Chemical Components in the PDB

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2N5 : Summary

Code

2N5

One-letter code

X

Molecule name

2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.7.6 2-(4-fluorophenyl)-N-methyl-6-(methylsulfonylamino)-5-propan-2-yloxy-1-benzofuran-3-carboxamide

Formula

C20 H21 F N2 O5 S

Formal charge

0

Molecular weight

420.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C
SMILES CACTVS 3.385 CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F
Canonical SMILES CACTVS 3.385 CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F

IUPAC InChI

InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)

IUPAC InChI key

VBRUONUESYTIDA-UHFFFAOYSA-N
2N5

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-09

Last modified at

2014-03-14

Status

Released

Obsoleted

Not Assigned