BioLiP

PDB

BioLiP

PDB CCD ID:

M5N

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O

InChI:

InChI=1S/C11H16N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1

InChIKey:

HEXVASBLYUHGSF-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1=NC(=O)N=C2C1CCCC2
CACTVS 3.385	CC(C)C1=NC(=O)N=C2CCCC[C@H]12
CACTVS 3.385	CC(C)C1=NC(=O)N=C2CCCC[CH]12

Name:

4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one

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).