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BioLiP

PDB CCD ID: LEY
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N3 O
InChI: InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)
InChIKey: TURNDZZBBPNUCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F
CACTVS 3.385CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2
ACDLabs 12.01n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C
Name:N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
ChEMBL: CHEMBL4921316
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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