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.

XBE : Summary

Code

XBE

One-letter code

X

Molecule name

naphthalene-1,3,7-trisulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 naphthalene-1,3,7-trisulfonic acid

Formula

C10 H8 O9 S3

Formal charge

0

Molecular weight

368.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc2c1cc(cc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C10H8O9S3/c11-20(12,13)7-2-1-6-3-8(21(14,15)16)5-10(9(6)4-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)

IUPAC InChI key

FEWNRIKJXAQRJJ-UHFFFAOYSA-N
XBE

wwPDB Information

Atom count

30 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-06

Last modified at

2024-06-21

Status

Released

Obsoleted

Not Assigned