Chemical Components in the PDB

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5XW : Summary

Code

5XW

One-letter code

X

Molecule name

(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid

Formula

C7 H9 N O6

Formal charge

0

Molecular weight

203.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](CC=O)N=C(CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 C(C=O)C(N=C(CC(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@H](CC=O)N=C(CC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 C(C=O)C(/N=C(/CC(=O)O)\C(=O)O)O

IUPAC InChI

InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1

IUPAC InChI key

BKMLHLNYNPUNII-RZTYMHDWSA-N
5XW

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-28

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned