K9R
Summary
| Name: | 5-[(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]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide |
| Formula: | C23 H29 N3 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 507.689 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[(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]-~{N}-[(1~{R},3~{S})-3-[3,5-bis(sulfanylmethyl)phenyl]-2,4-bis(oxidanylidene)cyclopentyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H29N3O4S3/c27-17-8-15(22(29)20(17)14-6-12(9-31)5-13(7-14)10-32)24-19(28)4-2-1-3-18-21-16(11-33-18)25-23(30)26-21/h5-7,15-16,18,20-21,31-32H,1-4,8-11H2,(H,24,28)(H2,25,26,30)/t15-,16+,18+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.06 | UYYZXEJGUBQKBA-JSCGBJRHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | SCc1cc(CS)cc(c1)[C@H]2C(=O)C[C@@H](NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)C2=O |
| SMILES | CACTVS | 3.385 | SCc1cc(CS)cc(c1)[CH]2C(=O)C[CH](NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1CS)[C@H]2C(=O)C[C@H](C2=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)CS |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(cc1CS)C2C(=O)CC(C2=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)CS |
