PH9
Summary
| Name: | (2Z)-2-[(1-ADAMANTYLCARBONYL)AMINO]-3-[4-(2-BROMOPHENOXY)PHENYL]PROP-2-ENOIC ACID |
| Formula: | C26 H28 Br N O4 |
| Formal charge: | 0 |
| Formula weight: | 498.409 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | O-(2-bromophenyl)-N-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]-D-tyrosine |
| OpenEye OEToolkits | 1.5.0 | 2-(1-adamantylcarbonylamino)-3-[4-(2-bromophenoxy)phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Brc5ccccc5Oc1ccc(cc1)CC(C(=O)O)NC(=O)C24CC3CC(CC(C2)C3)C4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@@H](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1ccc(Oc2ccccc2Br)cc1)NC(=O)C34CC5CC(CC(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)O)NC(=O)C34CC5CC(C3)CC(C5)C4)Br |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)O)NC(=O)C34CC5CC(C3)CC(C5)C4)Br |
| InChI | InChI | 1.03 | InChI=1S/C26H28BrNO4/c27-21-3-1-2-4-23(21)32-20-7-5-16(6-8-20)12-22(24(29)30)28-25(31)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,22H,9-15H2,(H,28,31)(H,29,30)/t17-,18+,19-,22?,26+ |
| InChIKey | InChI | 1.03 | SJHUUZUNPUEALW-ZDXWGTOVSA-N |
