KAW
Summary
| Name: | N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan |
| Formula: | C30 H31 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 529.584 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(5S)-5-benzamido-4,4-dihydroxy-6-phenyl-hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC(C(=O)O)Cc4c3ccccc3nc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3ccccc3)NC(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(CCC(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H31N3O6/c34-27(32-25(29(36)37)18-22-19-31-24-14-8-7-13-23(22)24)15-16-30(38,39)26(17-20-9-3-1-4-10-20)33-28(35)21-11-5-2-6-12-21/h1-14,19,25-26,31,38-39H,15-18H2,(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | YDVCMWDLPUDBQG-UIOOFZCWSA-N |
