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BioLiP

PDB CCD ID: ILC
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F N O4 S
InChI: InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKey: GIUMGVUBDBDTDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)c2ccc(c(c2)F)NC(=O)c3ccsc3C(=O)O
CACTVS 3.341COc1cccc(c1)c2ccc(NC(=O)c3ccsc3C(O)=O)c(F)c2
ACDLabs 10.04O=C(O)c3sccc3C(=O)Nc2ccc(c1cccc(OC)c1)cc2F
Name:3-{[(3-FLUORO-3'-METHOXYBIPHENYL-4-YL)AMINO]CARBONYL}THIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL371732
DrugBank: DB07976
ZINC: ZINC000013681616
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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