BD5
Summary
| Name: | N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine |
| Formula: | C35 H35 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 625.668 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-phenylmethoxycarbonylamino-propanoyl]amino]-3-phenyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(O)cc2)Cc3ccccc3)Cc4ccc(O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccc(cc3)O)NC(=O)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C35H35N3O8/c39-27-15-11-24(12-16-27)20-30(38-35(45)46-22-26-9-5-2-6-10-26)33(42)36-29(19-23-7-3-1-4-8-23)32(41)37-31(34(43)44)21-25-13-17-28(40)18-14-25/h1-18,29-31,39-40H,19-22H2,(H,36,42)(H,37,41)(H,38,45)(H,43,44)/t29-,30+,31-/m0/s1 |
| InChIKey | InChI | 1.03 | NYJFXELTSYMIOY-YPKYBTACSA-N |
