Chemical Components in the PDB

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F4U : Summary

Code

F4U

One-letter code

X

Molecule name

2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-5-oxidanyl-isoindole-1,3-dione

Formula

C13 H10 N2 O5

Formal charge

0

Molecular weight

274.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2C(=O)N([CH]3CCC(=O)NC3=O)C(=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)C(=O)N(C2=O)C3CCC(=O)NC3=O
Canonical SMILES CACTVS 3.385 Oc1ccc2C(=O)N([C@H]3CCC(=O)NC3=O)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O

IUPAC InChI

InChI=1S/C13H10N2O5/c16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-2,5,9,16H,3-4H2,(H,14,17,18)/t9-/m0/s1

IUPAC InChI key

LJBQRRQTZUJWRC-VIFPVBQESA-N
F4U

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-26

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned