Chemical Components in the PDB

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0M6 : Summary

Code

0M6

One-letter code

X

Molecule name

N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide

Synonyms

SNJ-1715, bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
OpenEye OEToolkits 1.7.6 (2S)-N-[(2S)-1,4-bis(oxidanyl)butan-2-yl]-4-methyl-2-(phenylcarbamothioylamino)pentanamide

Formula

C17 H27 N3 O3 S

Formal charge

0

Molecular weight

353.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=S)Nc1ccccc1)C(=O)N[CH](CO)CCO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NC(CCO)CO)NC(=S)Nc1ccccc1
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)Nc1ccccc1

IUPAC InChI

InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1

IUPAC InChI key

OXLJDYBAHYSQNA-GJZGRUSLSA-N
0M6

wwPDB Information

Atom count

51 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2012-03-09

Status

Released

Obsoleted

Not Assigned