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BioLiP Library

PDB CCD ID: 9D5
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N3 O2
InChI: InChI=1S/C17H19N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,16,18,21H,10-11H2,1H3,(H,19,22)/t16-/m0/s1
InChIKey: CLTNWAARAUSMKT-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCO)c1ccc(cc1)C2Nc3ccccc3C(=O)N2
CACTVS 3.385CN(CCO)c1ccc(cc1)[CH]2NC(=O)c3ccccc3N2
CACTVS 3.385CN(CCO)c1ccc(cc1)[C@@H]2NC(=O)c3ccccc3N2
Name:2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2,3-dihydro-1~{H}-quinazolin-4-one
ZINC: ZINC000009221134
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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