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| Ligand ID | RLZ |
| InChI | InChI=1S/C58H72N8O12/c1-35-14-13-15-37(3)78-54(70)33-47(38-19-21-41(67)22-20-38)63-57(72)49(29-39-34-60-44-17-10-9-16-43(39)44)66(4)58(73)46(62-56(71)36(2)28-35)18-11-12-27-59-52(68)25-26-53(69)61-48-32-42(74-5)23-24-45(48)65-64-40-30-50(75-6)55(77-8)51(31-40)76-7/h9-10,14,16-17,19-24,30-32,34,36-37,46-47,49,60,67H,11-13,15,18,25-29,33H2,1-8H3,(H,59,68)(H,61,69)(H,62,71)(H,63,72)/b35-14+,65-64-/t36-,37-,46-,47+,49+/m0/s1 |
| InChIKey | NHSDRYIAMSCFAB-MHSPIPMPSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COc1ccc(N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)CCC(=O)NCCCC[CH]3NC(=O)[CH](C)CC(=CCC[CH](C)OC(=O)C[CH](NC(=O)[CH](Cc4c[nH]c5ccccc45)N(C)C3=O)c6ccc(O)cc6)C)c1 | | CACTVS 3.385 | COc1ccc(N=Nc2cc(OC)c(OC)c(OC)c2)c(NC(=O)CCC(=O)NCCCC[C@@H]3NC(=O)[C@@H](C)CC(=C/CC[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc4c[nH]c5ccccc45)N(C)C3=O)c6ccc(O)cc6)/C)c1 | | OpenEye OEToolkits 2.0.7 | CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCNC(=O)CCC(=O)Nc5cc(ccc5N=Nc6cc(c(c(c6)OC)OC)OC)OC)C)C | | OpenEye OEToolkits 2.0.7 | C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CCCCNC(=O)CCC(=O)Nc5cc(ccc5/N=N\c6cc(c(c(c6)OC)OC)OC)OC)C)\C |
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| Formula | C58 H72 N8 O12 |
| Name | ~{N}-[4-[(4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-2,6,9,12-tetrakis(oxidanylidene)-1-oxa-5,8,11-triazacyclononadec-15-en-10-yl]butyl]-~{N}'-[5-methoxy-2-[(~{Z})-(3,4,5-trimethoxyphenyl)diazenyl]phenyl]butanediamide;
cis-optoJASP-8;
trans-optoJASP-8 |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7ahq Chain D Residue 405
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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