PRD_000674
Summary
| Name: | CBZ-ASP-GLU-VAL-azaASP-EP-CO-N(CH2PH)2 |
| Formula: | C42 H50 N6 O14 |
| Fomular weight: | 862.878 |
| Component type: | peptide-like |
| Polymer sequences: | PHQ, ASP, GLU, VAL, MY1 |
| Non-polymer components: | |
| BIRD class: | Enzyme Inhibitor |
| Represented as: | polymer |
| Families: | FAM_001028 |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S,8R,11S)-8-(2-carboxyethyl)-5-(carboxymethyl)-14-[(3S)-4-(dibenzylamino)-3-hydroxy-4-oxobutanoyl]-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-[(3S)-4-[bis(phenylmethyl)amino]-3-oxidanyl-4-oxidanylidene-butanoyl]-2-(2-hydroxy-2-oxoethyl)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(N(Cc1ccccc1)Cc2ccccc2)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)CC(=O)O)CCC(=O)O)C(C)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C42H50N6O14/c1-26(2)37(45-38(57)30(18-19-34(51)52)43-39(58)31(20-35(53)54)44-42(61)62-25-29-16-10-5-11-17-29)40(59)46-48(24-36(55)56)33(50)21-32(49)41(60)47(22-27-12-6-3-7-13-27)23-28-14-8-4-9-15-28/h3-17,26,30-32,37,49H,18-25H2,1-2H3,(H,43,58)(H,44,61)(H,45,57)(H,46,59)(H,51,52)(H,53,54)(H,55,56) |
| InChIKey | InChI | 1.03 | YTJKQTGNPDHIOO-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)N(Cc2ccccc2)Cc3ccccc3 |
| 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)N(Cc2ccccc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)N(Cc1ccccc1)Cc2ccccc2)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)OCc3ccccc3 |
