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BioLiP

PDB CCD ID: 4E8
Number of entries in BioLiP: 4
Chemical formula: C18 H20 F N5
InChI: InChI=1S/C18H20FN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKey: GTABKUMYLUXCIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
Name:3-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine;
N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3-fluorophenyl)propan-1-amine
ChEMBL: CHEMBL3547107
ZINC: ZINC000263620478
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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