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BioLiP

PDB CCD ID: SM5
Number of entries in BioLiP: 4
Chemical formula: C22 H23 N5 O
InChI: InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
InChIKey: KWEFZSZCLBHIEQ-YYADALCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O
CACTVS 3.341O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5
ACDLabs 10.04n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5
CACTVS 3.341ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO
Name:(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
ChEMBL: CHEMBL526479
DrugBank: DB08553
ZINC: ZINC000039110119
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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