Chemical Components in the PDB

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SHW : Summary

Code

SHW

One-letter code

X

Molecule name

S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate

Systematic names

ProgramVersionName
ACDLabs 11.02 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxyoctanethioate
OpenEye OEToolkits 1.6.1 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxyoctanethioate

Formula

C19 H37 N2 O9 P S

Formal charge

0

Molecular weight

500.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(O)CCCCC
SMILES CACTVS 3.352 CCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.352 CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C19H37N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h14,17,22,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t14-,17-/m1/s1

IUPAC InChI key

FOTLWMVULALMIY-RHSMWYFYSA-N
SHW

wwPDB Information

Atom count

69 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned