A1CCL
Summary
| Name: | (7S)-8-cyclopentyl-5-methyl-7-[(pyridin-2-yl)methyl]-2-{[5-(1H-tetrazol-5-yl)-1,3-thiazol-2-yl]amino}-7,8-dihydropteridin-6(5H)-one |
| Formula: | C22 H23 N11 O S |
| Formal charge: | 0 |
| Formula weight: | 489.556 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (7S)-8-cyclopentyl-5-methyl-7-[(pyridin-2-yl)methyl]-2-{[5-(1H-tetrazol-5-yl)-1,3-thiazol-2-yl]amino}-7,8-dihydropteridin-6(5H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (7~{R})-8-cyclopentyl-5-methyl-7-(pyridin-2-ylmethyl)-2-[[5-(1~{H}-1,2,3,4-tetrazol-5-yl)-1,3-thiazol-2-yl]amino]-7~{H}-pteridin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1C(Cc2ccccn2)N(C2CCCC2)c2nc(ncc2N1C)Nc1ncc(s1)c1nnn[NH]1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23N11OS/c1-32-16-11-24-21(27-22-25-12-17(35-22)18-28-30-31-29-18)26-19(16)33(14-7-2-3-8-14)15(20(32)34)10-13-6-4-5-9-23-13/h4-6,9,11-12,14-15H,2-3,7-8,10H2,1H3,(H,24,25,26,27)(H,28,29,30,31) |
| InChIKey | InChI | 1.06 | OOQOUJBOVBXCSX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@@H](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5sc(cn5)c6[nH]nnn6)ncc14 |
| SMILES | CACTVS | 3.385 | CN1C(=O)[CH](Cc2ccccn2)N(C3CCCC3)c4nc(Nc5sc(cn5)c6[nH]nnn6)ncc14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN1c2cnc(nc2N([C@@H](C1=O)Cc3ccccn3)C4CCCC4)Nc5ncc(s5)c6[nH]nnn6 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN1c2cnc(nc2N(C(C1=O)Cc3ccccn3)C4CCCC4)Nc5ncc(s5)c6[nH]nnn6 |
