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BioLiP

PDB CCD ID: EHC
Number of entries in BioLiP: 1
Chemical formula: C21 H16 Cl N O3
InChI: InChI=1S/C21H16ClNO3/c22-16-5-3-7-18(23-17-6-2-1-4-15(17)21(24)25)20(16)14-8-9-19-13(12-14)10-11-26-19/h1-9,12,23H,10-11H2,(H,24,25)
InChIKey: LOEBSRSQBHSNFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)Nc2cccc(c2c3ccc4c(c3)CCO4)Cl
CACTVS 3.385OC(=O)c1ccccc1Nc2cccc(Cl)c2c3ccc4OCCc4c3
Name:2-[[3-chloranyl-2-(2,3-dihydro-1-benzofuran-5-yl)phenyl]amino]benzoic acid
ChEMBL: CHEMBL4632369
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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