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BioLiP Library

PDB CCD ID: E2Z
Number of entries in BioLiP: 4
Chemical formula: C17 H18 F N5
InChI: InChI=1S/C17H18FN5/c18-15-3-1-2-14(12-15)4-7-19-8-5-16-6-9-21-17(22-16)23-11-10-20-13-23/h1-3,6,9-13,19H,4-5,7-8H2
InChIKey: ZPTNPJCYGBTULC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01Fc1cccc(c1)CCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1
Name:2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine;
2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine
ChEMBL: CHEMBL3547106
ZINC: ZINC000263621351
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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