K9D
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-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
| Formula: | C33 H35 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 597.727 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-[6-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]ethyl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H35N5O4S/c39-28(11-4-3-10-27-30-25(19-43-27)35-33(42)36-30)34-15-17-38-31(40)23-9-5-8-22-26(13-12-24(29(22)23)32(38)41)37-16-14-20-6-1-2-7-21(20)18-37/h1-2,5-9,12-13,25,27,30H,3-4,10-11,14-19H2,(H,34,39)(H2,35,36,42)/t25-,27-,30-/m0/s1 |
| InChIKey | InChI | 1.06 | OIYWBNMJMDVZAF-XXJPWZBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6 |
| SMILES | CACTVS | 3.385 | O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN3C(=O)c4cccc5c(ccc(C3=O)c45)N6CCc7ccccc7C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O)N(C4=O)CCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)CCN(C2)c3ccc4c5c3cccc5C(=O)N(C4=O)CCNC(=O)CCCCC6C7C(CS6)NC(=O)N7 |
