Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

21D : Summary

Code

21D

One-letter code

X

Molecule name

naphthalene-1,5-disulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 naphthalene-1,5-disulfonic acid
OpenEye OEToolkits 1.7.6 naphthalene-1,5-disulfonic acid

Formula

C10 H8 O6 S2

Formal charge

0

Molecular weight

288.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c1cccc2c1cccc2S(=O)(=O)O
SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)c1cccc2c1cccc2[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cccc2S(=O)(=O)O)c(c1)S(=O)(=O)O

IUPAC InChI

InChI=1S/C10H8O6S2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)

IUPAC InChI key

XTEGVFVZDVNBPF-UHFFFAOYSA-N
21D

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-14

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned