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BioLiP

PDB CCD ID: AEK
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N6 O
InChI: InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25)
InChIKey: IEHXPXUWCFKZTR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CNc1[nH]c2c(CCNCC3CCCC3)c4N=CNC(=O)c4cc2n1
OpenEye OEToolkits 1.7.2CNc1[nH]c2c(n1)cc3c(c2CCNCC4CCCC4)N=CNC3=O
ACDLabs 12.01O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4
Name:4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZINC: ZINC000095921405
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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