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BioLiP

PDB CCD ID: L9G
Number of entries in BioLiP: 1
Chemical formula: C22 H18 F2 N4 O
InChI: InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)
InChIKey: IECIDZDLEJWPAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
OpenEye OEToolkits 1.7.0Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N
ACDLabs 11.02Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3
Name:3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
ZINC: ZINC000035967902
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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