PRD_000277
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(1S)-1-(carboxymethyl)-3-chloro-2-oxopropyl]-L-valinamide |
| Formula: | C27 H35 Cl N4 O12 |
| Fomular weight: | 643.039 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, ASP, 0QE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000150 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-N-[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[[(3S)-5-chloranyl-1-oxidanyl-1,4-bis(oxidanylidene)pentan-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2S)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | ClCC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H35ClN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39) |
| InChIKey | InChI | 1.03 | GRXANEWUMQJHCJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CCl |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[CH](CC(O)=O)C(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(CC(=O)O)C(=O)CCl)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1 |
