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BioLiP

PDB CCD ID: A1L31
Number of entries in BioLiP: 2
Chemical formula: C25 H24 F N7 O2 S
InChI: InChI=1S/C25H24FN7O2S/c1-31(2)25(35)23-22(30-20-8-7-15(26)13-33(20)23)14-11-32(12-14)21-9-17(24(34)28-10-19(27)36)16-5-3-4-6-18(16)29-21/h3-9,13-14H,10-12H2,1-2H3,(H2,27,36)(H,28,34)
InChIKey: ZCOFOZHMMNQONH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)c1c(nc2n1cc(cc2)F)C3CN(C3)c4cc(c5ccccc5n4)C(=O)NCC(=S)N
CACTVS 3.385CN(C)C(=O)c1n2cc(F)ccc2nc1C3CN(C3)c4cc(C(=O)NCC(N)=S)c5ccccc5n4
Name:~{N}-(2-azanyl-2-sulfanylidene-ethyl)-2-[3-[3-(dimethylcarbamoyl)-6-fluoranyl-imidazo[1,2-a]pyridin-2-yl]azetidin-1-yl]quinoline-4-carboxamide
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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