SEQ2FUN

BioLiP

PDB CCD ID: EYA
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O3
InChI: InChI=1S/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey: UXGWMRNLTMHSST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=Nc2ccccc2C1=O)CCC(O)=O
ACDLabs 12.01C=1(N(C)C(=O)c2c(N=1)cccc2)CCC(O)=O
OpenEye OEToolkits 2.0.6CN1C(=Nc2ccccc2C1=O)CCC(=O)O
Name:3-(3-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)propanoic acid
ChEMBL: CHEMBL4204982
ZINC: ZINC000004218402
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).