Chemical Components in the PDB

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4RI : Summary

Code

4RI

One-letter code

X

Molecule name

6-hexyl-5-phenyl-pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-hexyl-5-phenyl-pyrimidine-2,4-diamine

Formula

C16 H22 N4

Formal charge

0

Molecular weight

270.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCc1nc(N)nc(N)c1c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1c(c(nc(n1)N)N)c2ccccc2
Canonical SMILES CACTVS 3.385 CCCCCCc1nc(N)nc(N)c1c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCc1c(c(nc(n1)N)N)c2ccccc2

IUPAC InChI

InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)

IUPAC InChI key

DBCDYKFZHWOABJ-UHFFFAOYSA-N
4RI

wwPDB Information

Atom count

42 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-05

Last modified at

2022-06-24

Status

Released

Obsoleted

Not Assigned