Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

8U8 : Summary

Code

8U8

One-letter code

X

Molecule name

(2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{S},5~{R},6~{S})-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Formula

C16 H16 O9

Formal charge

0

Molecular weight

352.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(O)=O)ccc12
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14+,16+/m0/s1

IUPAC InChI key

ARQXEQLMMNGFDU-ZHMBSYLPSA-N
8U8

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-09

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned