Chemical Components in the PDB

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8DK : Summary

Code

8DK

One-letter code

X

Molecule name

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dimethylphenyl)-7-oxidanylidene-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]ethanamide

Formula

C22 H20 N6 O4

Formal charge

0

Molecular weight

432.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1C)n2nnc3C(=O)N(CC(=O)NCc4ccc5OCOc5c4)C=Nc23
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)n2c3c(nn2)C(=O)N(C=N3)CC(=O)NCc4ccc5c(c4)OCO5

IUPAC InChI

InChI=1S/C22H20N6O4/c1-13-3-5-16(7-14(13)2)28-21-20(25-26-28)22(30)27(11-24-21)10-19(29)23-9-15-4-6-17-18(8-15)32-12-31-17/h3-8,11H,9-10,12H2,1-2H3,(H,23,29)

IUPAC InChI key

ZUYKNWLWIGKTSN-UHFFFAOYSA-N
8DK

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

2022-03-08

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned