Chemical Components in the PDB

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PJL : Summary

Code

PJL

One-letter code

X

Molecule name

(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid

Formula

C6 H7 N O4

Formal charge

0

Molecular weight

157.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC=CC(=O)N=CCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(C=NC(=O)C=CO)C(=O)O
Canonical SMILES CACTVS 3.385 O\C=C\C(=O)N=CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(/C=N/C(=O)/C=C/O)C(=O)O

IUPAC InChI

InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+

IUPAC InChI key

FVWUPCWGBLBUEE-JKEDICHKSA-N
PJL

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-30

Last modified at

2017-07-14

Status

Released

Obsoleted

Not Assigned