Chemical Components in the PDB

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CNT : Summary

Code

CNT

One-letter code

X

Molecule name

N-METHYL-META-CHLORO-TYROSINE

Synonyms

N-METHYL-3-CHLORO-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-chloro-N-methyl-L-tyrosine
OpenEye OEToolkits 1.5.0 (2S)-3-(3-chloro-4-hydroxy-phenyl)-2-methylamino-propanoic acid

Formula

C10 H12 Cl N O3

Formal charge

0

Molecular weight

229.66 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1O)CC(C(=O)O)NC
SMILES CACTVS 3.341 CN[CH](Cc1ccc(O)c(Cl)c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(Cc1ccc(c(c1)Cl)O)C(=O)O
Canonical SMILES CACTVS 3.341 CN[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O

IUPAC InChI

InChI=1S/C10H12ClNO3/c1-12-8(10(14)15)5-6-2-3-9(13)7(11)4-6/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1

IUPAC InChI key

OSKAMZCUXJHCPJ-QMMMGPOBSA-N
CNT

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-07-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned