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BioLiP Library

PDB CCD ID: 9XC
Number of entries in BioLiP: 1
Chemical formula: C12 H15 N9 O3
InChI: InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)
InChIKey: CDFUEJXDMOJTBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N)N
CACTVS 3.385COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
Name:3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4456193
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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