GR1
Summary
| Name: | 6-CARBAMIMIDOYL-2-[5-(3-DIETHYLCARBAMOYL-PHENYL)-2-HYDROXY-INDAN-1-YL]-HEXANOIC ACID |
| Synonyms: | GR179849 |
| Formula: | C27 H35 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 465.585 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,7E)-7-amino-2-{(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl}-7-iminoheptanoic acid |
| OpenEye OEToolkits | 1.5.0 | (2R)-7-amino-2-[(1S,2S)-5-[3-(diethylcarbamoyl)phenyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-7-imino-heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(CC)CC)c3cc(c1cc2c(cc1)C(C(C(=O)O)CCCCC(=[N@H])N)C(O)C2)ccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCN(CC)C(=O)c1cccc(c1)c2ccc3[C@@H]([C@@H](O)Cc3c2)[C@@H](CCCCC(N)=N)C(O)=O |
| SMILES | CACTVS | 3.341 | CCN(CC)C(=O)c1cccc(c1)c2ccc3[CH]([CH](O)Cc3c2)[CH](CCCCC(N)=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)C[C@@H]([C@H]3[C@@H](CCCCC(=N)N)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCN(CC)C(=O)c1cccc(c1)c2ccc3c(c2)CC(C3C(CCCCC(=N)N)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C27H35N3O4/c1-3-30(4-2)26(32)19-9-7-8-17(14-19)18-12-13-21-20(15-18)16-23(31)25(21)22(27(33)34)10-5-6-11-24(28)29/h7-9,12-15,22-23,25,31H,3-6,10-11,16H2,1-2H3,(H3,28,29)(H,33,34)/t22-,23+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | VACZRUKFUJTPNR-GIFXNVAJSA-N |
