Showing NP-Card for [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar (NP0013806)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:06:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar is found in Cyanobacterium. It was first documented in 2015 (PMID: 25675414). Based on a literature review very few articles have been published on (8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(4-carbamimidamidobutyl)-8-(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-19-methyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)Mrv1652307042106593D 148149 0 0 0 0 999 V2000 -5.4023 -7.2337 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -6.3697 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -5.0631 -2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 -4.3487 -1.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -3.2417 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.2906 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -3.0649 -3.5663 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9911 -2.0733 -3.7045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3834 -0.6352 -3.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7138 -0.2956 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 0.5643 -4.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -0.9251 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 0.2445 -4.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 0.8663 -3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 2.0444 -3.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.2078 -2.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3451 -0.8754 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.2541 -1.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6376 1.1459 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.1496 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -0.0017 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 0.9042 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -1.0427 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.2525 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1044 -2.6275 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -1.2284 0.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9394 0.0748 1.4149 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4518 -0.0153 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7216 0.3505 3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 0.2528 4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -0.2210 5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 -0.5997 5.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -0.4935 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5580 -1.6745 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 -2.8516 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3063 -3.3302 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9633 -3.5299 2.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 1.1178 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 1.4938 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.7036 1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 2.7835 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0510 3.7715 1.1253 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3545 4.1209 1.5271 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1747 4.7332 0.4304 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5540 6.0257 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3766 6.5695 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 7.6545 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 8.4787 -1.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 8.0912 -2.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 2.5610 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 2.8693 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 3.5625 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 2.4869 1.5533 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4362 1.8255 1.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7790 1.7428 3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 0.6168 3.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.8655 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 0.4934 1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -0.5717 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 -1.7466 1.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 -0.4440 1.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3312 -1.4541 2.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8344 -1.2320 1.8169 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5530 -2.2128 2.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1614 -1.9572 4.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6560 -0.9526 4.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2370 -0.7595 6.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5942 -0.0835 4.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1385 -0.5549 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0352 -1.6674 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -2.0429 -1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -2.4909 -1.3352 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8657 -3.1462 -2.6413 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -4.4161 -2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 -5.0653 -3.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -7.6015 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -8.1184 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -6.6676 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -6.8624 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -4.7130 -0.6613 H 0 0 0 0 0 0 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-2.5975 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -3.3085 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -2.0020 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.1920 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 0.9532 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 0.7221 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1692 0.5442 4.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5858 -0.3202 6.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3407 -0.9727 5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -0.7758 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3992 -3.9254 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0453 -2.5012 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -4.0403 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 0.6980 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 3.2353 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 4.7258 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 3.3766 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 3.1760 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 4.8240 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 4.0065 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 4.9237 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 -11.4228 -0.4623 3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4589 0.9611 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 0.3130 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -3.3116 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.8739 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.5950 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 9 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 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 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 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 18 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 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30107 1 0 0 0 0 31108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 36111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 38114 1 0 0 0 0 41115 1 6 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 0 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 49126 1 0 0 0 0 49127 1 0 0 0 0 50128 1 0 0 0 0 53129 1 0 0 0 0 53130 1 0 0 0 0 54131 1 6 0 0 0 57132 1 0 0 0 0 58133 1 0 0 0 0 61134 1 1 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 63137 1 0 0 0 0 63138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 68143 1 0 0 0 0 68144 1 0 0 0 0 69145 1 0 0 0 0 72146 1 0 0 0 0 72147 1 0 0 0 0 73148 1 0 0 0 0 M END 3D MOL for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)RDKit 3D 148149 0 0 0 0 0 0 0 0999 V2000 -5.4023 -7.2337 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -6.3697 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -5.0631 -2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 -4.3487 -1.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -3.2417 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.2906 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -3.0649 -3.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -2.0733 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -0.6352 -3.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7138 -0.2956 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 0.5643 -4.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -0.9251 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 0.2445 -4.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 0.8663 -3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 2.0444 -3.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.2078 -2.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3451 -0.8754 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.2541 -1.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6376 1.1459 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.1496 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -0.0017 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 0.9042 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -1.0427 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.2525 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1044 -2.6275 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -1.2284 0.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9394 0.0748 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 -0.0153 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7216 0.3505 3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 0.2528 4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -0.2210 5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 -0.5997 5.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -0.4935 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5580 -1.6745 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 -2.8516 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3063 -3.3302 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9633 -3.5299 2.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 1.1178 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 1.4938 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.7036 1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 2.7835 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0510 3.7715 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 4.1209 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 4.7332 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 6.0257 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 6.5695 -1.1330 N 0 0 0 0 0 0 0 0 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79 1 0 0 0 0 4 80 1 0 0 0 0 7 81 1 0 0 0 0 7 82 1 0 0 0 0 8 83 1 0 0 0 0 8 84 1 0 0 0 0 9 85 1 1 0 0 0 12 86 1 0 0 0 0 13 87 1 0 0 0 0 16 88 1 1 0 0 0 17 89 1 0 0 0 0 17 90 1 0 0 0 0 17 91 1 0 0 0 0 18 92 1 6 0 0 0 19 93 1 0 0 0 0 20 94 1 0 0 0 0 22 95 1 0 0 0 0 22 96 1 0 0 0 0 22 97 1 0 0 0 0 23 98 1 0 0 0 0 24 99 1 6 0 0 0 25100 1 0 0 0 0 25101 1 0 0 0 0 25102 1 0 0 0 0 26103 1 1 0 0 0 27104 1 0 0 0 0 27105 1 0 0 0 0 29106 1 0 0 0 0 30107 1 0 0 0 0 31108 1 0 0 0 0 32109 1 0 0 0 0 33110 1 0 0 0 0 36111 1 0 0 0 0 36112 1 0 0 0 0 36113 1 0 0 0 0 38114 1 0 0 0 0 41115 1 6 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 43118 1 0 0 0 0 43119 1 0 0 0 0 44120 1 0 0 0 0 44121 1 0 0 0 0 45122 1 0 0 0 0 45123 1 0 0 0 0 48124 1 0 0 0 0 48125 1 0 0 0 0 49126 1 0 0 0 0 49127 1 0 0 0 0 50128 1 0 0 0 0 53129 1 0 0 0 0 53130 1 0 0 0 0 54131 1 6 0 0 0 57132 1 0 0 0 0 58133 1 0 0 0 0 61134 1 1 0 0 0 62135 1 0 0 0 0 62136 1 0 0 0 0 63137 1 0 0 0 0 63138 1 0 0 0 0 64139 1 0 0 0 0 64140 1 0 0 0 0 67141 1 0 0 0 0 67142 1 0 0 0 0 68143 1 0 0 0 0 68144 1 0 0 0 0 69145 1 0 0 0 0 72146 1 0 0 0 0 72147 1 0 0 0 0 73148 1 0 0 0 0 M END > <DATABASE_ID> NP0013806 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C49H73N13O13/c1-6-32-43(68)56-26-41(66)59-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-10-11-21-54-48(50)51)44(69)60-33(29(4)42(67)61-36(46(71)72)19-20-39(64)57-32)18-17-27(2)23-28(3)38(75-30(5)63)24-31-13-8-7-9-14-31/h6-9,13-14,17-18,23,28-29,33-38H,10-12,15-16,19-22,24-26H2,1-5H3,(H,56,68)(H,57,64)(H,58,65)(H,59,66)(H,60,69)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+,32-6+/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1 > <INCHI_KEY> HCOCFOSTEQACBS-MUXJOVKDSA-N > <FORMULA> C49H73N13O13 > <MOLECULAR_WEIGHT> 1052.201 > <EXACT_MASS> 1051.545079463 > <JCHEM_ACCEPTOR_COUNT> 18 > <JCHEM_ATOM_COUNT> 148 > <JCHEM_AVERAGE_POLARIZABILITY> 111.05149388409279 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 0.25 > <JCHEM_LOGP> -5.704380271494209 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 3.5409229039761754 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.938839393924543 > <JCHEM_PKA_STRONGEST_BASIC> 11.489609521466976 > <JCHEM_POLAR_SURFACE_AREA> 433.3999999999999 > <JCHEM_REFRACTIVITY> 273.4508000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.65e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)RDKit 3D 148149 0 0 0 0 0 0 0 0999 V2000 -5.4023 -7.2337 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -6.3697 -1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -5.0631 -2.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 -4.3487 -1.5917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -3.2417 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.2906 -1.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -3.0649 -3.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 -2.0733 -3.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3834 -0.6352 -3.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7138 -0.2956 -4.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 0.5643 -4.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 -0.9251 -3.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 0.2445 -4.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 0.8663 -3.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 2.0444 -3.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 0.2078 -2.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3451 -0.8754 -2.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.2541 -1.6375 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6376 1.1459 -1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 0.1496 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6989 -0.0017 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 0.9042 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2871 -1.0427 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 -1.2525 -0.7013 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1044 -2.6275 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2439 -1.2284 0.7508 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9394 0.0748 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 -0.0153 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7216 0.3505 3.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1623 0.2528 4.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3022 -0.2210 5.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 -0.5997 5.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -0.4935 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5580 -1.6745 0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9129 -2.8516 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3063 -3.3302 1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9633 -3.5299 2.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 1.1178 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 1.4938 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.7036 1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 2.7835 -0.0128 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0510 3.7715 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 4.1209 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1747 4.7332 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 6.0257 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 6.5695 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 7.6545 -1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 8.4787 -1.4942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 8.0912 -2.7841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 2.5610 -0.4815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 2.8693 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 3.5625 -0.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 2.4869 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 1.8255 1.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7790 1.7428 3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8812 0.6168 3.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.8655 3.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 0.4934 1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1823 -0.5717 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 -1.7466 1.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 -0.4440 1.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3312 -1.4541 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8344 -1.2320 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5530 -2.2128 2.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1614 -1.9572 4.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6560 -0.9526 4.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2370 -0.7595 6.0666 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5942 -0.0835 4.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1385 -0.5549 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0352 -1.6674 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 -2.0429 -1.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 -2.4909 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8657 -3.1462 -2.6413 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -4.4161 -2.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 -5.0653 -3.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 -7.6015 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 -8.1184 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -6.6676 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 -6.8624 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -4.7130 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 -4.0567 -3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -2.9222 -4.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4422 -2.1938 -4.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -2.3514 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 -0.4063 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6403 -1.1536 -4.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 0.3938 -5.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -0.3361 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -1.7333 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -0.4957 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.2805 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 2.2785 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 1.8788 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.6000 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1695 0.3110 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 1.3354 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1379 1.7241 -2.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 -1.7233 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2727 -0.4477 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0391 -3.0287 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2353 -2.5975 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -3.3085 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5958 -2.0020 1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.1920 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 0.9532 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3937 0.7221 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1692 0.5442 4.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5858 -0.3202 6.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3407 -0.9727 5.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -0.7758 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3992 -3.9254 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0453 -2.5012 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -4.0403 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 0.6980 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 3.2353 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 4.7258 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 3.3766 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 3.1760 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 4.8240 2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 4.0065 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2229 4.9237 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 5.7425 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4502 6.7133 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 8.6588 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 8.9029 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 8.0561 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 8.4410 -3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 2.1135 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1162 3.4261 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 1.8300 2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 2.4576 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 3.0635 4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 0.2630 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9023 0.5460 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0441 -2.4829 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -1.1809 3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0996 -0.1879 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1200 -1.3482 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1682 -3.2309 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6549 -2.1586 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3945 -1.4933 6.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7671 0.1307 6.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4228 -0.4623 3.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4589 0.9611 4.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 0.3130 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -3.3116 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.8739 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -2.5950 -3.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 26 34 1 0 34 35 1 0 35 36 1 0 35 37 2 0 18 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 3 47 48 1 0 47 49 1 0 41 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 54 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 3 66 67 1 0 66 68 1 0 61 69 1 0 69 70 1 0 70 71 2 0 70 72 1 0 72 73 1 0 73 74 1 0 74 75 2 0 74 3 1 0 33 28 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 4 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 1 12 86 1 0 13 87 1 0 16 88 1 1 17 89 1 0 17 90 1 0 17 91 1 0 18 92 1 6 19 93 1 0 20 94 1 0 22 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 24 99 1 6 25100 1 0 25101 1 0 25102 1 0 26103 1 1 27104 1 0 27105 1 0 29106 1 0 30107 1 0 31108 1 0 32109 1 0 33110 1 0 36111 1 0 36112 1 0 36113 1 0 38114 1 0 41115 1 6 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 53129 1 0 53130 1 0 54131 1 6 57132 1 0 58133 1 0 61134 1 1 62135 1 0 62136 1 0 63137 1 0 63138 1 0 64139 1 0 64140 1 0 67141 1 0 67142 1 0 68143 1 0 68144 1 0 69145 1 0 72146 1 0 72147 1 0 73148 1 0 M END PDB for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.402 -7.234 -2.355 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.285 -6.370 -1.859 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.239 -5.063 -2.116 0.00 0.00 C+0 HETATM 4 N UNK 0 -3.128 -4.349 -1.592 0.00 0.00 N+0 HETATM 5 C UNK 0 -2.475 -3.242 -2.137 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.187 -2.291 -1.332 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.085 -3.065 -3.566 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.991 -2.073 -3.704 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.383 -0.635 -3.526 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.714 -0.296 -4.070 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.887 0.564 -4.975 0.00 0.00 O+0 HETATM 12 O UNK 0 -3.837 -0.925 -3.589 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.412 0.245 -4.200 0.00 0.00 N+0 HETATM 14 C UNK 0 0.670 0.866 -3.526 0.00 0.00 C+0 HETATM 15 O UNK 0 1.033 2.044 -3.846 0.00 0.00 O+0 HETATM 16 C UNK 0 1.432 0.208 -2.434 0.00 0.00 C+0 HETATM 17 C UNK 0 2.345 -0.875 -2.980 0.00 0.00 C+0 HETATM 18 C UNK 0 2.169 1.254 -1.638 0.00 0.00 C+0 HETATM 19 C UNK 0 3.638 1.146 -1.758 0.00 0.00 C+0 HETATM 20 C UNK 0 4.263 0.150 -1.178 0.00 0.00 C+0 HETATM 21 C UNK 0 5.699 -0.002 -1.264 0.00 0.00 C+0 HETATM 22 C UNK 0 6.613 0.904 -1.987 0.00 0.00 C+0 HETATM 23 C UNK 0 6.287 -1.043 -0.651 0.00 0.00 C+0 HETATM 24 C UNK 0 7.754 -1.252 -0.701 0.00 0.00 C+0 HETATM 25 C UNK 0 8.104 -2.628 -1.234 0.00 0.00 C+0 HETATM 26 C UNK 0 8.244 -1.228 0.751 0.00 0.00 C+0 HETATM 27 C UNK 0 7.939 0.075 1.415 0.00 0.00 C+0 HETATM 28 C UNK 0 8.452 -0.015 2.814 0.00 0.00 C+0 HETATM 29 C UNK 0 9.722 0.351 3.161 0.00 0.00 C+0 HETATM 30 C UNK 0 10.162 0.253 4.468 0.00 0.00 C+0 HETATM 31 C UNK 0 9.302 -0.221 5.429 0.00 0.00 C+0 HETATM 32 C UNK 0 8.006 -0.600 5.103 0.00 0.00 C+0 HETATM 33 C UNK 0 7.598 -0.494 3.810 0.00 0.00 C+0 HETATM 34 O UNK 0 9.558 -1.675 0.888 0.00 0.00 O+0 HETATM 35 C UNK 0 9.913 -2.852 1.537 0.00 0.00 C+0 HETATM 36 C UNK 0 11.306 -3.330 1.685 0.00 0.00 C+0 HETATM 37 O UNK 0 8.963 -3.530 2.016 0.00 0.00 O+0 HETATM 38 N UNK 0 1.795 1.118 -0.253 0.00 0.00 N+0 HETATM 39 C UNK 0 0.541 1.494 0.304 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.060 0.704 1.117 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.121 2.784 -0.013 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.051 3.772 1.125 0.00 0.00 C+0 HETATM 43 C UNK 0 1.355 4.121 1.527 0.00 0.00 C+0 HETATM 44 C UNK 0 2.175 4.733 0.430 0.00 0.00 C+0 HETATM 45 C UNK 0 1.554 6.026 -0.082 0.00 0.00 C+0 HETATM 46 N UNK 0 2.377 6.569 -1.133 0.00 0.00 N+0 HETATM 47 C UNK 0 2.117 7.654 -1.750 0.00 0.00 C+0 HETATM 48 N UNK 0 0.991 8.479 -1.494 0.00 0.00 N+0 HETATM 49 N UNK 0 3.018 8.091 -2.784 0.00 0.00 N+0 HETATM 50 N UNK 0 -1.465 2.561 -0.482 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.666 2.869 0.187 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.538 3.563 -0.460 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.046 2.487 1.553 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.436 1.825 1.584 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.779 1.743 3.033 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.881 0.617 3.574 0.00 0.00 O+0 HETATM 57 O UNK 0 -4.990 2.865 3.811 0.00 0.00 O+0 HETATM 58 N UNK 0 -4.268 0.493 1.016 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.182 -0.572 1.203 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.762 -1.747 1.485 0.00 0.00 O+0 HETATM 61 C UNK 0 -6.662 -0.444 1.097 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.331 -1.454 2.008 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.834 -1.232 1.817 0.00 0.00 C+0 HETATM 64 C UNK 0 -9.553 -2.213 2.697 0.00 0.00 C+0 HETATM 65 N UNK 0 -9.161 -1.957 4.075 0.00 0.00 N+0 HETATM 66 C UNK 0 -9.656 -0.953 4.737 0.00 0.00 C+0 HETATM 67 N UNK 0 -9.237 -0.760 6.067 0.00 0.00 N+0 HETATM 68 N UNK 0 -10.594 -0.084 4.118 0.00 0.00 N+0 HETATM 69 N UNK 0 -7.138 -0.555 -0.270 0.00 0.00 N+0 HETATM 70 C UNK 0 -7.035 -1.667 -1.099 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.073 -2.043 -1.731 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.814 -2.491 -1.335 0.00 0.00 C+0 HETATM 73 N UNK 0 -5.866 -3.146 -2.641 0.00 0.00 N+0 HETATM 74 C UNK 0 -5.296 -4.416 -2.900 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.722 -5.065 -3.888 0.00 0.00 O+0 HETATM 76 H UNK 0 -5.247 -7.601 -3.370 0.00 0.00 H+0 HETATM 77 H UNK 0 -5.516 -8.118 -1.697 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.367 -6.668 -2.313 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.531 -6.862 -1.288 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.752 -4.713 -0.661 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.654 -4.057 -3.942 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.965 -2.922 -4.203 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.442 -2.194 -4.688 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.192 -2.351 -2.954 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.413 -0.406 -2.439 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.640 -1.154 -4.182 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.560 0.394 -5.217 0.00 0.00 H+0 HETATM 88 H UNK 0 0.667 -0.336 -1.810 0.00 0.00 H+0 HETATM 89 H UNK 0 2.419 -1.733 -2.287 0.00 0.00 H+0 HETATM 90 H UNK 0 3.302 -0.496 -3.349 0.00 0.00 H+0 HETATM 91 H UNK 0 1.808 -1.281 -3.885 0.00 0.00 H+0 HETATM 92 H UNK 0 1.855 2.279 -1.980 0.00 0.00 H+0 HETATM 93 H UNK 0 4.181 1.879 -2.315 0.00 0.00 H+0 HETATM 94 H UNK 0 3.689 -0.600 -0.607 0.00 0.00 H+0 HETATM 95 H UNK 0 7.170 0.311 -2.764 0.00 0.00 H+0 HETATM 96 H UNK 0 7.301 1.335 -1.230 0.00 0.00 H+0 HETATM 97 H UNK 0 6.138 1.724 -2.527 0.00 0.00 H+0 HETATM 98 H UNK 0 5.651 -1.723 -0.119 0.00 0.00 H+0 HETATM 99 H UNK 0 8.273 -0.448 -1.244 0.00 0.00 H+0 HETATM 100 H UNK 0 9.039 -3.029 -0.789 0.00 0.00 H+0 HETATM 101 H UNK 0 8.235 -2.598 -2.326 0.00 0.00 H+0 HETATM 102 H UNK 0 7.245 -3.309 -0.980 0.00 0.00 H+0 HETATM 103 H UNK 0 7.596 -2.002 1.259 0.00 0.00 H+0 HETATM 104 H UNK 0 6.846 0.192 1.473 0.00 0.00 H+0 HETATM 105 H UNK 0 8.360 0.953 0.887 0.00 0.00 H+0 HETATM 106 H UNK 0 10.394 0.722 2.401 0.00 0.00 H+0 HETATM 107 H UNK 0 11.169 0.544 4.733 0.00 0.00 H+0 HETATM 108 H UNK 0 9.586 -0.320 6.464 0.00 0.00 H+0 HETATM 109 H UNK 0 7.341 -0.973 5.878 0.00 0.00 H+0 HETATM 110 H UNK 0 6.600 -0.776 3.514 0.00 0.00 H+0 HETATM 111 H UNK 0 11.399 -3.925 2.628 0.00 0.00 H+0 HETATM 112 H UNK 0 12.045 -2.501 1.702 0.00 0.00 H+0 HETATM 113 H UNK 0 11.507 -4.040 0.837 0.00 0.00 H+0 HETATM 114 H UNK 0 2.512 0.698 0.405 0.00 0.00 H+0 HETATM 115 H UNK 0 0.452 3.235 -0.874 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.546 4.726 0.828 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.542 3.377 2.046 0.00 0.00 H+0 HETATM 118 H UNK 0 1.854 3.176 1.855 0.00 0.00 H+0 HETATM 119 H UNK 0 1.254 4.824 2.402 0.00 0.00 H+0 HETATM 120 H UNK 0 2.259 4.006 -0.394 0.00 0.00 H+0 HETATM 121 H UNK 0 3.223 4.924 0.760 0.00 0.00 H+0 HETATM 122 H UNK 0 0.569 5.742 -0.537 0.00 0.00 H+0 HETATM 123 H UNK 0 1.450 6.713 0.763 0.00 0.00 H+0 HETATM 124 H UNK 0 0.317 8.659 -2.282 0.00 0.00 H+0 HETATM 125 H UNK 0 0.826 8.903 -0.545 0.00 0.00 H+0 HETATM 126 H UNK 0 4.043 8.056 -2.652 0.00 0.00 H+0 HETATM 127 H UNK 0 2.589 8.441 -3.668 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.564 2.114 -1.448 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.116 3.426 2.170 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.331 1.830 2.076 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.134 2.458 1.024 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.394 3.063 4.629 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.418 0.263 0.418 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.902 0.546 1.540 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.044 -2.483 1.824 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.090 -1.181 3.035 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.100 -0.188 2.108 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.120 -1.348 0.751 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.168 -3.231 2.451 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.655 -2.159 2.579 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.395 -1.493 6.783 0.00 0.00 H+0 HETATM 142 H UNK 0 -8.767 0.131 6.322 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.423 -0.462 3.594 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.459 0.961 4.184 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.610 0.313 -0.655 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.702 -3.312 -0.596 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.890 -1.874 -1.242 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.365 -2.595 -3.376 0.00 0.00 H+0 CONECT 1 2 76 77 78 CONECT 2 1 3 79 CONECT 3 2 4 74 CONECT 4 3 5 80 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 81 82 CONECT 8 7 9 83 84 CONECT 9 8 10 13 85 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 86 CONECT 13 9 14 87 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 88 CONECT 17 16 89 90 91 CONECT 18 16 19 38 92 CONECT 19 18 20 93 CONECT 20 19 21 94 CONECT 21 20 22 23 CONECT 22 21 95 96 97 CONECT 23 21 24 98 CONECT 24 23 25 26 99 CONECT 25 24 100 101 102 CONECT 26 24 27 34 103 CONECT 27 26 28 104 105 CONECT 28 27 29 33 CONECT 29 28 30 106 CONECT 30 29 31 107 CONECT 31 30 32 108 CONECT 32 31 33 109 CONECT 33 32 28 110 CONECT 34 26 35 CONECT 35 34 36 37 CONECT 36 35 111 112 113 CONECT 37 35 CONECT 38 18 39 114 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 50 115 CONECT 42 41 43 116 117 CONECT 43 42 44 118 119 CONECT 44 43 45 120 121 CONECT 45 44 46 122 123 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 124 125 CONECT 49 47 126 127 CONECT 50 41 51 128 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 129 130 CONECT 54 53 55 58 131 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 132 CONECT 58 54 59 133 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 69 134 CONECT 62 61 63 135 136 CONECT 63 62 64 137 138 CONECT 64 63 65 139 140 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 141 142 CONECT 68 66 143 144 CONECT 69 61 70 145 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 146 147 CONECT 73 72 74 148 CONECT 74 73 75 3 CONECT 75 74 CONECT 76 1 CONECT 77 1 CONECT 78 1 CONECT 79 2 CONECT 80 4 CONECT 81 7 CONECT 82 7 CONECT 83 8 CONECT 84 8 CONECT 85 9 CONECT 86 12 CONECT 87 13 CONECT 88 16 CONECT 89 17 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 19 CONECT 94 20 CONECT 95 22 CONECT 96 22 CONECT 97 22 CONECT 98 23 CONECT 99 24 CONECT 100 25 CONECT 101 25 CONECT 102 25 CONECT 103 26 CONECT 104 27 CONECT 105 27 CONECT 106 29 CONECT 107 30 CONECT 108 31 CONECT 109 32 CONECT 110 33 CONECT 111 36 CONECT 112 36 CONECT 113 36 CONECT 114 38 CONECT 115 41 CONECT 116 42 CONECT 117 42 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 45 CONECT 123 45 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 57 CONECT 133 58 CONECT 134 61 CONECT 135 62 CONECT 136 62 CONECT 137 63 CONECT 138 63 CONECT 139 64 CONECT 140 64 CONECT 141 67 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 72 CONECT 147 72 CONECT 148 73 MASTER 0 0 0 0 0 0 0 0 148 0 298 0 END SMILES for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)\C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])=C(\[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar)InChI=1S/C49H73N13O13/c1-6-32-43(68)56-26-41(66)59-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-10-11-21-54-48(50)51)44(69)60-33(29(4)42(67)61-36(46(71)72)19-20-39(64)57-32)18-17-27(2)23-28(3)38(75-30(5)63)24-31-13-8-7-9-14-31/h6-9,13-14,17-18,23,28-29,33-38H,10-12,15-16,19-22,24-26H2,1-5H3,(H,56,68)(H,57,64)(H,58,65)(H,59,66)(H,60,69)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+,32-6+/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1 3D Structure for NP0013806 ([Gly1,D-Asp3,ADMAdda5,Dhb7]MC-RHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C49H73N13O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1052.2010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1051.54508 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-19-methyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC=C1NC(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C49H73N13O13/c1-6-32-43(68)56-26-41(66)59-35(16-12-22-55-49(52)53)45(70)62-37(47(73)74)25-40(65)58-34(15-10-11-21-54-48(50)51)44(69)60-33(29(4)42(67)61-36(46(71)72)19-20-39(64)57-32)18-17-27(2)23-28(3)38(75-30(5)63)24-31-13-8-7-9-14-31/h6-9,13-14,17-18,23,28-29,33-38H,10-12,15-16,19-22,24-26H2,1-5H3,(H,56,68)(H,57,64)(H,58,65)(H,59,66)(H,60,69)(H,61,67)(H,62,70)(H,71,72)(H,73,74)(H4,50,51,54)(H4,52,53,55)/b18-17+,27-23+,32-6?/t28-,29-,33-,34-,35-,36+,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HCOCFOSTEQACBS-MUXJOVKDSA-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 | NPA027493 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146683806 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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