Chemical Components in the PDB

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WPA : Summary

Code

WPA

One-letter code

F

Molecule name

(betaR)-beta-methoxy-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 (betaR)-beta-methoxy-L-phenylalanine
OpenEye OEToolkits 1.7.6 (2S,3R)-2-azanyl-3-methoxy-3-phenyl-propanoic acid

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(OC)c1ccccc1
SMILES CACTVS 3.370 CO[CH]([CH](N)C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 COC(c1ccccc1)C(C(=O)O)N
Canonical SMILES CACTVS 3.370 CO[C@@H]([C@H](N)C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H](c1ccccc1)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H13NO3/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9H,11H2,1H3,(H,12,13)/t8-,9+/m0/s1

IUPAC InChI key

KKXIHXAQVMPMHW-DTWKUNHWSA-N
WPA

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2013-06-18

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned