7ZD
Summary
| Name: | (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide |
| Formula: | C26 H23 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 453.493 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-oxidanyl-~{N}-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H23N5O3/c32-24(12-17-5-2-1-3-6-17)25(33)28-14-18-7-4-8-20(11-18)31-26(34)21(16-29-31)23-13-19-15-27-10-9-22(19)30-23/h1-11,13,15-16,24,30,32,34H,12,14H2,(H,28,33)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | DVKKUFFDFYCKKJ-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4 |
| SMILES | CACTVS | 3.385 | O[CH](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C[C@@H](C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O |
