Chemical Components in the PDB

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E41 : Summary

Code

E41

One-letter code

X

Molecule name

N-hydroxy-N^2^-(3-methylbutyl)-N^2^-(naphthalen-2-ylsulfonyl)-D-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-N~2~-(3-methylbutyl)-N~2~-(naphthalen-2-ylsulfonyl)-D-valinamide
OpenEye OEToolkits 1.9.2 (2R)-3-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfonyl)amino]-N-oxidanyl-butanamide

Formula

C20 H28 N2 O4 S

Formal charge

0

Molecular weight

392.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NO)C(N(CCC(C)C)S(=O)(=O)c2ccc1c(cccc1)c2)C(C)C
SMILES CACTVS 3.385 CC(C)CCN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
SMILES OpenEye OEToolkits 1.9.2 CC(C)CCN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1
Canonical SMILES CACTVS 3.385 CC(C)CCN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)CCN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc2ccccc2c1

IUPAC InChI

InChI=1S/C20H28N2O4S/c1-14(2)11-12-22(19(15(3)4)20(23)21-24)27(25,26)18-10-9-16-7-5-6-8-17(16)13-18/h5-10,13-15,19,24H,11-12H2,1-4H3,(H,21,23)/t19-/m1/s1

IUPAC InChI key

MRJCPNBIHXIUFQ-LJQANCHMSA-N
E41

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-10

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned