BioLiP

PDB

BioLiP

PDB CCD ID:

9KL

Number of entries in BioLiP:

Chemical formula:

C16 H14 O3

InChI:

InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

InChIKey:

DKYWVDODHFEZIM-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6	CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.6	C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
CACTVS 3.385	C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
ACDLabs 12.01	c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2

Name:

(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid;
Dexketoprofen

ChEMBL:

CHEMBL75435

DrugBank:

DB09214

ZINC:

ZINC000000005560

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).