BioLiP

PDB

BioLiP

PDB CCD ID:

TCA

Number of entries in BioLiP:

Chemical formula:

C9 H8 O2

InChI:

InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

InChIKey:

WBYWAXJHAXSJNI-VOTSOKGWSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)\C=C\c1ccccc1
CACTVS 3.341	OC(=O)\C=C\c1ccccc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C=CC(=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)\C=C\C(=O)O
CACTVS 3.341	OC(=O)C=Cc1ccccc1

Name:

PHENYLETHYLENECARBOXYLIC ACID

ChEMBL:

CHEMBL27246

DrugBank:

DB18313

ZINC:

ZINC000016051516

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).