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BioLiP

PDB CCD ID: 058
Number of entries in BioLiP: 2
Chemical formula: C22 H15 Cl F N O2
InChI: InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
InChIKey: IOOYKINARCKSEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)c1n(Cc2ccccc2)c3ccc(Cl)cc3c1c4ccccc4F
ACDLabs 12.01Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)Cn2c3ccc(cc3c(c2C(=O)O)c4ccccc4F)Cl
Name:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL1825211
ZINC: ZINC000072183032
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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