Chemical Components in the PDB

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LXH : Summary

Code

LXH

One-letter code

X

Molecule name

methyl (2~{S})-2-phenylpropanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{S})-2-phenylpropanoate

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](C)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](C)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)C(=O)OC

IUPAC InChI

InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m0/s1

IUPAC InChI key

DZIQUZJSNSZOCH-QMMMGPOBSA-N
LXH

wwPDB Information

Atom count

24 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-27

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned