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BioLiP

PDB CCD ID: 6ZF
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N7
InChI: InChI=1S/C20H25N7/c1-27(2)18-6-5-15(13-24-18)16-10-17-19(23-9-8-22-17)20(26-16)25-12-14-4-3-7-21-11-14/h5-6,8-10,13-14,21H,3-4,7,11-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKey: CLKZDZYGBHNPSM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CN(C)c1ccc(cn1)c2cc3c(c(n2)NCC4CCCNC4)nccn3
CACTVS 3.385CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[CH]4CCCNC4)n2
CACTVS 3.385CN(C)c1ccc(cn1)c2cc3nccnc3c(NC[C@H]4CCCNC4)n2
OpenEye OEToolkits 2.0.5CN(C)c1ccc(cn1)c2cc3c(c(n2)NC[C@H]4CCCNC4)nccn3
Name:7-[6-(dimethylamino)pyridin-3-yl]-~{N}-[[(3~{S})-piperidin-3-yl]methyl]pyrido[3,4-b]pyrazin-5-amine
ChEMBL: CHEMBL4528289
ZINC: ZINC000203741615
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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