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BioLiP

PDB CCD ID: JL9
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N5 O
InChI: InChI=1S/C18H23N5O/c24-17-15-3-1-2-4-16(15)20-18(21-17)23-11-9-22(10-12-23)13-14-5-7-19-8-6-14/h5-8H,1-4,9-13H2,(H,20,21,24)
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnccc1CN2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
CACTVS 3.385O=C1NC(=NC2=C1CCCC2)N3CCN(CC3)Cc4ccncc4
Name:2-(4-((pyridin-4-yl)methyl)piperazin-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
ChEMBL: CHEMBL3593715
ZINC: ZINC000072341821
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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