BioLiP

PDB

BioLiP

PDB CCD ID:

4LV

Number of entries in BioLiP:

Chemical formula:

C10 H10 O2

InChI:

InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+

InChIKey:

XNCRUNXWPDJHGV-BQYQJAHWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=Cc1ccccc1)C(=O)O
CACTVS 3.385	C\C(=C/c1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2	C/C(=C\c1ccccc1)/C(=O)O
CACTVS 3.385	CC(=Cc1ccccc1)C(O)=O
ACDLabs 12.01	C/C(C(O)=O)=C\c1ccccc1

Name:

(2E)-2-methyl-3-phenylprop-2-enoic acid

ChEMBL:

CHEMBL3928021

ZINC:

ZINC000004521699

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).