Showing NP-Card for [Gly¹,D-Asp3,Dhb7]MC-LR (NP0013810)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:07:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013810 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | [Gly¹,D-Asp3,Dhb7]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | [Gly¹,D-Asp3,Dhb7]MC-LR 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)-15-(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)Mrv1652307042106593D 139140 0 0 0 0 999 V2000 -6.1145 -7.9537 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -6.8282 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -5.8141 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -5.8236 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -5.3655 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -5.5633 -1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -4.6228 0.7276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6099 -4.8783 1.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4310 -4.0329 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6866 -4.4687 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.6689 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -5.8024 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.6252 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.5784 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.8997 2.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.1255 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0089 -1.9692 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2905 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7495 0.9071 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.2895 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.9473 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.3624 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.2205 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 0.6863 1.6064 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8645 2.0808 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 0.0735 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5446 -1.4287 0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4680 -2.1659 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 -2.3869 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -3.0748 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2515 -3.5516 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -3.3126 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 -2.6275 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 0.5134 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 1.0716 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1415 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.9409 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 1.8508 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.9186 -0.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5072 4.3202 0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3645 5.3943 -0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9727 5.3255 -1.5069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2185 6.2872 -2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 7.3939 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 7.9137 -2.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 8.2215 -3.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6430 -1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.5410 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.4960 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.5304 -1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0154 3.0584 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7042 4.0660 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 4.7065 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 4.3522 -3.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 3.0073 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.8737 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 2.0213 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 0.4952 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1810 -0.1090 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4611 0.6486 1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1047 0.7530 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4467 1.9647 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -0.3526 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -1.4605 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -1.5119 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -2.5954 -0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7762 -3.3937 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -4.7727 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6769 -5.1661 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -8.3013 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -8.8016 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -7.6280 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 -6.8719 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -6.2315 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -3.5513 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -5.0744 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -5.9674 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -4.7248 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.3030 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -6.3245 1.0680 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 11.8990 -4.0943 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.6598 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -2.4600 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1040 1.9482 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 0.2778 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 1.4056 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 1.1558 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.8431 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 4.4688 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 4.4579 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 5.4140 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 6.3617 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 5.3962 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 4.3194 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 7.7028 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 8.5578 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 9.2557 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 7.7230 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 2.4918 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 3.6365 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 4.5294 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1 0 0 0 0 63136 1 0 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 67139 1 0 0 0 0 M END 3D MOL for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)RDKit 3D 139140 0 0 0 0 0 0 0 0999 V2000 -6.1145 -7.9537 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -6.8282 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -5.8141 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -5.8236 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -5.3655 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -5.5633 -1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -4.6228 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -4.8783 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -4.0329 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6866 -4.4687 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.6689 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -5.8024 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.6252 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.5784 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.8997 2.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.1255 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0089 -1.9692 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2905 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7495 0.9071 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.2895 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.9473 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.3624 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.2205 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 0.6863 1.6064 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8645 2.0808 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 0.0735 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5446 -1.4287 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4680 -2.1659 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 -2.3869 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -3.0748 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2515 -3.5516 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -3.3126 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 -2.6275 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 0.5134 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 1.0716 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1415 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.9409 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 1.8508 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.9186 -0.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5072 4.3202 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 5.3943 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 5.3255 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 6.2872 -2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 7.3939 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 7.9137 -2.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 8.2215 -3.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6430 -1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.5410 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.4960 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.5304 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 3.0584 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7042 4.0660 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 4.7065 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 4.3522 -3.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 3.0073 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.8737 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 2.0213 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 0.4952 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1810 -0.1090 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4611 0.6486 1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1047 0.7530 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4467 1.9647 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -0.3526 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -1.4605 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -1.5119 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -2.5954 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -3.3937 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -4.7727 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6769 -5.1661 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -8.3013 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -8.8016 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -7.6280 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 -6.8719 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -6.2315 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -3.5513 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -5.0744 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -5.9674 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -4.7248 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.3030 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -6.3245 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -2.3189 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -1.1158 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -2.3993 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -1.3711 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -2.7490 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.2667 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 1.9986 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7545 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 3.0683 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.6787 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 2.5417 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -0.8787 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 0.0994 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 2.7248 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 2.1000 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 2.5194 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.2283 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -1.6871 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 -1.8489 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1180 -2.0380 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -3.2592 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 -4.0943 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.6598 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -2.4600 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1040 1.9482 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 0.2778 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 1.4056 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 1.1558 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.8431 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 4.4688 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 4.4579 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 5.4140 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 6.3617 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 5.3962 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 4.3194 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 7.7028 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 8.5578 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 9.2557 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 7.7230 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 2.4918 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 3.6365 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 4.5294 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.0706 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 3.5977 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 3.8825 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 0.5358 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 -1.1716 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -0.0253 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 -0.0002 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0982 1.2280 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2763 -0.2577 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.4050 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5381 2.2266 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 1.8483 3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0500 2.8089 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.0752 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -2.1576 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -3.1837 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 -2.8668 1.4067 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 18 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 44 46 1 0 39 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 51 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 58 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 3 1 0 33 28 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 4 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 6 12 80 1 0 13 81 1 0 16 82 1 1 17 83 1 0 17 84 1 0 17 85 1 0 18 86 1 6 19 87 1 0 20 88 1 0 22 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 24 93 1 1 25 94 1 0 25 95 1 0 25 96 1 0 26 97 1 6 27 98 1 0 27 99 1 0 29100 1 0 30101 1 0 31102 1 0 32103 1 0 33104 1 0 35105 1 0 35106 1 0 35107 1 0 36108 1 0 39109 1 6 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 50121 1 0 50122 1 0 51123 1 6 54124 1 0 55125 1 0 58126 1 6 59127 1 0 59128 1 0 60129 1 1 61130 1 0 61131 1 0 61132 1 0 62133 1 0 62134 1 0 62135 1 0 63136 1 0 66137 1 0 66138 1 0 67139 1 0 M END 3D SDF for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)Mrv1652307042106593D 139140 0 0 0 0 999 V2000 -6.1145 -7.9537 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -6.8282 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -5.8141 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -5.8236 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -5.3655 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -5.5633 -1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -4.6228 0.7276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6099 -4.8783 1.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4310 -4.0329 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6866 -4.4687 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.6689 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -5.8024 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.6252 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.5784 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.8997 2.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.1255 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0089 -1.9692 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2905 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7495 0.9071 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.2895 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.9473 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.3624 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.2205 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 0.6863 1.6064 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8645 2.0808 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 0.0735 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5446 -1.4287 0.8586 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4680 -2.1659 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 -2.3869 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -3.0748 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2515 -3.5516 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -3.3126 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 -2.6275 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 0.5134 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 1.0716 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1415 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.9409 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 1.8508 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.9186 -0.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5072 4.3202 0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3645 5.3943 -0.8479 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9727 5.3255 -1.5069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2185 6.2872 -2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 7.3939 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 7.9137 -2.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 8.2215 -3.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6430 -1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.5410 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.4960 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.5304 -1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0154 3.0584 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7042 4.0660 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 4.7065 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 4.3522 -3.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 3.0073 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.8737 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 2.0213 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 0.4952 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1810 -0.1090 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4611 0.6486 1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1047 0.7530 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4467 1.9647 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -0.3526 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -1.4605 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -1.5119 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -2.5954 -0.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7762 -3.3937 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -4.7727 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6769 -5.1661 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -8.3013 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -8.8016 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -7.6280 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 -6.8719 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -6.2315 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -3.5513 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -5.0744 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -5.9674 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -4.7248 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.3030 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -6.3245 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -2.3189 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -1.1158 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -2.3993 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -1.3711 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -2.7490 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.2667 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 1.9986 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7545 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 3.0683 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.6787 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 2.5417 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -0.8787 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 0.0994 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 2.7248 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 2.1000 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 2.5194 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.2283 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -1.6871 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 -1.8489 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1180 -2.0380 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -3.2592 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 -4.0943 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.6598 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -2.4600 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1040 1.9482 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 0.2778 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 1.4056 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 1.1558 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.8431 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 4.4688 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 4.4579 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 5.4140 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 6.3617 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 5.3962 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 4.3194 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 7.7028 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 8.5578 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 9.2557 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 7.7230 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 2.4918 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 3.6365 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 4.5294 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.0706 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 3.5977 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 3.8825 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 0.5358 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 -1.1716 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -0.0253 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 -0.0002 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0982 1.2280 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2763 -0.2577 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.4050 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5381 2.2266 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 1.8483 3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0500 2.8089 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.0752 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -2.1576 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -3.1837 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 -2.8668 1.4067 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 18 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 3 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 39 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 51 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 1 0 0 0 0 60 62 1 0 0 0 0 58 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 3 1 0 0 0 0 33 28 1 0 0 0 0 1 70 1 0 0 0 0 1 71 1 0 0 0 0 1 72 1 0 0 0 0 2 73 1 0 0 0 0 4 74 1 0 0 0 0 7 75 1 0 0 0 0 7 76 1 0 0 0 0 8 77 1 0 0 0 0 8 78 1 0 0 0 0 9 79 1 6 0 0 0 12 80 1 0 0 0 0 13 81 1 0 0 0 0 16 82 1 1 0 0 0 17 83 1 0 0 0 0 17 84 1 0 0 0 0 17 85 1 0 0 0 0 18 86 1 6 0 0 0 19 87 1 0 0 0 0 20 88 1 0 0 0 0 22 89 1 0 0 0 0 22 90 1 0 0 0 0 22 91 1 0 0 0 0 23 92 1 0 0 0 0 24 93 1 1 0 0 0 25 94 1 0 0 0 0 25 95 1 0 0 0 0 25 96 1 0 0 0 0 26 97 1 6 0 0 0 27 98 1 0 0 0 0 27 99 1 0 0 0 0 29100 1 0 0 0 0 30101 1 0 0 0 0 31102 1 0 0 0 0 32103 1 0 0 0 0 33104 1 0 0 0 0 35105 1 0 0 0 0 35106 1 0 0 0 0 35107 1 0 0 0 0 36108 1 0 0 0 0 39109 1 6 0 0 0 40110 1 0 0 0 0 40111 1 0 0 0 0 41112 1 0 0 0 0 41113 1 0 0 0 0 42114 1 0 0 0 0 42115 1 0 0 0 0 45116 1 0 0 0 0 45117 1 0 0 0 0 46118 1 0 0 0 0 46119 1 0 0 0 0 47120 1 0 0 0 0 50121 1 0 0 0 0 50122 1 0 0 0 0 51123 1 6 0 0 0 54124 1 0 0 0 0 55125 1 0 0 0 0 58126 1 6 0 0 0 59127 1 0 0 0 0 59128 1 0 0 0 0 60129 1 1 0 0 0 61130 1 0 0 0 0 61131 1 0 0 0 0 61132 1 0 0 0 0 62133 1 0 0 0 0 62134 1 0 0 0 0 62135 1 0 0 0 0 63136 1 0 0 0 0 66137 1 0 0 0 0 66138 1 0 0 0 0 67139 1 0 0 0 0 M END > <DATABASE_ID> NP0013810 > <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])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([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])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1 > <INCHI_KEY> JWJFTKPARURZJD-FZDKCKJMSA-N > <FORMULA> C47H70N10O12 > <MOLECULAR_WEIGHT> 967.135 > <EXACT_MASS> 966.517467734 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 139 > <JCHEM_AVERAGE_POLARIZABILITY> 104.37095185539101 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid > <ALOGPS_LOGP> 0.87 > <JCHEM_LOGP> -2.3846307576900476 > <ALOGPS_LOGS> -5.09 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.6917316339530033 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.081462427670477 > <JCHEM_PKA_STRONGEST_BASIC> 10.844389008479354 > <JCHEM_POLAR_SURFACE_AREA> 351.9299999999999 > <JCHEM_REFRACTIVITY> 254.99010000000024 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.90e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2Z,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-8-(2-methylpropyl)-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 NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)RDKit 3D 139140 0 0 0 0 0 0 0 0999 V2000 -6.1145 -7.9537 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -6.8282 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -5.8141 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -5.8236 -1.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 -5.3655 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -5.5633 -1.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -4.6228 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6099 -4.8783 1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -4.0329 0.9882 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6866 -4.4687 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.6689 2.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 -5.8024 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6755 -2.6252 1.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -1.5784 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.8997 2.5251 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -1.1255 1.1238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0089 -1.9692 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 0.2905 0.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7495 0.9071 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.2895 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 0.9473 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.3624 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 0.2205 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5745 0.6863 1.6064 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8645 2.0808 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 0.0735 0.6265 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5446 -1.4287 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4680 -2.1659 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7432 -2.3869 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -3.0748 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2515 -3.5516 -1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -3.3126 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0561 -2.6275 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 0.5134 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5519 1.0716 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.1415 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.9409 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 1.8508 1.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.9186 -0.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5072 4.3202 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 5.3943 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 5.3255 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 6.2872 -2.5254 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 7.3939 -2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 7.9137 -2.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0661 8.2215 -3.8706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 2.6430 -1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.5410 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.4960 -2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 3.5304 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 3.0584 -1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7042 4.0660 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6972 4.7065 -1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 4.3522 -3.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6928 3.0073 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.8737 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 2.0213 2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 0.4952 0.3922 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1810 -0.1090 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4611 0.6486 1.3189 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1047 0.7530 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4467 1.9647 2.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -0.3526 0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 -1.4605 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6216 -1.5119 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 -2.5954 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 -3.3937 0.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -4.7727 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6769 -5.1661 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -8.3013 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -8.8016 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2257 -7.6280 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3939 -6.8719 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -6.2315 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -3.5513 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -5.0744 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -5.9674 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 -4.7248 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.3030 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -6.3245 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -2.3189 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -1.1158 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -2.3993 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -1.3711 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -2.7490 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.2667 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7884 1.9986 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 -0.7545 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 3.0683 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2368 2.6787 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 2.5417 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -0.8787 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 0.0994 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3245 2.7248 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6998 2.1000 2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 2.5194 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3102 0.2283 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7797 -1.6871 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5123 -1.8489 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1180 -2.0380 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6546 -3.2592 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8990 -4.0943 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -3.6598 -3.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0277 -2.4600 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1040 1.9482 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 0.2778 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5293 1.4056 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 1.1558 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 2.8431 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 4.4688 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 4.4579 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 5.4140 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 6.3617 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 5.3962 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 4.3194 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 7.7028 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 8.5578 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 9.2557 -3.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 7.7230 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 2.4918 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 3.6365 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 4.5294 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0174 2.0706 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 3.5977 -4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 3.8825 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 0.5358 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 -1.1716 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -0.0253 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 -0.0002 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0982 1.2280 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2763 -0.2577 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5383 1.4050 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5381 2.2266 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0474 1.8483 3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0500 2.8089 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.0752 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -2.1576 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -3.1837 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 -2.8668 1.4067 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 18 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 2 3 44 45 1 0 44 46 1 0 39 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 51 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 58 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 3 1 0 33 28 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 4 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 6 12 80 1 0 13 81 1 0 16 82 1 1 17 83 1 0 17 84 1 0 17 85 1 0 18 86 1 6 19 87 1 0 20 88 1 0 22 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 24 93 1 1 25 94 1 0 25 95 1 0 25 96 1 0 26 97 1 6 27 98 1 0 27 99 1 0 29100 1 0 30101 1 0 31102 1 0 32103 1 0 33104 1 0 35105 1 0 35106 1 0 35107 1 0 36108 1 0 39109 1 6 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 45116 1 0 45117 1 0 46118 1 0 46119 1 0 47120 1 0 50121 1 0 50122 1 0 51123 1 6 54124 1 0 55125 1 0 58126 1 6 59127 1 0 59128 1 0 60129 1 1 61130 1 0 61131 1 0 61132 1 0 62133 1 0 62134 1 0 62135 1 0 63136 1 0 66137 1 0 66138 1 0 67139 1 0 M END PDB for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)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 -6.114 -7.954 -1.412 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.445 -6.828 -0.497 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.569 -5.814 -0.327 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.329 -5.824 -1.022 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.078 -5.365 -0.561 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.025 -5.563 -1.226 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.897 -4.623 0.728 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.610 -4.878 1.411 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.431 -4.033 0.988 0.00 0.00 C+0 HETATM 10 C UNK 0 0.687 -4.469 1.888 0.00 0.00 C+0 HETATM 11 O UNK 0 1.308 -3.669 2.621 0.00 0.00 O+0 HETATM 12 O UNK 0 1.062 -5.802 1.926 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.676 -2.625 1.017 0.00 0.00 N+0 HETATM 14 C UNK 0 0.084 -1.578 1.552 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.407 -0.900 2.525 0.00 0.00 O+0 HETATM 16 C UNK 0 1.439 -1.125 1.124 0.00 0.00 C+0 HETATM 17 C UNK 0 2.009 -1.969 0.003 0.00 0.00 C+0 HETATM 18 C UNK 0 1.405 0.291 0.599 0.00 0.00 C+0 HETATM 19 C UNK 0 2.749 0.907 0.714 0.00 0.00 C+0 HETATM 20 C UNK 0 3.850 0.290 1.020 0.00 0.00 C+0 HETATM 21 C UNK 0 5.185 0.947 1.125 0.00 0.00 C+0 HETATM 22 C UNK 0 5.305 2.362 0.812 0.00 0.00 C+0 HETATM 23 C UNK 0 6.214 0.221 1.452 0.00 0.00 C+0 HETATM 24 C UNK 0 7.574 0.686 1.606 0.00 0.00 C+0 HETATM 25 C UNK 0 7.864 2.081 1.992 0.00 0.00 C+0 HETATM 26 C UNK 0 8.569 0.074 0.627 0.00 0.00 C+0 HETATM 27 C UNK 0 8.545 -1.429 0.859 0.00 0.00 C+0 HETATM 28 C UNK 0 9.468 -2.166 -0.019 0.00 0.00 C+0 HETATM 29 C UNK 0 10.743 -2.387 0.404 0.00 0.00 C+0 HETATM 30 C UNK 0 11.625 -3.075 -0.399 0.00 0.00 C+0 HETATM 31 C UNK 0 11.252 -3.552 -1.631 0.00 0.00 C+0 HETATM 32 C UNK 0 9.948 -3.313 -2.038 0.00 0.00 C+0 HETATM 33 C UNK 0 9.056 -2.628 -1.247 0.00 0.00 C+0 HETATM 34 O UNK 0 9.829 0.513 0.980 0.00 0.00 O+0 HETATM 35 C UNK 0 10.552 1.072 -0.054 0.00 0.00 C+0 HETATM 36 N UNK 0 0.490 1.141 1.326 0.00 0.00 N+0 HETATM 37 C UNK 0 -0.532 1.941 0.775 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.720 1.851 1.245 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.370 2.919 -0.342 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.507 4.320 0.210 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.365 5.394 -0.848 0.00 0.00 C+0 HETATM 42 C UNK 0 0.973 5.325 -1.507 0.00 0.00 C+0 HETATM 43 N UNK 0 1.218 6.287 -2.525 0.00 0.00 N+0 HETATM 44 C UNK 0 0.644 7.394 -2.764 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.425 7.914 -2.004 0.00 0.00 N+0 HETATM 46 N UNK 0 1.066 8.222 -3.871 0.00 0.00 N+0 HETATM 47 N UNK 0 -1.194 2.643 -1.476 0.00 0.00 N+0 HETATM 48 C UNK 0 -2.587 2.541 -1.546 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.088 1.496 -2.089 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.580 3.530 -1.052 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.015 3.058 -1.295 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.704 4.066 -2.139 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.697 4.707 -1.710 0.00 0.00 O+0 HETATM 54 O UNK 0 -5.291 4.352 -3.434 0.00 0.00 O+0 HETATM 55 N UNK 0 -5.693 3.007 -0.017 0.00 0.00 N+0 HETATM 56 C UNK 0 -5.763 1.874 0.828 0.00 0.00 C+0 HETATM 57 O UNK 0 -5.508 2.021 2.076 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.113 0.495 0.392 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.181 -0.109 1.300 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.461 0.649 1.319 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.105 0.753 -0.047 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.447 1.965 2.017 0.00 0.00 C+0 HETATM 63 N UNK 0 -4.939 -0.353 0.340 0.00 0.00 N+0 HETATM 64 C UNK 0 -4.726 -1.460 -0.489 0.00 0.00 C+0 HETATM 65 O UNK 0 -3.622 -1.512 -1.135 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.658 -2.595 -0.699 0.00 0.00 C+0 HETATM 67 N UNK 0 -5.776 -3.394 0.487 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.002 -4.773 0.584 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.677 -5.166 1.604 0.00 0.00 O+0 HETATM 70 H UNK 0 -5.080 -8.301 -1.176 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.777 -8.802 -1.253 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.226 -7.628 -2.466 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.394 -6.872 0.007 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.382 -6.231 -2.001 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.049 -3.551 0.607 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.694 -5.074 1.402 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.374 -5.967 1.305 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.753 -4.725 2.500 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.104 -4.303 -0.060 0.00 0.00 H+0 HETATM 80 H UNK 0 1.165 -6.324 1.068 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.594 -2.319 0.555 0.00 0.00 H+0 HETATM 82 H UNK 0 2.061 -1.116 2.035 0.00 0.00 H+0 HETATM 83 H UNK 0 1.187 -2.399 -0.631 0.00 0.00 H+0 HETATM 84 H UNK 0 2.610 -1.371 -0.731 0.00 0.00 H+0 HETATM 85 H UNK 0 2.690 -2.749 0.395 0.00 0.00 H+0 HETATM 86 H UNK 0 1.181 0.267 -0.488 0.00 0.00 H+0 HETATM 87 H UNK 0 2.788 1.999 0.528 0.00 0.00 H+0 HETATM 88 H UNK 0 3.805 -0.755 1.206 0.00 0.00 H+0 HETATM 89 H UNK 0 4.942 3.068 1.585 0.00 0.00 H+0 HETATM 90 H UNK 0 6.237 2.679 0.299 0.00 0.00 H+0 HETATM 91 H UNK 0 4.545 2.542 -0.035 0.00 0.00 H+0 HETATM 92 H UNK 0 6.011 -0.879 1.628 0.00 0.00 H+0 HETATM 93 H UNK 0 7.910 0.099 2.580 0.00 0.00 H+0 HETATM 94 H UNK 0 8.325 2.725 1.208 0.00 0.00 H+0 HETATM 95 H UNK 0 8.700 2.100 2.789 0.00 0.00 H+0 HETATM 96 H UNK 0 7.023 2.519 2.532 0.00 0.00 H+0 HETATM 97 H UNK 0 8.310 0.228 -0.419 0.00 0.00 H+0 HETATM 98 H UNK 0 8.780 -1.687 1.903 0.00 0.00 H+0 HETATM 99 H UNK 0 7.512 -1.849 0.664 0.00 0.00 H+0 HETATM 100 H UNK 0 11.118 -2.038 1.377 0.00 0.00 H+0 HETATM 101 H UNK 0 12.655 -3.259 -0.068 0.00 0.00 H+0 HETATM 102 H UNK 0 11.899 -4.094 -2.299 0.00 0.00 H+0 HETATM 103 H UNK 0 9.571 -3.660 -3.006 0.00 0.00 H+0 HETATM 104 H UNK 0 8.028 -2.460 -1.610 0.00 0.00 H+0 HETATM 105 H UNK 0 10.104 1.948 -0.526 0.00 0.00 H+0 HETATM 106 H UNK 0 10.853 0.278 -0.789 0.00 0.00 H+0 HETATM 107 H UNK 0 11.529 1.406 0.397 0.00 0.00 H+0 HETATM 108 H UNK 0 0.607 1.156 2.373 0.00 0.00 H+0 HETATM 109 H UNK 0 0.708 2.843 -0.665 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.350 4.469 0.883 0.00 0.00 H+0 HETATM 111 H UNK 0 0.405 4.458 0.869 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.204 5.414 -1.547 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.377 6.362 -0.255 0.00 0.00 H+0 HETATM 114 H UNK 0 1.815 5.396 -0.768 0.00 0.00 H+0 HETATM 115 H UNK 0 1.056 4.319 -1.992 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.415 7.703 -2.197 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.255 8.558 -1.186 0.00 0.00 H+0 HETATM 118 H UNK 0 1.160 9.256 -3.752 0.00 0.00 H+0 HETATM 119 H UNK 0 1.260 7.723 -4.761 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.675 2.492 -2.402 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.412 3.636 0.039 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.432 4.529 -1.508 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.017 2.071 -1.806 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.912 3.598 -4.018 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.160 3.882 0.303 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.631 0.536 -0.616 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.335 -1.172 1.144 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.741 -0.025 2.341 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.184 -0.000 1.912 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.098 1.228 0.095 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.276 -0.258 -0.440 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.538 1.405 -0.740 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.538 2.227 2.196 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.047 1.848 3.052 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.050 2.809 1.456 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.164 -0.075 1.022 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.668 -2.158 -0.916 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.351 -3.184 -1.585 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.676 -2.867 1.407 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 1 3 73 CONECT 3 2 4 68 CONECT 4 3 5 74 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 75 76 CONECT 8 7 9 77 78 CONECT 9 8 10 13 79 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 80 CONECT 13 9 14 81 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 82 CONECT 17 16 83 84 85 CONECT 18 16 19 36 86 CONECT 19 18 20 87 CONECT 20 19 21 88 CONECT 21 20 22 23 CONECT 22 21 89 90 91 CONECT 23 21 24 92 CONECT 24 23 25 26 93 CONECT 25 24 94 95 96 CONECT 26 24 27 34 97 CONECT 27 26 28 98 99 CONECT 28 27 29 33 CONECT 29 28 30 100 CONECT 30 29 31 101 CONECT 31 30 32 102 CONECT 32 31 33 103 CONECT 33 32 28 104 CONECT 34 26 35 CONECT 35 34 105 106 107 CONECT 36 18 37 108 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 109 CONECT 40 39 41 110 111 CONECT 41 40 42 112 113 CONECT 42 41 43 114 115 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 116 117 CONECT 46 44 118 119 CONECT 47 39 48 120 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 121 122 CONECT 51 50 52 55 123 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 124 CONECT 55 51 56 125 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 126 CONECT 59 58 60 127 128 CONECT 60 59 61 62 129 CONECT 61 60 130 131 132 CONECT 62 60 133 134 135 CONECT 63 58 64 136 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 137 138 CONECT 67 66 68 139 CONECT 68 67 69 3 CONECT 69 68 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 2 CONECT 74 4 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 8 CONECT 79 9 CONECT 80 12 CONECT 81 13 CONECT 82 16 CONECT 83 17 CONECT 84 17 CONECT 85 17 CONECT 86 18 CONECT 87 19 CONECT 88 20 CONECT 89 22 CONECT 90 22 CONECT 91 22 CONECT 92 23 CONECT 93 24 CONECT 94 25 CONECT 95 25 CONECT 96 25 CONECT 97 26 CONECT 98 27 CONECT 99 27 CONECT 100 29 CONECT 101 30 CONECT 102 31 CONECT 103 32 CONECT 104 33 CONECT 105 35 CONECT 106 35 CONECT 107 35 CONECT 108 36 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 42 CONECT 116 45 CONECT 117 45 CONECT 118 46 CONECT 119 46 CONECT 120 47 CONECT 121 50 CONECT 122 50 CONECT 123 51 CONECT 124 54 CONECT 125 55 CONECT 126 58 CONECT 127 59 CONECT 128 59 CONECT 129 60 CONECT 130 61 CONECT 131 61 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 62 CONECT 136 63 CONECT 137 66 CONECT 138 66 CONECT 139 67 MASTER 0 0 0 0 0 0 0 0 139 0 280 0 END SMILES for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)[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])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([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])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR)InChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1 3D Structure for NP0013810 ([Gly¹,D-Asp3,Dhb7]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C47H70N10O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 967.1350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 966.51747 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2Z,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2Z,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-19-methyl-8-(2-methylpropyl)-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 | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)\C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=C\C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C47H70N10O12/c1-8-31-42(62)51-25-40(60)54-35(21-26(2)3)44(64)57-36(46(67)68)24-39(59)53-33(15-12-20-50-47(48)49)43(63)55-32(29(6)41(61)56-34(45(65)66)18-19-38(58)52-31)17-16-27(4)22-28(5)37(69-7)23-30-13-10-9-11-14-30/h8-11,13-14,16-17,22,26,28-29,32-37H,12,15,18-21,23-25H2,1-7H3,(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,63)(H,56,61)(H,57,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,27-22+,31-8-/t28-,29-,32-,33-,34+,35-,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JWJFTKPARURZJD-FZDKCKJMSA-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 | NPA027486 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 146683799 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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