166
Summary
| Name: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID |
| Synonyms: | GR166081 |
| Formula: | C22 H26 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 382.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-7-amino-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-imino-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(C2c1cc(ccc1CC2O)c3ccc(O)cc3)CCCCC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)CCCC[C@H]([C@@H]1[C@@H](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O |
| SMILES | CACTVS | 3.341 | NC(=N)CCCC[CH]([CH]1[CH](O)Cc2ccc(cc12)c3ccc(O)cc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccc3c(c2)[C@@H]([C@H](C3)O)[C@@H](CCCCC(=N)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2ccc3c(c2)C(C(C3)O)C(CCCCC(=N)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | ZSRRBAKATXAISL-LMNJBCLMSA-N |
