1NK
Summary
| Name: | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| Formula: | C30 H31 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 557.597 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 2-[2-[(1-azanylisoquinolin-6-yl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxidanyl-butan-2-yl]carbamoyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N |
| InChI | InChI | 1.03 | InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1 |
| InChIKey | InChI | 1.03 | GCBXPOHPNDVIFD-HSZRJFAPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3 |
| SMILES | CACTVS | 3.370 | COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc4c(N)nccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc4c(c3)ccnc4N)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc4c(c3)ccnc4N)OC |
