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BioLiP Library

PDB CCD ID: C3V
Number of entries in BioLiP: 1
Chemical formula: C22 H20 F2 N4 O S
InChI: InChI=1S/C22H20F2N4OS/c1-26-12-14(11-25-26)16-8-13-4-3-7-28(18(13)10-17(16)21(23)24)15-5-6-20-19(9-15)27(2)22(29)30-20/h5-6,8-12,21H,3-4,7H2,1-2H3
InChIKey: WJHMCLBLUFFBIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c(c4)N(C(=O)S5)C
CACTVS 3.385Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F
ACDLabs 12.01c1(cn(C)nc1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C)=O
Name:5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
ChEMBL: CHEMBL4081585
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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