BioLiP

PDB

BioLiP

PDB CCD ID:

TOM

Number of entries in BioLiP:

Chemical formula:

C11 H10 O4

InChI:

InChI=1S/C11H10O4/c1-15-10-5-3-2-4-8(10)6-7-9(12)11(13)14/h2-7H,1H3,(H,13,14)/b7-6-

InChIKey:

QGTBUESLYPYXRT-SREVYHEPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccccc1\C=C/C(=O)C(O)=O
OpenEye OEToolkits 1.5.0	COc1ccccc1C=CC(=O)C(=O)O
CACTVS 3.341	COc1ccccc1C=CC(=O)C(O)=O
ACDLabs 10.04	O=C(O)C(=O)/C=C\c1ccccc1OC

Name:

4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID

DrugBank:

DB08637

ZINC:

ZINC000053683259

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).