Chemical Components in the PDB

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CXA : Summary

Code

CXA

One-letter code

X

Molecule name

PHENYLALANINE-N-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-sulfamoyl-L-phenylalanine
OpenEye OEToolkits 1.5.0 (2S)-3-phenyl-2-(sulfamoylamino)propanoic acid

Formula

C9 H12 N2 O4 S

Formal charge

0

Molecular weight

244.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC(C(=O)O)Cc1ccccc1)N
SMILES CACTVS 3.341 N[S](=O)(=O)N[CH](Cc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)N[C@@H](Cc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)NS(=O)(=O)N

IUPAC InChI

InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

IUPAC InChI key

PHGMHLLGXKQIDY-QMMMGPOBSA-N
CXA

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned