BioLiP

PDB

BioLiP

PDB CCD ID:

TJS

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	OC(=O)C1=NC(=O)NC2=C1CCCC2
OpenEye OEToolkits 2.0.7	C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
ACDLabs 12.01	C1CCCC2=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, 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).