0VF
Summary
| Name: | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid |
| Formula: | C25 H24 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 520.56 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 4-[[(3S)-1-[7-[(3,4-dimethoxyphenyl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-3-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | GRGCZORIQMQMAN-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC |
| SMILES | CACTVS | 3.370 | COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3 |
