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BioLiP Library

PDB CCD ID: ZS4
Number of entries in BioLiP: 1
Chemical formula: C19 H21 F2 N7 O2
InChI: InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChIKey: HGVNLRPZOWWDKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5
ACDLabs 10.04FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
Name:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
ChEMBL: CHEMBL586702
DrugBank: DB12904
ZINC: ZINC000001912926
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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