WZQ
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}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide |
| Formula: | C21 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 433.568 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}-[2-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H31N5O3S/c27-19(6-2-1-5-18-20-16(13-30-18)25-21(28)26-20)23-8-7-22-11-15-10-14-4-3-9-29-17(14)12-24-15/h10,12,16,18,20,22H,1-9,11,13H2,(H,23,27)(H2,25,26,28)/t16-,18-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | MHAGGLFGLHLTFP-QRFRQXIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNCc3cc4CCCOc4cn3 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCNCc3cc4CCCOc4cn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c2c(cnc1CNCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)OCCC2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2c(cnc1CNCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)OCCC2 |
