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BioLiP

PDB CCD ID: 6GD
Number of entries in BioLiP: 2
Chemical formula: C20 H19 F N4 O2 S
InChI: InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKey: XLOGLWKOHPIJLV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O
OpenEye OEToolkits 2.0.4CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
Name:6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
ChEMBL: CHEMBL3823499
ZINC: ZINC000140121291
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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