Chemical Components in the PDB

pdbe.org/chem
spacer

CHU : Summary

Code

CHU

One-letter code

X

Molecule name

N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide

Synonyms

CH5126766

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide
OpenEye OEToolkits 1.7.6 3-[[3-fluoranyl-2-(methylsulfamoylamino)pyridin-4-yl]methyl]-4-methyl-7-pyrimidin-2-yloxy-chromen-2-one

Formula

C21 H18 F N5 O5 S

Formal charge

0

Molecular weight

471.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC)Nc1nccc(c1F)CC2=C(c4c(OC2=O)cc(Oc3ncccn3)cc4)C
SMILES CACTVS 3.385 CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC
Canonical SMILES CACTVS 3.385 CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccn4)cc3OC2=O)c1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(=O)Oc2c1ccc(c2)Oc3ncccn3)Cc4ccnc(c4F)NS(=O)(=O)NC

IUPAC InChI

InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

IUPAC InChI key

LMMJFBMMJUMSJS-UHFFFAOYSA-N
CHU

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-01

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned