HOP
Summary
| Name: | (1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL |
| Synonyms: | OXY-COPE-HAPTEN |
| Formula: | C23 H27 N O4 |
| Formal charge: | 0 |
| Formula weight: | 381.465 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-[({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}carbonyl)amino]butanoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenyl-cyclohexyl]phenyl]carbonylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3 |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | OBWILOKKNDYPLX-HBMCJLEFSA-N |
