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BioLiP

PDB CCD ID: ID5
Number of entries in BioLiP: 2
Chemical formula: C17 H10 F4 N2 O4 S
InChI: InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
InChIKey: ZCAGEXZTORJQDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2nc3c(c(cc(c3s2)F)F)F
ACDLabs 10.04Fc1ccc(c(OCC(=O)O)c1)C(=O)NCc2nc3c(F)c(F)cc(F)c3s2
Name:[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID;
IDD552
ChEMBL: CHEMBL399598
DrugBank: DB02834
ZINC: ZINC000012080872
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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