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BioLiP

PDB CCD ID: KFS
Number of entries in BioLiP: 3
Chemical formula: C16 H13 N O3
InChI: InChI=1S/C16H13NO3/c1-11-8-15(7-4-13(11)10-17)20-14-5-2-12(3-6-14)9-16(18)19/h2-8H,9H2,1H3,(H,18,19)
InChIKey: VDBBDYPELPDNGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N
ACDLabs 12.01c2c(Oc1cc(c(cc1)C#N)C)ccc(CC(O)=O)c2
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)O
Name:[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
ChEMBL: CHEMBL4634926
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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