Chemical Components in the PDB

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2FO : Summary

Code

2FO

One-letter code

X

Molecule name

(2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,3Z)-2-[(2Z)-3-hydroxyprop-2-en-1-ylidene]-3-iminobutanedioic acid
OpenEye OEToolkits 1.7.6 2-azanylidene-3-(3-oxidanylprop-2-enylidene)butanedioic acid

Formula

C7 H7 N O5

Formal charge

0

Molecular weight

185.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(=[N@H])/C(=C/C=C\O)/C(=O)O
SMILES CACTVS 3.385 OC=CC=C(C(O)=O)C(=N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(=CO)C=C(C(=N)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 O/C=C\C=C(/C(O)=O)C(=N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(=CO)C=C(C(=N)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,8-9H,(H,10,11)(H,12,13)/b3-1?,4-2-,8-5?

IUPAC InChI key

ZJPKQPAJQMTZFR-FLYORBSUSA-N
2FO

wwPDB Information

Atom count

20 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-09

Last modified at

2020-07-24

Status

Released

Obsoleted

Not Assigned