PRD_000331
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-alpha-aspartyl-L-alpha-glutamyl-L-valyl-L-aspartic acid |
| Formula: | C26 H34 N4 O12 |
| Fomular weight: | 594.568 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, ASA |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000262 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-D-alpha-aspartyl-L-alpha-glutamyl-N-[(2R)-1-carboxy-3-oxopropan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-3-methyl-1-[[(2S)-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-5-oxidanylidene-4-[[(2R)-4-oxidanyl-4-oxidanylidene-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(C=O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(=O)O)CCC(=O)O)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H34N4O12/c1-14(2)22(25(40)27-16(12-31)10-20(34)35)30-23(38)17(8-9-19(32)33)28-24(39)18(11-21(36)37)29-26(41)42-13-15-6-4-3-5-7-15/h3-7,12,14,16-18,22H,8-11,13H2,1-2H3,(H,27,40)(H,28,39)(H,29,41)(H,30,38)(H,32,33)(H,34,35)(H,36,37) |
| InChIKey | InChI | 1.03 | QHLKOSYBUIXADG-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 |
| 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 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)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)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1 |
