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BioLiP

PDB CCD ID: EM7
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N8 O
InChI: InChI=1S/C13H12N8O/c1-15-13(22)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)12-18-20-21-19-12/h2-6H,1H3,(H2,14,16)(H,15,22)(H,18,19,20,21)
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N
OpenEye OEToolkits 1.9.2CNC(=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)N
CACTVS 3.385CNC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3
Name:3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE
ChEMBL: CHEMBL2152125
ZINC: ZINC000038602583
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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