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BioLiP

PDB CCD ID: HVD
Number of entries in BioLiP: 6
Chemical formula: C21 H30 O2
InChI: InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
CACTVS 3.385CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
ACDLabs 12.01C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
OpenEye OEToolkits 2.0.6CCCCCc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
Name:(1'R,2'R)-5'-methyl-6-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol
ChEMBL: CHEMBL499876
ZINC: ZINC000002383092
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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