Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

XAO : Summary

Code

XAO

One-letter code

X

Molecule name

CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
OpenEye OEToolkits 1.5.0 (2S,3R,4S)-2-amino-1-cyclohexyl-6-methyl-heptane-3,4-diol

Formula

C14 H29 N O2

Formal charge

0

Molecular weight

243.386 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CC(C)C)C(O)C(N)CC1CCCCC1
SMILES CACTVS 3.341 CC(C)C[CH](O)[CH](O)[CH](N)CC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(C(CC1CCCCC1)N)O)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)N)O)O

IUPAC InChI

InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1

IUPAC InChI key

KGYZGGUJJIVOQX-MELADBBJSA-N
XAO

wwPDB Information

Atom count

46 (17 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