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BioLiP

PDB CCD ID: 1FG
Number of entries in BioLiP: 2
Chemical formula: C21 H22 N4 O2
InChI: InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
InChIKey: MTDOUFMMCOQZJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4
OpenEye OEToolkits 1.7.6CN(CC1=NC(=O)c2ccccc2N1)CC(=O)N3CCCc4c3cccc4
CACTVS 3.370CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3
Name:2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
ChEMBL: CHEMBL2326885
ZINC: ZINC000035413513
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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