Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ST1 : Summary

Code

ST1

One-letter code

X

Molecule name

4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(acetylamino)-3-hydroxy-5-nitrobenzoic acid
OpenEye OEToolkits 1.5.0 4-acetamido-3-hydroxy-5-nitro-benzoic acid

Formula

C9 H8 N2 O6

Formal charge

0

Molecular weight

240.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc(cc(O)c1NC(=O)C)C(=O)O
SMILES CACTVS 3.341 CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CC(=O)Nc1c(O)cc(cc1[N+]([O-])=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1c(cc(cc1O)C(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)

IUPAC InChI key

JIDRTCHFBHJIDG-UHFFFAOYSA-N
ST1

wwPDB Information

Atom count

25 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned