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BioLiP

PDB CCD ID: 0JE
Number of entries in BioLiP: 1
Chemical formula: C17 H21 F N6 O2
InChI: InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)
InChIKey: UJXIKUVGGQECLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCN(CC)C(=O)Nc1cn[nH]c1c2[nH]c3cc(c(cc3n2)OCC)F
ACDLabs 12.01O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC
CACTVS 3.370CCOc1cc2nc([nH]c2cc1F)c3[nH]ncc3NC(=O)N(CC)CC
Name:3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
ChEMBL: CHEMBL2017551
ZINC: ZINC000084587050
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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