Chemical Components in the PDB

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C1K : Summary

Code

C1K

One-letter code

X

Molecule name

(1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol
OpenEye OEToolkits 1.9.2 (1R,2S,3S,4R,5R)-4-(cyclohexylamino)-5-(hydroxymethyl)cyclopentane-1,2,3-triol

Formula

C12 H23 N O4

Formal charge

0

Molecular weight

245.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(NC1CCCCC1)C(C(O)C2O)CO
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)[CH]1NC2CCCCC2
SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)NC2C(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1NC2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)N[C@@H]2[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C12H23NO4/c14-6-8-9(11(16)12(17)10(8)15)13-7-4-2-1-3-5-7/h7-17H,1-6H2/t8-,9+,10+,11-,12-/m0/s1

IUPAC InChI key

ODXSPHZWZNYGJU-KNZXXDILSA-N
C1K

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-17

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned