Chemical Components in the PDB

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JT4 : Summary

Code

JT4

One-letter code

X

Molecule name

~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}4-(2,5-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

Formula

C20 H23 N5 O4 S

Formal charge

0

Molecular weight

429.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)S(=O)(=O)c1ccccc1Nc2ncnc(n2)Nc3cc(ccc3OC)OC

IUPAC InChI

InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-15(18)23-19-21-12-22-20(25-19)24-16-11-14(28-3)9-10-17(16)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25)

IUPAC InChI key

PGEVTSPIPOQOQQ-UHFFFAOYSA-N
JT4

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-09

Last modified at

2024-06-21

Status

Released

Obsoleted

Not Assigned