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BioLiP Library

PDB CCD ID: 9ZV
Number of entries in BioLiP: 1
Chemical formula: C20 H16 N4 O3
InChI: InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)
InChIKey: RRZGYLKTEQRDCA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=NC2=O)CCC(=O)O
ACDLabs 12.01C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O
Name:3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
ChEMBL: CHEMBL4206721
ZINC: ZINC000032934908
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)(download the PDF file).
  • 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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