Chemical Components in the PDB

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2UT : Summary

Code

2UT

One-letter code

X

Molecule name

(2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
OpenEye OEToolkits 1.7.6 (2Z)-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methylidene]-3-oxidanylidene-1-benzofuran-7-carboxamide

Formula

C22 H22 N2 O5

Formal charge

0

Molecular weight

394.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c4cccc(C(=O)N)c4O/C1=C\c3ccc(OCCN2CCOCC2)cc3
SMILES CACTVS 3.385 NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(OCCN4CCOCC4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3)OCCN4CCOCC4)C2=O
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(OCCN4CCOCC4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3)OCCN4CCOCC4)/C2=O

IUPAC InChI

InChI=1S/C22H22N2O5/c23-22(26)18-3-1-2-17-20(25)19(29-21(17)18)14-15-4-6-16(7-5-15)28-13-10-24-8-11-27-12-9-24/h1-7,14H,8-13H2,(H2,23,26)/b19-14-

IUPAC InChI key

HKLACZHOKMVNEF-RGEXLXHISA-N
2UT

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-12

Last modified at

2014-06-27

Status

Released

Obsoleted

Not Assigned