Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CVQ : Summary

Code

CVQ

One-letter code

X

Molecule name

2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

Formula

C27 H24 F2 N6 O4

Formal charge

0

Molecular weight

534.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
SMILES OpenEye OEToolkits 2.0.6 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC
Canonical SMILES CACTVS 3.385 COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC

IUPAC InChI

InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)

IUPAC InChI key

QVOGVAVHOLLLAZ-UHFFFAOYSA-N
CVQ

wwPDB Information

Atom count

63 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-08

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned