PRD_000232
Summary
| Name: | N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide |
| Formula: | C15 H21 N3 O3 S |
| Formal charge: | 0 |
| Fomular weight: | 323.411 |
| Component type: | peptide-like |
| Polymer sequences: | BTP, ALA, GLY, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-2-benzyl-3-sulfanylpropanoyl]-L-alanylglycinamide |
| OpenEye OEToolkits | 1.6.1 | (2S)-N-[(2S)-1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)-3-sulfanyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)CNC(=O)C(NC(=O)C(CS)Cc1ccccc1)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)NCC(N)=O |
| SMILES | CACTVS | 3.352 | C[CH](NC(=O)[CH](CS)Cc1ccccc1)C(=O)NCC(N)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N3O3S/c1-10(14(20)17-8-13(16)19)18-15(21)12(9-22)7-11-5-3-2-4-6-11/h2-6,10,12,22H,7-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | AUJQAKJLNYFOHT-CMPLNLGQSA-N |
