Chemical Components in the PDB

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MHR : Summary

Code

MHR

One-letter code

X

Molecule name

4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 4-(4-propoxy-1H-pyrrolo[5,4-b]pyridin-3-yl)pyrimidin-2-amine

Formula

C14 H15 N5 O

Formal charge

0

Molecular weight

269.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1ccc(OCCC)c2c1ncc2c3nc(ncc3)N
SMILES CACTVS 3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12
SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N
Canonical SMILES CACTVS 3.341 CCCOc1ccnc2[nH]cc(c3ccnc(N)n3)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCOc1ccnc2c1c(c[nH]2)c3ccnc(n3)N

IUPAC InChI

InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)

IUPAC InChI key

ZHMRPXZRUZLCNL-UHFFFAOYSA-N
MHR

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned