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BioLiP

PDB CCD ID: 1V9
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N3 O2
InChI: InChI=1S/C20H21N3O2/c1-2-16(14-8-4-3-5-9-14)22-19(24)13-12-18-21-17-11-7-6-10-15(17)20(25)23-18/h3-11,16H,2,12-13H2,1H3,(H,22,24)(H,21,23,25)/t16-/m0/s1
InChIKey: YAXDRRKYLDEMKO-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370CC[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
ACDLabs 12.01O=C(NC(c1ccccc1)CC)CCC3=Nc2c(cccc2)C(=O)N3
OpenEye OEToolkits 1.7.6CC[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370CC[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
Name:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
ChEMBL: CHEMBL3092544
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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