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BioLiP

PDB CCD ID: BRQ
Number of entries in BioLiP: 1
Chemical formula: C16 H12 Cl F N3 O S
InChI: InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
InChIKey: WWGPTHOMFHDEEC-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
CACTVS 3.341Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
ACDLabs 10.04Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
Name:{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE
DrugBank: DB07489
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)(download the PDF file).
  • 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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