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BioLiP

PDB CCD ID: KWG
Number of entries in BioLiP: 1
Chemical formula: C19 H13 N O2
InChI: InChI=1S/C19H13NO2/c21-19(22)17-10-6-9-16(18(17)20-13-4-5-14-20)12-11-15-7-2-1-3-8-15/h1-10,13-14H,(H,21,22)
InChIKey: HJQNYWHFUNEICK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c(C#Cc1cccc(C(O)=O)c1n2cccc2)cccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2cccc(c2n3cccc3)C(=O)O
CACTVS 3.385OC(=O)c1cccc(C#Cc2ccccc2)c1n3cccc3
Name:3-(phenylethynyl)-2-(1H-pyrrol-1-yl)benzoic acid
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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