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BioLiP

PDB CCD ID: RQE
Number of entries in BioLiP: 6
Chemical formula: C21 H22 N10 O
InChI: InChI=1S/C21H22N10O/c1-29-12-14(10-24-29)31-13-23-18-19(22-11-17-25-15-4-2-3-5-16(15)26-17)27-21(28-20(18)31)30-6-8-32-9-7-30/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)(H,22,27,28)
InChIKey: JFGZKHLBVCENSW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)n2cnc3c(NCc4[nH]c5ccccc5n4)nc(nc23)N6CCOCC6
OpenEye OEToolkits 3.1.0.0Cn1cc(cn1)n2cnc3c2nc(nc3NCc4[nH]c5ccccc5n4)N6CCOCC6
Name:~{N}-(1~{H}-benzimidazol-2-ylmethyl)-9-(1-methylpyrazol-4-yl)-2-morpholin-4-yl-purin-6-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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