Chemical Components in the PDB

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VRA : Summary

Code

VRA

One-letter code

X

Molecule name

N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-6-methoxyphenyl}-1-[(2S)-2,3-dihydroxypropyl]cyclopropanesulfonamide
OpenEye OEToolkits 1.5.0 N-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]-6-methoxy-phenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide

Formula

C19 H20 F3 I N2 O5 S

Formal charge

0

Molecular weight

572.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Nc2c(Nc1ccc(I)cc1F)c(F)c(F)cc2OC)C3(CC(O)CO)CC3
SMILES CACTVS 3.341 COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)CC(CO)O)Nc3ccc(cc3F)I)F)F
Canonical SMILES CACTVS 3.341 COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1N[S](=O)(=O)C3(CC3)C[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(c(c(c1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)Nc3ccc(cc3F)I)F)F

IUPAC InChI

InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1

IUPAC InChI key

RDSACQWTXKSHJT-NSHDSACASA-N
VRA

wwPDB Information

Atom count

51 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned