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BioLiP Library

PDB CCD ID: A1Y
Number of entries in BioLiP: 2
Chemical formula: C12 H15 N3 O
InChI: InChI=1S/C12H15N3O/c1-9-7-10(2)14-12(11(9)8-13)15-3-5-16-6-4-15/h7H,3-6H2,1-2H3
InChIKey: LUTZBWBXBMVIOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1C#N)N2CCOCC2)C
CACTVS 3.385Cc1cc(C)c(C#N)c(n1)N2CCOCC2
ACDLabs 12.01N2(c1c(C#N)c(C)cc(C)n1)CCOCC2
Name:4,6-dimethyl-2-(morpholin-4-yl)pyridine-3-carbonitrile
ChEMBL: CHEMBL1500542
ZINC: ZINC000019117525
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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