PRD_000673
Summary
| Name: | CBZ-ASP-GLU-VAL-azaASP-EP-COO-CH2PH |
| Formula: | C35 H43 N5 O15 |
| Fomular weight: | 773.74 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, MY2 |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001028 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-14-[(3R)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]-8-(2-carboxyethyl)-5-(carboxymethyl)-3,6,9,12-tetraoxo-1-phenyl-11-(propan-2-yl)-2-oxa-4,7,10,13,14-pentaazahexadecan-16-oic acid (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | (4S)-5-[[(2S)-1-[2-(2-hydroxy-2-oxoethyl)-2-[(3S)-3-oxidanyl-4-oxidanylidene-4-phenylmethoxy-butanoyl]hydrazinyl]-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 | O=C(OCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H43N5O15/c1-20(2)30(33(51)39-40(17-29(47)48)26(42)16-25(41)34(52)54-18-21-9-5-3-6-10-21)38-31(49)23(13-14-27(43)44)36-32(50)24(15-28(45)46)37-35(53)55-19-22-11-7-4-8-12-22/h3-12,20,23-25,30,41H,13-19H2,1-2H3,(H,36,50)(H,37,53)(H,38,49)(H,39,51)(H,43,44)(H,45,46)(H,47,48) |
| InChIKey | InChI | 1.03 | GBVXSYDAHUIHKK-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)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc2ccccc2 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)OCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)OCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc2ccccc2 |
