BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4S

Number of entries in BioLiP:

Chemical formula:

C20 H22 N2 O5

InChI:

InChI=1S/C20H22N2O5/c1-4-10-27-19-20(26)22(3)13-9-8-12(11(2)17(13)21-19)18(25)16-14(23)6-5-7-15(16)24/h8-9,23H,4-7,10H2,1-3H3

InChIKey:

GBDNDUJBQJBAOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCOC1=Nc2c(c(ccc2N(C1=O)C)C(=O)C3=C(CCCC3=O)O)C
CACTVS 3.385	CCCOC1=Nc2c(C)c(ccc2N(C)C1=O)C(=O)C3=C(O)CCCC3=O

Name:

1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-propoxy-quinoxalin-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).