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BioLiP

PDB CCD ID: S8F
Number of entries in BioLiP: 2
Chemical formula: C17 H18 F N5
InChI: InChI=1S/C17H18FN5/c18-15-5-1-3-14(11-15)4-2-7-19-12-16-6-8-21-17(22-16)23-10-9-20-13-23/h1,3,5-6,8-11,13,19H,2,4,7,12H2
InChIKey: MFPWDFATUAKLEA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCCNCc2ccnc(n2)n3ccnc3
CACTVS 3.385Fc1cccc(CCCNCc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01Fc1cccc(c1)CCCNCc2nc(ncc2)n3ccnc3
Name:3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine;
N-(2-(1H-IMIDAZOL-1-YL)-4-PYRIMIDYLMETHYL)-3-(3-FLUOROPHENYL)PROPAN-1-AMINE
ChEMBL: CHEMBL3547105
ZINC: ZINC000263620738
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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