Chemical Components in the PDB

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MHU : Summary

Code

MHU

One-letter code

F

Molecule name

4-N,N-(DIMETHYLAMINO)-L-PHENYLALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(dimethylamino)-N-methyl-L-phenylalanine
OpenEye OEToolkits 1.6.1 (2S)-3-(4-dimethylaminophenyl)-2-methylamino-propanoic acid

Formula

C12 H18 N2 O2

Formal charge

0

Molecular weight

222.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC)Cc1ccc(N(C)C)cc1
SMILES CACTVS 3.352 CN[CH](Cc1ccc(cc1)N(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CNC(Cc1ccc(cc1)N(C)C)C(=O)O
Canonical SMILES CACTVS 3.352 CN[C@@H](Cc1ccc(cc1)N(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CN[C@@H](Cc1ccc(cc1)N(C)C)C(=O)O

IUPAC InChI

InChI=1S/C12H18N2O2/c1-13-11(12(15)16)8-9-4-6-10(7-5-9)14(2)3/h4-7,11,13H,8H2,1-3H3,(H,15,16)/t11-/m0/s1

IUPAC InChI key

QKRKFUDFXFNQML-NSHDSACASA-N
MHU

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

PHE

Defined at

2010-07-15

Last modified at

2019-10-07

Status

Released

Obsoleted

Not Assigned