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BioLiP

PDB CCD ID: 3A6
Number of entries in BioLiP: 1
Chemical formula: C23 H19 F N4 O3 S
InChI: InChI=1S/C23H19FN4O3S/c1-13-11-16(9-10-26-13)14-3-5-15(6-4-14)22-21(25)20(23(29)28-32(2,30)31)18-12-17(24)7-8-19(18)27-22/h3-12H,25H2,1-2H3,(H,28,29)
InChIKey: OQQOHENQNGESNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(ccn1)c2ccc(cc2)c3nc4ccc(F)cc4c(c3N)C(=O)N[S](C)(=O)=O
OpenEye OEToolkits 1.9.2Cc1cc(ccn1)c2ccc(cc2)c3c(c(c4cc(ccc4n3)F)C(=O)NS(=O)(=O)C)N
ACDLabs 12.01O=S(=O)(NC(=O)c1c(N)c(nc2c1cc(F)cc2)c3ccc(cc3)c4ccnc(c4)C)C
Name:3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE
ZINC: ZINC000095921085
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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