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BioLiP

PDB CCD ID: K0P
Number of entries in BioLiP: 5
Chemical formula: C12 H14 N4 O
InChI: InChI=1S/C12H14N4O/c1-2-16-9-10(7-15-16)6-14-12(17)11-4-3-5-13-8-11/h3-5,7-9H,2,6H2,1H3,(H,14,17)
InChIKey: BMMWLPQUDGCRRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1cc(CNC(=O)c2cccnc2)cn1
ACDLabs 12.01N(Cc1cnn(c1)CC)C(c2cnccc2)=O
OpenEye OEToolkits 2.0.6CCn1cc(cn1)CNC(=O)c2cccnc2
Name:N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
ZINC: ZINC000000355878
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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