Chemical Components in the PDB

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FNC : Summary

Code

FNC

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H23 N5 O

Formal charge

0

Molecular weight

337.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C[CH](C[CH](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C
SMILES OpenEye OEToolkits 2.0.7 CN1CC(CC(C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccccc4
Canonical SMILES CACTVS 3.385 CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=Nc4cc[nH]c4C(=O)N3C
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C[C@H](C[C@H](C1)NC2=Nc3cc[nH]c3C(=O)N2C)c4ccccc4

IUPAC InChI

InChI=1S/C19H23N5O/c1-23-11-14(13-6-4-3-5-7-13)10-15(12-23)21-19-22-16-8-9-20-17(16)18(25)24(19)2/h3-9,14-15,20H,10-12H2,1-2H3,(H,21,22)/t14-,15+/m0/s1

IUPAC InChI key

JRIBEBYKWORBGC-LSDHHAIUSA-N
FNC

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-11

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned