Chemical Components in the PDB

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296 : Summary

Code

296

One-letter code

X

Molecule name

(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
OpenEye OEToolkits 1.5.0 (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid

Formula

C10 H11 F2 N O3

Formal charge

0

Molecular weight

231.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
SMILES CACTVS 3.341 COc1ccc(cc1)[CH](N)C(F)(F)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)C(C(C(=O)O)(F)F)N
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N

IUPAC InChI

InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1

IUPAC InChI key

LSCGPDBHPYAPAB-MRVPVSSYSA-N
296

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-27

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned