Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8PO : Summary

Code

8PO

One-letter code

X

Molecule name

(2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(4-hydroxyphenyl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid

Formula

C12 H15 N O4 S

Formal charge

0

Molecular weight

269.317 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 2.0.6 CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O

IUPAC InChI

InChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1

IUPAC InChI key

XFVAHOYBWXJSDW-GMSGAONNSA-N
8PO

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-24

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned