PRD_002159
Summary
| Name: | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-L-prolinamide |
| Formula: | C26 H35 Cl N4 O7 |
| Fomular weight: | 551.032 |
| Component type: | peptide-like |
| Polymer sequences: | MSU, ALA, ALA, PRO, PCS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 1.9.2 | methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloranyl-3-oxidanylidene-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)(CCC(=O)OC)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)CCl)Cc1ccccc1)CCC2)C)C |
| InChI | InChI | 1.06 | InChI=1S/C26H35ClN4O7/c1-16(28-22(33)11-12-23(34)38-3)24(35)29-17(2)26(37)31-13-7-10-20(31)25(36)30-19(21(32)15-27)14-18-8-5-4-6-9-18/h4-6,8-9,16-17,19-20H,7,10-15H2,1-3H3,(H,28,33)(H,29,35)(H,30,36)/t16-,17-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | JAUSHYPNDJVUHD-ZULIPRJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl |
| SMILES | CACTVS | 3.385 | COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)NC(=O)CCC(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(=O)CCl)NC(=O)CCC(=O)OC |
