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| Ligand ID | GC0 |
| InChI | InChI=1S/C36H40N12O6/c1-6-46-25(11-18(3)43-46)33(51)41-35-39-23-13-20(31(37)49)15-27(53-5)29(23)45(35)10-8-9-22-17-54-28-16-21(32(38)50)14-24-30(28)48(22)36(40-24)42-34(52)26-12-19(4)44-47(26)7-2/h11-16,22H,6-10,17H2,1-5H3,(H2,37,49)(H2,38,50)(H,39,41,51)(H,40,42,52)/t22-/m0/s1 |
| InChIKey | NXSXSRGBZKGELX-QFIPXVFZSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[C@H]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C(N)=O | | ACDLabs 12.01 | Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc(OC)c2n1CCCC1COc2cc(cc3nc(NC(=O)c4cc(C)nn4CC)n1c23)C(N)=O)C(N)=O | | OpenEye OEToolkits 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCCC4COc5cc(cc6c5n4c(n6)NC(=O)c7cc(nn7CC)C)C(=O)N)OC)C(=O)N | | OpenEye OEToolkits 2.0.7 | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc(c3n2CCC[C@H]4COc5cc(cc6c5n4c(n6)NC(=O)c7cc(nn7CC)C)C(=O)N)OC)C(=O)N | | CACTVS 3.385 | CCn1nc(C)cc1C(=O)Nc2nc3cc(cc(OC)c3n2CCC[CH]4COc5cc(cc6nc(NC(=O)c7cc(C)nn7CC)n4c56)C(N)=O)C(N)=O |
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| Formula | C36 H40 N12 O6 |
| Name | (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7t9v Chain A Residue 402
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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