BioLiP

PDB

BioLiP

PDB CCD ID:

5SJ

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3

InChI:

InChI=1S/C12H14N2O3/c1-3-17-12(16)8-4-5-9-10(6-8)14-11(15)7(2)13-9/h4-7,13H,3H2,1-2H3,(H,14,15)/t7-/m1/s1

InChIKey:

MLLYUWSDLZJMSV-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCOC(=O)c1ccc2c(c1)NC(=O)[C@H](N2)C
OpenEye OEToolkits 2.0.4	CCOC(=O)c1ccc2c(c1)NC(=O)C(N2)C
CACTVS 3.385	CCOC(=O)c1ccc2N[C@H](C)C(=O)Nc2c1
CACTVS 3.385	CCOC(=O)c1ccc2N[CH](C)C(=O)Nc2c1

Name:

ethyl (2~{R})-2-methyl-3-oxidanylidene-2,4-dihydro-1~{H}-quinoxaline-6-carboxylate

ZINC:

ZINC000072313746

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).