Chemical Components in the PDB

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8XZ : Summary

Code

8XZ

One-letter code

X

Molecule name

[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid

Formula

C13 H19 O4 P S

Formal charge

0

Molecular weight

302.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
Canonical SMILES CACTVS 3.385 CC(=O)SC[C@@H](CCCc1ccccc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)SC[C@@H](CCCc1ccccc1)P(=O)(O)O

IUPAC InChI

InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1

IUPAC InChI key

YKOSPDLKXQRIKT-CYBMUJFWSA-N
8XZ

wwPDB Information

Atom count

38 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-22

Last modified at

2017-04-21

Status

Released

Obsoleted

Not Assigned