BioLiP

PDB

BioLiP

PDB CCD ID:

O65

Number of entries in BioLiP:

Chemical formula:

C10 H12 O4

InChI:

InChI=1S/C10H12O4/c1-6-8(4-11)2-7(10(13)14)3-9(6)5-12/h2-3,11-12H,4-5H2,1H3,(H,13,14)

InChIKey:

TUVLEKCXFRQTBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c(CO)cc(cc1CO)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1c(cc(cc1CO)C(=O)O)CO

Name:

3,5-bis(hydroxymethyl)-4-methyl-benzaldehyde

ZINC:

ZINC000068591213

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).