Chemical Components in the PDB

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PMX : Summary

Code

PMX

One-letter code

X

Molecule name

3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine

Synonyms

(+)-Xylariamide A

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-N-[(2E)-4-methoxy-4-oxobut-2-enoyl]-L-tyrosine
OpenEye OEToolkits 1.7.0 (2S)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic acid

Formula

C14 H14 Cl N O6

Formal charge

0

Molecular weight

327.717 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(ccc1O)CC(C(=O)O)NC(=O)\C=C\C(=O)OC
SMILES CACTVS 3.370 COC(=O)C=CC(=O)N[CH](Cc1ccc(O)c(Cl)c1)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 COC(=O)C=CC(=O)NC(Cc1ccc(c(c1)Cl)O)C(=O)O
Canonical SMILES CACTVS 3.370 COC(=O)\C=C\C(=O)N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)/C=C/C(=O)N[C@@H](Cc1ccc(c(c1)Cl)O)C(=O)O

IUPAC InChI

InChI=1S/C14H14ClNO6/c1-22-13(19)5-4-12(18)16-10(14(20)21)7-8-2-3-11(17)9(15)6-8/h2-6,10,17H,7H2,1H3,(H,16,18)(H,20,21)/b5-4+/t10-/m0/s1

IUPAC InChI key

KCOKHEIACSQLBQ-YEZKRMTDSA-N
PMX

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned