Chemical Components in the PDB

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OPX : Summary

Code

OPX

One-letter code

X

Molecule name

(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid
OpenEye OEToolkits 1.7.6 (3S,4R)-1-[(cyclohexylamino)methyl]-3,4-bis(oxidanyl)cyclopentane-1-sulfonic acid

Formula

C12 H23 N O5 S

Formal charge

0

Molecular weight

293.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(O)C1(CC(O)C(O)C1)CNC2CCCCC2
SMILES CACTVS 3.370 O[CH]1C[C](CNC2CCCCC2)(C[CH]1O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)NCC2(CC(C(C2)O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.370 O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CCC(CC1)NCC2(C[C@H]([C@H](C2)O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C12H23NO5S/c14-10-6-12(7-11(10)15,19(16,17)18)8-13-9-4-2-1-3-5-9/h9-11,13-15H,1-8H2,(H,16,17,18)/t10-,11+,12-

IUPAC InChI key

RMLVAYWMDDDXFB-ZSBIGDGJSA-N
OPX

wwPDB Information

Atom count

42 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-29

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned