BioLiP

PDB

BioLiP

PDB CCD ID:

N7I

Number of entries in BioLiP:

Chemical formula:

C10 H12 O3

InChI:

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

InChIKey:

JMFRWRFFLBVWSI-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(C=CCO)ccc1O
CACTVS 3.370	COc1cc(\C=C\CO)ccc1O
OpenEye OEToolkits 1.7.0	COc1cc(ccc1O)C=CCO
ACDLabs 12.01	Oc1ccc(cc1OC)/C=C/CO
OpenEye OEToolkits 1.7.0	COc1cc(ccc1O)/C=C/CO

Name:

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol;
Coniferyl alcohol

ChEMBL:

CHEMBL501870

ZINC:

ZINC000012359045

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).