TI2
Summary
| Name: | (2-SULFANYL-3-PHENYLPROPANOYL)-PHE-TYR |
| Formula: | C27 H28 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 492.587 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine |
| OpenEye OEToolkits | 1.5.0 | (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccccc2)C(S)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](S)Cc3ccccc3 |
| 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](Cc3ccccc3)S |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)O)NC(=O)C(Cc3ccccc3)S |
| InChI | InChI | 1.03 | InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | GIVBBFGMRNXKPE-HJOGWXRNSA-N |
