WKF
Summary
| Name: | 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide |
| Formula: | C35 H39 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 637.794 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H39N7O3S/c43-32(39-25-11-3-7-22-9-5-19-37-29(22)25)35(33(44)40-26-12-4-8-23-10-6-20-38-30(23)26)16-14-24(15-17-35)36-18-2-1-13-28-31-27(21-46-28)41-34(45)42-31/h3-12,19-20,24,27-28,31,36H,1-2,13-18,21H2,(H,39,43)(H,40,44)(H2,41,42,45)/t27-,28-,31-/m0/s1 |
| InChIKey | InChI | 1.06 | RCUCAUCKUVJHRT-QYDYLWNGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1N[C@H]2CS[C@@H](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[C@H]2N1 |
| SMILES | CACTVS | 3.385 | O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2cccnc2c(c1)NC(=O)C3(CCC(CC3)NCCCCC4C5C(CS4)NC(=O)N5)C(=O)Nc6cccc7c6nccc7 |
