Chemical Components in the PDB

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JWM : Summary

Code

JWM

One-letter code

X

Molecule name

N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R})-3-methyl-3-methylsulfonyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-(6-oxidanylhexa-1,3-diynyl)benzamide

Formula

C19 H22 N2 O6 S

Formal charge

0

Molecular weight

406.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O
SMILES CACTVS 3.385 CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(C)([C@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1

IUPAC InChI key

RFKFCSZMHYSIDP-MRXNPFEDSA-N
JWM

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-05

Last modified at

2019-07-12

Status

Released

Obsoleted

Not Assigned