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BioLiP Library

PDB CCD ID: GRR
Number of entries in BioLiP: 1
Chemical formula: C17 H18 O3
InChI: InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKey: CJMVTSLLWMPEKQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)O[C@@H](Cc2ccccc2)C(=O)O
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CC)Cc2ccccc2
CACTVS 3.341CCc1ccc(O[CH](Cc2ccccc2)C(O)=O)cc1
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)OC(Cc2ccccc2)C(=O)O
CACTVS 3.341CCc1ccc(O[C@@H](Cc2ccccc2)C(O)=O)cc1
Name:(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
ChEMBL: CHEMBL191060
DrugBank: DB07842
ZINC: ZINC000013671697
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)(download the PDF file).
  • 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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