BioLiP

PDB

BioLiP

PDB CCD ID:

5QY

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O

InChI:

InChI=1S/C9H10N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-6,10H,1H3,(H,11,12)/t6-/m0/s1

InChIKey:

BEAJCHFCYQOFGS-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4	C[C@H]1C(=O)Nc2ccccc2N1
CACTVS 3.385	C[CH]1Nc2ccccc2NC1=O
OpenEye OEToolkits 2.0.4	CC1C(=O)Nc2ccccc2N1

Name:

(3~{S})-3-methyl-3,4-dihydro-1~{H}-quinoxalin-2-one

ChEMBL:

CHEMBL3818285

ZINC:

ZINC000003883660

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).