Chemical Components in the PDB

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DWF : Summary

Code

DWF

One-letter code

X

Molecule name

N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
OpenEye OEToolkits 1.7.6 N1'-[3-fluoranyl-4-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Formula

C29 H25 F2 N5 O5 S

Formal charge

0

Molecular weight

593.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)NC(=O)C5(C(=O)Nc4ccc(Oc2nc(ncc2)Nc3cccc(c3)CS(=O)(=O)C)c(F)c4)CC5
SMILES CACTVS 3.385 C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1
SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CS(=O)(=O)Cc1cccc(c1)Nc2nccc(n2)Oc3ccc(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F

IUPAC InChI

InChI=1S/C29H25F2N5O5S/c1-42(39,40)17-18-3-2-4-21(15-18)35-28-32-14-11-25(36-28)41-24-10-9-22(16-23(24)31)34-27(38)29(12-13-29)26(37)33-20-7-5-19(30)6-8-20/h2-11,14-16H,12-13,17H2,1H3,(H,33,37)(H,34,38)(H,32,35,36)

IUPAC InChI key

SEERCQIVLBZZJL-UHFFFAOYSA-N
DWF

wwPDB Information

Atom count

67 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-08

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned