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BioLiP

PDB CCD ID: 32I
Number of entries in BioLiP: 2
Chemical formula: C18 H25 N9 O3
InChI: InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
InChIKey: GYTXWTOJZQGKDP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N3CCCCCC3)N
CACTVS 3.385COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
Name:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
ChEMBL: CHEMBL4206764
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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