Chemical Components in the PDB

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41T : Summary

Code

41T

One-letter code

X

Molecule name

N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
OpenEye OEToolkits 1.9.2 (2R)-2-[[3-(methoxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-methyl-N-oxidanyl-butanamide

Formula

C17 H28 N2 O5 S

Formal charge

0

Molecular weight

372.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(ccc1)COC
SMILES CACTVS 3.385 COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO
SMILES OpenEye OEToolkits 1.9.2 CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC
Canonical SMILES CACTVS 3.385 COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC

IUPAC InChI

InChI=1S/C17H28N2O5S/c1-12(2)10-19(16(13(3)4)17(20)18-21)25(22,23)15-8-6-7-14(9-15)11-24-5/h6-9,12-13,16,21H,10-11H2,1-5H3,(H,18,20)/t16-/m1/s1

IUPAC InChI key

FSBJQCWNYNVFOV-MRXNPFEDSA-N
41T

wwPDB Information

Atom count

53 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-01-16

Last modified at

2015-11-06

Status

Released

Obsoleted

Not Assigned