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BioLiP

PDB CCD ID: PFO
Number of entries in BioLiP: 1
Chemical formula: C22 H22 F N7 O
InChI: InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)
InChIKey: XPWHRQHBPRSUAW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c(n(cn2)C3CCN(CC3)Cc4ccon4)c5ccnc(n5)N)F
ACDLabs 12.01Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5
CACTVS 3.385Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCN(CC4)Cc5ccon5
Name:4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
ChEMBL: CHEMBL4128865
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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