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BioLiP

PDB CCD ID: NWY
Number of entries in BioLiP: 4
Chemical formula: C12 H16 N2 O
InChI: InChI=1S/C12H16N2O/c1-9-5-6-10(7-13-9)8-14-12(15)11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H,14,15)
InChIKey: SQKAEGRLXBUQKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cn1)CNC(=O)C2CCC2
CACTVS 3.385Cc1ccc(CNC(=O)C2CCC2)cn1
ACDLabs 12.01n2c(C)ccc(CNC(=O)C1CCC1)c2
Name:N-[(6-methylpyridin-3-yl)methyl]cyclobutanecarboxamide
ZINC: ZINC000047556595
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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