Chemical Components in the PDB

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38L : Summary

Code

38L

One-letter code

X

Molecule name

2-nitrobenzene-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-nitrobenzene-1,3-diol
OpenEye OEToolkits 1.7.6 2-nitrobenzene-1,3-diol

Formula

C6 H5 N O4

Formal charge

0

Molecular weight

155.108 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c1c(O)cccc1O
SMILES CACTVS 3.385 Oc1cccc(O)c1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 Oc1cccc(O)c1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H

IUPAC InChI key

ZLCPKMIJYMHZMJ-UHFFFAOYSA-N
38L

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-07

Last modified at

2014-08-01

Status

Released

Obsoleted

Not Assigned