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BioLiP

PDB CCD ID: 133
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N4 O2
InChI: InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)OCC(C)C)N
CACTVS 3.341CC(C)COc1cccc(c1O)c2[nH]c3cc(F)c(cc3n2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cc2c(cc1F)[nH]c(n2)c3cccc(c3O)OCC(C)C)/N
ACDLabs 10.04Fc3cc1c(nc(n1)c2cccc(OCC(C)C)c2O)cc3C(=[N@H])N
Name:6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBL: CHEMBL62836
DrugBank: DB06855
ZINC: ZINC000005882036
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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