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BioLiP

PDB CCD ID: W7S
Number of entries in BioLiP: 1
Chemical formula: C12 H11 N3 O
InChI: InChI=1S/C12H11N3O/c16-12(11-9-13-6-7-14-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,16)
InChIKey: LCEYIUAAVRLLIN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1ccccc1)c2cnccn2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)c2cnccn2
ACDLabs 12.01c2c(CNC(c1cnccn1)=O)cccc2
Name:N-benzylpyrazine-2-carboxamide
ZINC: ZINC000000311783
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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