BioLiP

PDB

BioLiP

PDB CCD ID:

EQU

Number of entries in BioLiP:

Chemical formula:

C18 H18 O2

InChI:

InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1

InChIKey:

PDRGHUMCVRDZLQ-WMZOPIPTSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
CACTVS 3.341	C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0	CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
OpenEye OEToolkits 1.5.0	C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
CACTVS 3.341	C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O

Name:

EQUILENIN

ChEMBL:

CHEMBL225546

DrugBank:

DB03515

ZINC:

ZINC000000393154

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).