Chemical Components in the PDB

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4NR : Summary

Code

4NR

One-letter code

X

Molecule name

5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-fluorophenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.2 5-(4-fluorophenyl)-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Formula

C12 H10 F N5

Formal charge

0

Molecular weight

243.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3ccc(C1=CN=C2C1=C(N=C(N)N2)N)cc3
SMILES CACTVS 3.385 Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F
Canonical SMILES CACTVS 3.385 Nc1[nH]c2ncc(c3ccc(F)cc3)c2c(N)n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1c2cnc-3[nH]c(nc(c23)N)N)F

IUPAC InChI

InChI=1S/C12H10FN5/c13-7-3-1-6(2-4-7)8-5-16-11-9(8)10(14)17-12(15)18-11/h1-5H,(H5,14,15,16,17,18)

IUPAC InChI key

SVEXZYXFUHRTHZ-UHFFFAOYSA-N
4NR

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-15

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned