SEQ2FUN

BioLiP

PDB CCD ID: MEJ
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N3 O2
InChI: InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(c1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
ACDLabs 12.01O=C(NC(c1ccccc1)C)CCC3=Nc2c(cccc2)C(=O)N3
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccccc3
Name:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
ChEMBL: CHEMBL3092537
ZINC: ZINC000017322922
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).