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BioLiP

PDB CCD ID: TJS
Number of entries in BioLiP: 4
Chemical formula: C9 H10 N2 O3
InChI: InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKey: STARWXDKVTUOKH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C1=NC(=O)NC2=C1CCCC2
OpenEye OEToolkits 2.0.7C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
ACDLabs 12.01C1CCCC2=C1NC(N=C2C(O)=O)=O
Name:2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
ZINC: ZINC000012243743
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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