Chemical Components in the PDB

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RHS : Summary

Code

RHS

One-letter code

X

Molecule name

3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-tert-butyl-N~4~-(1-ethylpropyl)butanediamide
OpenEye OEToolkits 1.5.0 (2R)-2-tert-butyl-N'-pentan-3-yl-butanediamide

Formula

C13 H26 N2 O2

Formal charge

0

Molecular weight

242.358 Da

SMILES

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

IUPAC InChI

InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1

IUPAC InChI key

UVHRROJQACYJNP-JTQLQIEISA-N
RHS

wwPDB Information

Atom count

43 (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