Chemical Components in the PDB

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19Y : Summary

Code

19Y

One-letter code

X

Molecule name

6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
OpenEye OEToolkits 1.7.6 6-ethyl-4-methoxy-2-pyridin-3-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

Formula

C15 H14 N4 O2 S

Formal charge

0

Molecular weight

314.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
Canonical SMILES CACTVS 3.370 CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O

IUPAC InChI

InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)

IUPAC InChI key

LEMXQPJEGCAOFY-UHFFFAOYSA-N
19Y

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-13

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned