Chemical Components in the PDB

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OMZ : Summary

Code

OMZ

One-letter code

X

Molecule name

(betaR)-3-CHLORO-BETA-HYDROXY-D-TYROSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (betaR)-3-chloro-beta-hydroxy-D-tyrosine
OpenEye OEToolkits 1.6.1 (2R,3R)-2-amino-3-(3-chloro-4-hydroxy-phenyl)-3-hydroxy-propanoic acid

Formula

C9 H10 Cl N O4

Formal charge

0

Molecular weight

231.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cc(ccc1O)C(O)C(C(=O)O)N
SMILES CACTVS 3.352 N[CH]([CH](O)c1ccc(O)c(Cl)c1)C(O)=O
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1C(C(C(=O)O)N)O)Cl)O
Canonical SMILES CACTVS 3.352 N[C@H]([C@H](O)c1ccc(O)c(Cl)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1[C@H]([C@H](C(=O)O)N)O)Cl)O

IUPAC InChI

InChI=1S/C9H10ClNO4/c10-5-3-4(1-2-6(5)12)8(13)7(11)9(14)15/h1-3,7-8,12-13H,11H2,(H,14,15)/t7-,8-/m1/s1

IUPAC InChI key

BACZBJKOFPGENQ-HTQZYQBOSA-N
OMZ

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

D-PEPTIDE LINKING

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-06

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned