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BioLiP

PDB CCD ID: 9KL
Number of entries in BioLiP: 10
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:
SoftwareSMILES
CACTVS 3.385C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
CACTVS 3.385C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
ACDLabs 12.01c1cc(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, Peter L 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).

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