167
Summary
| Name: | 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID |
| Synonyms: | GR167088 |
| Formula: | C23 H28 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 396.479 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,7E)-7-amino-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]-7-iminoheptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-7-amino-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-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(C2c1ccc(cc1CC2O)c3cccc(OC)c3)CCCCC(=[N@H])N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.341 | COc1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COc1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | NMOUMGFCBOWPAB-RZUBCFFCSA-N |
