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BioLiP

PDB CCD ID: 7KH
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N8 O
InChI: InChI=1S/C21H26N8O/c22-13-18-24-20(27-9-11-30-12-10-27)26-21(25-18)29(17-5-1-2-6-17)15-16-14-28-8-4-3-7-19(28)23-16/h3-4,7-8,13-14,17,22H,1-2,5-6,9-12,15H2/b22-13+
InChIKey: DGSRSTVIVXXYMJ-LPYMAVHISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccn2cc(nc2c1)CN(c3nc(nc(n3)N4CCOCC4)C=N)C5CCCC5
OpenEye OEToolkits 2.0.6[H]/N=C/c1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
CACTVS 3.385N=Cc1nc(nc(n1)N(Cc2cn3ccccc3n2)C4CCCC4)N5CCOCC5
Name:~{N}-cyclopentyl-~{N}-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(iminomethyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
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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