Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CXS : Summary

Code

CXS

One-letter code

X

Molecule name

3-CYCLOHEXYL-1-PROPYLSULFONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(cyclohexylamino)propane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 3-(cyclohexylamino)propane-1-sulfonic acid

Formula

C9 H19 N O3 S

Formal charge

0

Molecular weight

221.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCCNC1CCCCC1
SMILES CACTVS 3.341 O[S](=O)(=O)CCCNC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)NCCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[S](=O)(=O)CCCNC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)NCCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)

IUPAC InChI key

PJWWRFATQTVXHA-UHFFFAOYSA-N
CXS

wwPDB Information

Atom count

33 (14 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