PRD_000944
Summary
| Name: | N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide |
| Formula: | C31 H36 Cl N3 O4 |
| Formal charge: | 0 |
| Fomular weight: | 550.088 |
| Component type: | PEPTIDE-LIKE |
| Polymer sequences: | 02Q, THR, HPE, 02R |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | single molecule |
| Families: | FAM_000223 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide |
| OpenEye OEToolkits | 1.7.2 | (2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccccc1CNC(=O)C(NC(=O)C(NC(=O)CCc2ccccc2C)C(O)C)CCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1 |
| InChIKey | InChI | 1.03 | PBDVPZRRBJJONI-RVBRUHEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](NC(=O)CCc1ccccc1C)C(=O)N[CH](CCc2ccccc2)C(=O)NCc3ccccc3Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl |
| SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccccc1CCC(=O)NC(C(C)O)C(=O)NC(CCc2ccccc2)C(=O)NCc3ccccc3Cl |
