Chemical Components in the PDB

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OYQ : Summary

Code

OYQ

One-letter code

X

Molecule name

(4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide
OpenEye OEToolkits 1.7.0 (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide

Formula

C13 H20 N2 O3 S

Formal charge

0

Molecular weight

284.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(NC(=O)CCC(C)CC)cc1
SMILES CACTVS 3.370 CC[CH](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 CCC(C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 CC[C@H](C)CCC(=O)Nc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC[C@H](C)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H20N2O3S/c1-3-10(2)4-9-13(16)15-11-5-7-12(8-6-11)19(14,17)18/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1

IUPAC InChI key

NTFBKJBQQKWQSL-JTQLQIEISA-N
OYQ

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-30

Last modified at

2011-08-05

Status

Released

Obsoleted

Not Assigned