Chemical Components in the PDB

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E47 : Summary

Code

E47

One-letter code

X

Molecule name

5-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(4-morpholin-4-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl)-2-oxidanyl-benzaldehyde

Formula

C17 H16 N4 O3

Formal charge

0

Molecular weight

324.334 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1C=O)c2c[nH]c3ncnc(N4CCOCC4)c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1c2c[nH]c3c2c(ncn3)N4CCOCC4)C=O)O

IUPAC InChI

InChI=1S/C17H16N4O3/c22-9-12-7-11(1-2-14(12)23)13-8-18-16-15(13)17(20-10-19-16)21-3-5-24-6-4-21/h1-2,7-10,23H,3-6H2,(H,18,19,20)

IUPAC InChI key

OPQSSAIBYNXUAR-UHFFFAOYSA-N
E47

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-13

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned