Chemical Components in the PDB

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FN9 : Summary

Code

FN9

One-letter code

X

Molecule name

3,5-dimethyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-dimethyl-2-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-4-one

Formula

C20 H25 N5 O

Formal charge

0

Molecular weight

351.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1C(=O)N(C(=N2)NC3CC(CN(C3)C)c4ccccc4)C
Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4ccn(C)c4C(=O)N3C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1ccc2c1C(=O)N(C(=N2)N[C@@H]3C[C@@H](CN(C3)C)c4ccccc4)C

IUPAC InChI

InChI=1S/C20H25N5O/c1-23-12-15(14-7-5-4-6-8-14)11-16(13-23)21-20-22-17-9-10-24(2)18(17)19(26)25(20)3/h4-10,15-16H,11-13H2,1-3H3,(H,21,22)/t15-,16+/m0/s1

IUPAC InChI key

FAOILJOQEQTGLJ-JKSUJKDBSA-N
FN9

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-08

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned