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BioLiP

PDB CCD ID: O3H
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O S
InChI: InChI=1S/C19H21N5OS/c25-18-15-5-1-2-6-16(15)21-19(22-18)26-14-13-23-9-11-24(12-10-23)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,22,25)
InChIKey: AFXJUCILCGBUNX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)NC(=N2)SCCN3CCN(CC3)c4ccccn4
CACTVS 3.385O=C1NC(=Nc2ccccc12)SCCN3CCN(CC3)c4ccccn4
Name:2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one
ChEMBL: CHEMBL4460557
ZINC: ZINC000086016300
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)(download the PDF file).
  • 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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