Chemical Components in the PDB

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03Q : Summary

Code

03Q

One-letter code

X

Molecule name

2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
OpenEye OEToolkits 1.7.0 2-[2-[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol

Formula

C22 H19 Cl F3 N5 O3

Formal charge

0

Molecular weight

493.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c4cc(Oc1ncc(cc1Cl)Nc2ncnc3c2n(cc3)CCOCCO)ccc4
SMILES CACTVS 3.370 OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F
Canonical SMILES CACTVS 3.370 OCCOCCn1ccc2ncnc(Nc3cnc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)c12
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Oc2c(cc(cn2)Nc3c4c(ccn4CCOCCO)ncn3)Cl)C(F)(F)F

IUPAC InChI

InChI=1S/C22H19ClF3N5O3/c23-17-11-15(12-27-21(17)34-16-3-1-2-14(10-16)22(24,25)26)30-20-19-18(28-13-29-20)4-5-31(19)6-8-33-9-7-32/h1-5,10-13,32H,6-9H2,(H,28,29,30)

IUPAC InChI key

XPUIECRALWERTL-UHFFFAOYSA-N
03Q

wwPDB Information

Atom count

53 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned