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| Ligand ID | WWU |
| InChI | InChI=1S/C38H42N10O9/c1-6-23-31(56-19(3)41-23)35(52)45-37-43-25-15-21(33(39)50)17-27(54-5)29(25)47(37)11-8-9-12-48-30-26(16-22(34(40)51)18-28(30)55-14-10-13-49)44-38(48)46-36(53)32-24(7-2)42-20(4)57-32/h8-9,15-18,49H,6-7,10-14H2,1-5H3,(H2,39,50)(H2,40,51)(H,43,45,52)(H,44,46,53)/b9-8+ |
| InChIKey | KOGNEAQPTHRJQM-CMDGGOBGSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2C/C=C/Cn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N | | ACDLabs 12.01 | CCc1nc(C)oc1C(=O)Nc1nc2cc(cc(OCCCO)c2n1C\C=C\Cn1c2c(OC)cc(cc2nc1NC(=O)c1oc(C)nc1CC)C(N)=O)C(N)=O | | OpenEye OEToolkits 2.0.7 | CCc1c(oc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CC=CCn4c5c(cc(cc5OCCCO)C(=O)N)nc4NC(=O)c6c(nc(o6)C)CC)OC)C(=O)N | | CACTVS 3.385 | CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2CC=CCn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O | | CACTVS 3.385 | CCc1nc(C)oc1C(=O)Nc2nc3cc(cc(OC)c3n2C/C=C/Cn4c(NC(=O)c5oc(C)nc5CC)nc6cc(cc(OCCCO)c46)C(N)=O)C(N)=O |
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| Formula | C38 H42 N10 O9 |
| Name | 1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8sth Chain A Residue 401
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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