Chemical Components in the PDB

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3CT : Summary

Code

3CT

One-letter code

Y

Molecule name

3-chloro-L-tyrosine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-L-tyrosine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-(3-chloranyl-4-oxidanyl-phenyl)propanoic acid

Formula

C9 H10 Cl N O3

Formal charge

0

Molecular weight

215.634 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(ccc1O)CC(C(=O)O)N
SMILES CACTVS 3.385 N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1CC(C(=O)O)N)Cl)O
Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C[C@@H](C(=O)O)N)Cl)O

IUPAC InChI

InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

IUPAC InChI key

ACWBBAGYTKWBCD-ZETCQYMHSA-N
3CT

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

TYR

Defined at

2013-12-18

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned