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BioLiP

PDB CCD ID: HOP
Number of entries in BioLiP: 6
Chemical formula: C23 H27 N O4
InChI: 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: OBWILOKKNDYPLX-HBMCJLEFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
Name:(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL;
OXY-COPE-HAPTEN
DrugBank: DB07909
ZINC: ZINC000006582201
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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