BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFV

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O4

InChI:

InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)

InChIKey:

FQNKTJPBXAZUGC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc(c(O)c1)C(=O)c2ccccc2C(O)=O
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc(c(c1)O)C(=O)c2ccccc2C(=O)O

Name:

2-[4-(diethylamino)-2-oxidanyl-phenyl]carbonylbenzoic acid

ChEMBL:

CHEMBL1241671

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).