Chemical Components in the PDB

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3JA : Summary

Code

3JA

One-letter code

X

Molecule name

5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 1.9.2 4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

Formula

C14 H16 N6 O

Formal charge

0

Molecular weight

284.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
SMILES CACTVS 3.385 Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4

IUPAC InChI

InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)

IUPAC InChI key

VNWKCLDQBNSJJO-UHFFFAOYSA-N
3JA

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-25

Last modified at

2015-03-13

Status

Released

Obsoleted

Not Assigned