BioLiP

PDB

BioLiP

PDB CCD ID:

HBY

Number of entries in BioLiP:

Chemical formula:

C15 H20 N2 O3 S2

InChI:

InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

InChIKey:

GWKIPRVERALPRD-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)OC(=O)N1c2cc(ccc2NC(=S)[C@@H]1CSC)OC
OpenEye OEToolkits 1.5.0	CC(C)OC(=O)N1c2cc(ccc2NC(=S)C1CSC)OC
CACTVS 3.341	COc1ccc2NC(=S)[CH](CSC)N(C(=O)OC(C)C)c2c1
ACDLabs 10.04	S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC
CACTVS 3.341	COc1ccc2NC(=S)[C@H](CSC)N(C(=O)OC(C)C)c2c1

Name:

(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE;
HBY 097

ChEMBL:

CHEMBL430488

DrugBank:

DB07885

ZINC:

ZINC000003870431

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).