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BioLiP Library

PDB CCD ID: 0YI
Number of entries in BioLiP: 2
Chemical formula: C12 H11 Cl N4 O
InChI: InChI=1S/C12H11ClN4O/c13-9-4-2-1-3-8(9)7-17-12-10(11(14)18)15-5-6-16-12/h1-6H,7H2,(H2,14,18)(H,16,17)
InChIKey: SZIKCJPPVPPUMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNc2c(nccn2)C(=O)N)Cl
CACTVS 3.385NC(=O)c1nccnc1NCc2ccccc2Cl
Name:3-[(2-chlorophenyl)methylamino]pyrazine-2-carboxamide
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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