Chemical Components in the PDB

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MRA : Summary

Code

MRA

One-letter code

X

Molecule name

2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
OpenEye OEToolkits 1.5.0 2-[(4-ethynyl-2-fluoro-phenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

Formula

C17 H13 F3 N2 O3

Formal charge

0

Molecular weight

350.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NOCCO)c1c(c(F)c(F)cc1)Nc2ccc(C#C)cc2F
SMILES CACTVS 3.341 OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C
SMILES OpenEye OEToolkits 1.5.0 C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO
Canonical SMILES CACTVS 3.341 OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(cc2F)C#C
Canonical SMILES OpenEye OEToolkits 1.5.0 C#Cc1ccc(c(c1)F)Nc2c(ccc(c2F)F)C(=O)NOCCO

IUPAC InChI

InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)

IUPAC InChI key

AMNKRBRQQAMACZ-UHFFFAOYSA-N
MRA

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned