Chemical Components in the PDB

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3CX : Summary

Code

3CX

One-letter code

X

Molecule name

(2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid
OpenEye OEToolkits 1.7.0 3-(cyclohexylamino)-2-hydroxy-propane-1-sulfonic acid

Formula

C9 H19 N O4 S

Formal charge

0

Molecular weight

237.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)CC(O)CNC1CCCCC1
SMILES CACTVS 3.370 O[CH](CNC1CCCCC1)C[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.0 C1CCC(CC1)NCC(CS(=O)(=O)O)O
Canonical SMILES CACTVS 3.370 O[C@@H](CNC1CCCCC1)C[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1CCC(CC1)NCC(CS(=O)(=O)O)O

IUPAC InChI

InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m0/s1

IUPAC InChI key

INEWUCPYEUEQTN-VIFPVBQESA-N
3CX

wwPDB Information

Atom count

34 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned