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1R2 : Summary

Code

1R2

One-letter code

X

Molecule name

3-hydroxy-5-(3-nitrophenoxy)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxy-5-(3-nitrophenoxy)benzoic acid
OpenEye OEToolkits 1.7.6 3-(3-nitrophenoxy)-5-oxidanyl-benzoic acid

Formula

C13 H9 N O6

Formal charge

0

Molecular weight

275.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2cc(Oc1cccc(c1)[N+]([O-])=O)cc(O)c2
SMILES CACTVS 3.370 OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 OC(=O)c1cc(O)cc(Oc2cccc(c2)[N+]([O-])=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Oc2cc(cc(c2)O)C(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C13H9NO6/c15-10-4-8(13(16)17)5-12(7-10)20-11-3-1-2-9(6-11)14(18)19/h1-7,15H,(H,16,17)

IUPAC InChI key

KGFXJYALKCBPSP-UHFFFAOYSA-N
1R2

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

2013-05-02

Last modified at

2014-05-09

Status

Released

Obsoleted

Not Assigned