 92 CONECT 178 93 MASTER 0 0 0 0 0 0 0 0 178 0 364 0 END SMILES for NP0011061 (Piricyclamide ILGEGEGWNYNP)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([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])([H])N([H])C1=O)C([H])([H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H] INCHI for NP0011061 (Piricyclamide ILGEGEGWNYNP)InChI=1S/C61H83N15O19/c1-5-31(4)52-60(94)73-39(21-30(2)3)55(89)67-28-48(81)69-37(16-18-50(83)84)53(87)65-27-47(80)68-38(17-19-51(85)86)54(88)66-29-49(82)70-41(23-33-26-64-36-10-7-6-9-35(33)36)57(91)72-42(24-45(62)78)58(92)71-40(22-32-12-14-34(77)15-13-32)56(90)74-43(25-46(63)79)61(95)76-20-8-11-44(76)59(93)75-52/h6-7,9-10,12-15,26,30-31,37-44,52,64,77H,5,8,11,16-25,27-29H2,1-4H3,(H2,62,78)(H2,63,79)(H,65,87)(H,66,88)(H,67,89)(H,68,80)(H,69,81)(H,70,82)(H,71,92)(H,72,91)(H,73,94)(H,74,90)(H,75,93)(H,83,84)(H,85,86)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,52-/m0/s1 3D Structure for NP0011061 (Piricyclamide ILGEGEGWNYNP) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C61H83N15O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1330.4210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1329.59897 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(3S,6S,12S,18S,24S,27S,30S,33S,38aS)-3-[(2S)-butan-2-yl]-27,33-bis(carbamoylmethyl)-12-(2-carboxyethyl)-30-[(4-hydroxyphenyl)methyl]-24-[(1H-indol-3-yl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-octatriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-18-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(3S,6S,12S,18S,24S,27S,30S,33S,38aS)-3-[(2S)-butan-2-yl]-27,33-bis(carbamoylmethyl)-12-(2-carboxyethyl)-30-[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-18-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C61H83N15O19/c1-5-31(4)52-60(94)73-39(21-30(2)3)55(89)67-28-48(81)69-37(16-18-50(83)84)53(87)65-27-47(80)68-38(17-19-51(85)86)54(88)66-29-49(82)70-41(23-33-26-64-36-10-7-6-9-35(33)36)57(91)72-42(24-45(62)78)58(92)71-40(22-32-12-14-34(77)15-13-32)56(90)74-43(25-46(63)79)61(95)76-20-8-11-44(76)59(93)75-52/h6-7,9-10,12-15,26,30-31,37-44,52,64,77H,5,8,11,16-25,27-29H2,1-4H3,(H2,62,78)(H2,63,79)(H,65,87)(H,66,88)(H,67,89)(H,68,80)(H,69,81)(H,70,82)(H,71,92)(H,72,91)(H,73,94)(H,74,90)(H,75,93)(H,83,84)(H,85,86)/t31-,37-,38-,39-,40-,41-,42-,43-,44-,52-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VXLIRYSYDRDOHA-NXXCQYBTSA-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 | NPA028872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146684887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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