Chemical Components in the PDB

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GWR : Summary

Code

GWR

One-letter code

X

Molecule name

8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione

Formula

C22 H20 Cl2 N4 O4

Formal charge

0

Molecular weight

475.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
SMILES OpenEye OEToolkits 2.0.7 CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO
Canonical SMILES CACTVS 3.385 CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2c(n(c(n2)Oc3cccc(c3)Cl)Cc4ccc(cc4)Cl)C(=O)N(C1=O)CCCO

IUPAC InChI

InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3

IUPAC InChI key

VYJPVPHNGWEIBT-UHFFFAOYSA-N
GWR

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-29

Last modified at

2021-03-26

Status

Released

Obsoleted

Not Assigned