Chemical Components in the PDB

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9IO : Summary

Code

9IO

One-letter code

X

Molecule name

~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(4-methoxyphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C13 H12 N4 O

Formal charge

0

Molecular weight

240.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Nc2ncnc3[nH]ccc23)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Nc2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 COc1ccc(Nc2ncnc3[nH]ccc23)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)Nc2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C13H12N4O/c1-18-10-4-2-9(3-5-10)17-13-11-6-7-14-12(11)15-8-16-13/h2-8H,1H3,(H2,14,15,16,17)

IUPAC InChI key

DJHHJFCJDPLIQB-UHFFFAOYSA-N
9IO

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-12

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned