Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BDX : Summary

Code

BDX

One-letter code

X

Molecule name

(2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methyl-imidazolidin-4-one

Formula

C19 H33 N3 O

Formal charge

0

Molecular weight

319.485 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CN1C(=N)N[C](CCC2CCCCC2)(CC3CCCCC3)C1=O
SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)C(NC1=N)(CCC2CCCCC2)CC3CCCCC3
Canonical SMILES CACTVS 3.352 CN1C(=N)N[C@](CCC2CCCCC2)(CC3CCCCC3)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 [H]/N=C/1\N[C@](C(=O)N1C)(CCC2CCCCC2)CC3CCCCC3

IUPAC InChI

InChI=1S/C19H33N3O/c1-22-17(23)19(21-18(22)20,14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h15-16H,2-14H2,1H3,(H2,20,21)/t19-/m1/s1

IUPAC InChI key

SVQNYPQKWMFQJJ-LJQANCHMSA-N
BDX

wwPDB Information

Atom count

56 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned