Chemical Components in the PDB

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DXH : Summary

Code

DXH

One-letter code

X

Molecule name

4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Formula

C26 H20 F3 N7 O

Formal charge

0

Molecular weight

503.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)

IUPAC InChI key

ZCCPLJOKGAACRT-UHFFFAOYSA-N
DXH

wwPDB Information

Atom count

57 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-05

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned