Chemical Components in the PDB

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ST6 : Summary

Code

ST6

One-letter code

X

Molecule name

4-(ACETYLAMINO)-3-[(AMINOACETYL)AMINO]BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[2-(acetylamino)-5-carboxyphenyl]amino}-2-oxoethanaminium
OpenEye OEToolkits 1.5.0 [2-[(2-acetamido-5-carboxy-phenyl)amino]-2-oxo-ethyl]azanium

Formula

C11 H14 N3 O4

Formal charge

1

Molecular weight

252.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(ccc1NC(=O)C)C(=O)O)C[NH3+]
SMILES CACTVS 3.341 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1ccc(cc1NC(=O)C[NH3+])C(=O)O

IUPAC InChI

InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1

IUPAC InChI key

FJGXEWVOOHZQDN-UHFFFAOYSA-O
ST6

wwPDB Information

Atom count

32 (18 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