Chemical Components in the PDB

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O4G : Summary

Code

O4G

One-letter code

X

Molecule name

N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(furan-2-carbonyl)amino]phenyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-(furan-2-ylcarbonylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Formula

C20 H16 N2 O5

Formal charge

0

Molecular weight

364.351 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Nc1cc(ccc1)NC(c3ccc2OCCOc2c3)=O)(c4ccco4)=O
SMILES CACTVS 3.385 O=C(Nc1cccc(NC(=O)c2ccc3OCCOc3c2)c1)c4occc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NC(=O)c2ccco2)NC(=O)c3ccc4c(c3)OCCO4
Canonical SMILES CACTVS 3.385 O=C(Nc1cccc(NC(=O)c2ccc3OCCOc3c2)c1)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)NC(=O)c2ccco2)NC(=O)c3ccc4c(c3)OCCO4

IUPAC InChI

InChI=1S/C20H16N2O5/c23-19(13-6-7-16-18(11-13)27-10-9-26-16)21-14-3-1-4-15(12-14)22-20(24)17-5-2-8-25-17/h1-8,11-12H,9-10H2,(H,21,23)(H,22,24)

IUPAC InChI key

QWGFUNDUGLPNFS-UHFFFAOYSA-N
O4G

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-07

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned