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BioLiP

PDB CCD ID: SB4
Number of entries in BioLiP: 26
Chemical formula: C18 H19 F N6
InChI: InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F
ACDLabs 10.04Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4
Name:4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE;
SB220025
ChEMBL: CHEMBL274064
DrugBank: DB04338
ZINC: ZINC000000007258
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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