A1H1Q
Summary
| Name: | ~{S}-[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl] 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carbothioate |
| Formula: | C41 H44 N8 O9 S3 |
| Formal charge: | 0 |
| Formula weight: | 889.031 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{S}-[(2~{S},3~{S})-2,3-bis(oxidanyl)-4-sulfanyl-butyl] 4-[[5-[[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-benzothiophen-2-yl]carbonylamino]-1-methyl-imidazole-2-carbothioate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C41H44N8O9S3/c1-47-18-24(43-36(52)7-5-11-58-32-16-27-26(15-31(32)57-3)40(55)49-10-4-6-25(49)17-42-27)14-28(47)38(53)44-23-8-9-33-22(12-23)13-34(61-33)39(54)46-35-19-48(2)37(45-35)41(56)60-21-30(51)29(50)20-59/h8-9,12-19,25,29-30,50-51,59H,4-7,10-11,20-21H2,1-3H3,(H,43,52)(H,44,53)(H,46,54) |
| InChIKey | InChI | 1.06 | KAPRUVBCCMGSEO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(c4)C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n7)C(=O)SC[C@@H](O)[C@H](O)CS |
| SMILES | CACTVS | 3.385 | COc1cc2C(=O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4cn(C)c(c4)C(=O)Nc5ccc6sc(cc6c5)C(=O)Nc7cn(C)c(n7)C(=O)SC[CH](O)[CH](O)CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)Nc4cn(c(n4)C(=O)SC[C@H]([C@@H](CS)O)O)C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cc1C(=O)Nc2ccc3c(c2)cc(s3)C(=O)Nc4cn(c(n4)C(=O)SCC(C(CS)O)O)C)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C=N6 |
