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BioLiP

PDB CCD ID: 452
Number of entries in BioLiP: 2
Chemical formula: C17 H14 Cl F N2 O4
InChI: InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
InChIKey: LBMZLHCAPBBOFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
ACDLabs 10.04Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F
Name:2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
ChEMBL: CHEMBL227745
DrugBank: DB07085
ZINC: ZINC000028644885
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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