K26
Summary
| Name: | N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID |
| Formula: | C25 H34 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 535.527 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-acetyl-L-isoleucyl-N-[(1R)-2-(4-hydroxyphenyl)-1-phosphonoethyl]-L-tyrosinamide |
| OpenEye OEToolkits | 1.6.1 | [(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O |
| SMILES | CACTVS | 3.352 | CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | ZFRNBYWFOLDQKG-FDMHNHSTSA-N |
