BioLiP

PDB

BioLiP

PDB CCD ID:

4V3

Number of entries in BioLiP:

Chemical formula:

C16 H19 N O9 S

InChI:

InChI=1S/C16H19NO9S/c18-6-10-13(19)14(20)12(15(21)26-10)17-16(22)25-7-9-5-8-3-1-2-4-11(8)27(9,23)24/h1-5,10,12-15,18-21H,6-7H2,(H,17,22)/t10-,12-,13-,14-,15-/m1/s1

InChIKey:

ACIPDYFLRJNHEW-DIAXPKBXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](O)[CH](NC(=O)OCC2=Cc3ccccc3[S]2(=O)=O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C=C(S2(=O)=O)COC(=O)NC3C(C(C(OC3O)CO)O)O
OpenEye OEToolkits 1.9.2	c1ccc2c(c1)C=C(S2(=O)=O)COC(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O
CACTVS 3.385	OC[C@H]1O[C@@H](O)[C@H](NC(=O)OCC2=Cc3ccccc3[S]2(=O)=O)[C@@H](O)[C@@H]1O
ACDLabs 12.01	C(O)C1OC(C(C(C1O)O)NC(=O)OCC3=Cc2c(cccc2)S3(=O)=O)O

Name:

2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose

ZINC:

ZINC000263620223

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).