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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: EE5
Number of entries in BioLiP: 2
Chemical formula: C20 H16 N2 O3 S
InChI: InChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKey: RMIJZTKTCJJVSA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O
Name:4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid
ChEMBL: CHEMBL5207717

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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