Chemical Components in the PDB

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3I0 : Summary

Code

3I0

One-letter code

X

Molecule name

4-amino-5-hydroxynaphthalene-2,7-disulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid
OpenEye OEToolkits 2.0.7 4-azanyl-5-oxidanyl-naphthalene-2,7-disulfonic acid

Formula

C10 H9 N O7 S2

Formal charge

0

Molecular weight

319.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)c1cc2cc(cc(O)c2c(N)c1)S(=O)(=O)O
SMILES CACTVS 3.385 Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c2cc(cc(c2c(cc1S(=O)(=O)O)N)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.385 Nc1cc(cc2cc(cc(O)c12)[S](O)(=O)=O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c2cc(cc(c2c(cc1S(=O)(=O)O)N)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)

IUPAC InChI key

APRRQJCCBSJQOQ-UHFFFAOYSA-N
3I0

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-05

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned