BioLiP

PDB

BioLiP

PDB CCD ID:

CIY

Number of entries in BioLiP:

Chemical formula:

C10 H10 O3

InChI:

InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

InChIKey:

DKZBBWMURDFHNE-NSCUHMNNSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc(\C=C\C=O)ccc1O
ACDLabs 12.01	O=C\C=C\c1cc(OC)c(O)cc1
OpenEye OEToolkits 1.7.0	COc1cc(ccc1O)/C=C/C=O
CACTVS 3.370	COc1cc(C=CC=O)ccc1O
OpenEye OEToolkits 1.7.0	COc1cc(ccc1O)C=CC=O

Name:

(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;
Coniferaldehyde

ChEMBL:

CHEMBL242529

ZINC:

ZINC000001529491

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).