Chemical Components in the PDB

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0X9 : Summary

Code

0X9

One-letter code

R

Molecule name

N~2~-sulfamoyl-L-arginine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-sulfamoyl-L-arginine
OpenEye OEToolkits 1.7.6 (2S)-5-carbamimidamido-2-(sulfamoylamino)pentanoic acid

Formula

C6 H15 N5 O4 S

Formal charge

0

Molecular weight

253.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N
SMILES CACTVS 3.370 NC(=N)NCCC[CH](N[S](N)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)O)NS(=O)(=O)N)CNC(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)NCCC[C@H](N[S](N)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NS(=O)(=O)N

IUPAC InChI

InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1

IUPAC InChI key

PBEOTCYEZLQJNW-BYPYZUCNSA-N
0X9

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2012-09-04

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned