Chemical Components in the PDB

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UVF : Summary

Code

UVF

One-letter code

X

Molecule name

3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

Formula

C22 H24 N6 O2

Formal charge

0

Molecular weight

404.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
SMILES OpenEye OEToolkits 2.0.7 CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccccc5)C(=O)NC1=O
Canonical SMILES CACTVS 3.385 CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccccc5)C(=O)NC1=O

IUPAC InChI

InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)

IUPAC InChI key

XFMJUABYLXDYGS-UHFFFAOYSA-N
UVF

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-14

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned