BioLiP

PDB

BioLiP

PDB CCD ID:

C4B

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O8

InChI:

InChI=1S/C9H13N3O8/c13-1-2-3(14)4(15)5(16)6(20-2)12-8(18)10-7(17)11-9(12)19/h2-6,13-16H,1H2,(H2,10,11,17,18,19)/t2-,3-,4+,5-,6-/m1/s1

InChIKey:

AWNGSFAGXKOIML-VFUOTHLCSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1N(C(=O)NC(=O)N1)C2OC(C(O)C(O)C2O)CO
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)N2C(=O)NC(=O)NC2=O)O)O)O)O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)NC2=O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C(=O)NC(=O)NC2=O
CACTVS 3.341	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C(=O)NC(=O)NC2=O

Name:

1-beta-D-glucopyranosyl-1,3,5-triazinane-2,4,6-trione;
1-beta-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
1-D-glucosyl-1,3,5-triazinane-2,4,6-trione;
1-glucosyl-1,3,5-triazinane-2,4,6-trione

ZINC:

ZINC000039040549

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).