A1AFG
Summary
| Name: | (3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-carboxylic acid |
| Formula: | C38 H38 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 658.812 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3M)-3-(1-{[(1r,3R,5S,7r)-adamantan-1-yl]methyl}-5-methyl-1H-pyrazol-4-yl)-6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}pyridine-2-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[1-(1-adamantylmethyl)-5-methyl-pyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]pyridine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c1ccc(nc1C(=O)O)N1CCc2cccc(c2C1)C(=O)Nc1nc2ccccc2s1 |
| InChI | InChI | 1.06 | InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45)/t23-,24-,25-,38+ |
| InChIKey | InChI | 1.06 | QCQQONWEDCOTBV-XBSKGOHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6 |
| SMILES | CACTVS | 3.385 | Cc1n(CC23CC4CC(CC(C4)C2)C3)ncc1c5ccc(nc5C(O)=O)N6CCc7cccc(C(=O)Nc8sc9ccccc9n8)c7C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc(nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cnn1CC23CC4CC(C2)CC(C4)C3)c5ccc(nc5C(=O)O)N6CCc7cccc(c7C6)C(=O)Nc8nc9ccccc9s8 |
