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BioLiP

PDB CCD ID: 5GA
Number of entries in BioLiP: 1
Chemical formula: C17 H10 Cl F N4 S
InChI: InChI=1S/C17H10ClFN4S/c18-10-8-9(3-4-11(10)19)15-16(24-17(20)23-15)14-6-5-12-13(22-14)2-1-7-21-12/h1-8H,(H2,20,23)
InChIKey: QPTHMBUJLWRYEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nccc4
CACTVS 3.385Nc1sc(c2ccc3ncccc3n2)c(n1)c4ccc(F)c(Cl)c4
OpenEye OEToolkits 1.9.2c1cc2c(ccc(n2)c3c(nc(s3)N)c4ccc(c(c4)Cl)F)nc1
Name:4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
ChEMBL: CHEMBL4204551
ZINC: ZINC000263620948
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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