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BioLiP

PDB CCD ID: HVJ
Number of entries in BioLiP: 1
Chemical formula: C17 H22 O2
InChI: InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1
InChIKey: KDZOUSULXZNDJH-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O)C
CACTVS 3.385CC(=C)[CH]1CCC(=C[CH]1c2c(C)cc(O)cc2O)C
ACDLabs 12.01c1(C)c(c(O)cc(c1)O)C2C(C(/C)=C)CCC(C)=C2
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
Name:(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
ChEMBL: CHEMBL3402654
ZINC: ZINC000035636061
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)(download the PDF file).
  • 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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