Chemical Components in the PDB

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N4D : Summary

Code

N4D

One-letter code

X

Molecule name

N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
OpenEye OEToolkits 1.5.0 N,4-dimethyl-3-[(1-phenylpyrazolo[4,5-e]pyrimidin-4-yl)amino]benzamide

Formula

C20 H18 N6 O

Formal charge

0

Molecular weight

358.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4
SMILES CACTVS 3.341 CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC
Canonical SMILES CACTVS 3.341 CNC(=O)c1ccc(C)c(Nc2ncnc3n(ncc23)c4ccccc4)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1Nc2c3cnn(c3ncn2)c4ccccc4)C(=O)NC

IUPAC InChI

InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

IUPAC InChI key

OYTBZXSFNNAVKU-UHFFFAOYSA-N
N4D

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned