WG0
Summary
| Name: | [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid |
| Formula: | C19 H17 Cl N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 400.882 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21 |
| InChI | InChI | 1.06 | InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | LJOSBOOJFIRCSO-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(O)=O)N=C(c4ccc(Cl)cc4)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)O)c4ccc(cc4)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)O)c4ccc(cc4)Cl)C |
