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BioLiP

PDB CCD ID: 388
Number of entries in BioLiP: 6
Chemical formula: C16 H12 Br Cl F N O4
InChI: InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
InChIKey: ZLIGBZRXAQNUFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(Br)cc2F
ACDLabs 10.04Brc1cc(F)c(cc1)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br
Name:(2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID;
IDD388
ChEMBL: CHEMBL1230062
DrugBank: DB07028
ZINC: ZINC000013137480
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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