BioLiP

PDB

BioLiP

PDB CCD ID:

13A

Number of entries in BioLiP:

Chemical formula:

C9 H12 N4 O7 S

InChI:

InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1

InChIKey:

IHLOTZVBEUFDMD-UUOKFMHZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
CACTVS 3.341	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23
OpenEye OEToolkits 1.5.0	c1nc2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O
OpenEye OEToolkits 1.5.0	c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS(=O)(=O)NC2=O
ACDLabs 10.04	O=C3NS(=O)(=O)Nc1c3ncn1C2OC(CO)C(O)C2O

Name:

7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE

ChEMBL:

CHEMBL485481

ZINC:

ZINC000014979157

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).