BioLiP

PDB

BioLiP

PDB CCD ID:

HVD

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CCCCCc1cc(O)cc(O)c1[CH]2C=C(C)CC[CH]2C(C)=C
CACTVS 3.385	CCCCCc1cc(O)cc(O)c1[C@@H]2C=C(C)CC[C@H]2C(C)=C
OpenEye OEToolkits 2.0.6	CCCCCc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O
ACDLabs 12.01	C=1(CCC(C(C=1)c2c(CCCCC)cc(cc2O)O)\C(=C)C)C
OpenEye OEToolkits 2.0.6	CCCCCc1cc(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, Lydia 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).