CX1
Summary
| Name: | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine |
| Formula: | C33 H35 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 613.66 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-L-tyrosine |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-4-yl)-2-phenylmethoxycarbonylamino-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2ncnc2)C)Cc3ccccc3)Cc4ccc(O)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 |
| SMILES | CACTVS | 3.341 | CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(=O)[CH](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)[C@H](Cc3c[nH]cn3)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C33H35N5O7/c1-38(31(41)27(18-25-19-34-21-35-25)37-33(44)45-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)30(40)36-28(32(42)43)16-23-12-14-26(39)15-13-23/h2-15,19,21,27-29,39H,16-18,20H2,1H3,(H,34,35)(H,36,40)(H,37,44)(H,42,43)/t27-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | CPZRYRVSOCXUSE-AWCRTANDSA-N |
