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BioLiP

PDB CCD ID: 2YO
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N6 O
InChI: InChI=1S/C16H20N6O/c23-15-11-8-13-14(9-12(11)18-10-19-15)21-16(20-13)17-4-7-22-5-2-1-3-6-22/h8-10H,1-7H2,(H2,17,20,21)(H,18,19,23)
InChIKey: NFLZHTAOFKJMSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c2c(cc3c1nc([nH]3)NCCN4CCCCC4)NC=NC2=O
CACTVS 3.385O=C1N=CNc2cc3[nH]c(NCCN4CCCCC4)nc3cc12
ACDLabs 12.01O=C4N=CNc2c4cc3nc(NCCN1CCCCC1)nc3c2
Name:2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ChEMBL: CHEMBL3298182
ZINC: ZINC000098208356
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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