Chemical Components in the PDB

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P45 : Summary

Code

P45

One-letter code

X

Molecule name

2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
OpenEye OEToolkits 1.5.0 2-[(4-chlorophenyl)methylamino]-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

Formula

C19 H14 Cl N7

Formal charge

0

Molecular weight

375.814 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4
SMILES CACTVS 3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)

IUPAC InChI key

QCVULERVJOYHCP-UHFFFAOYSA-N
P45

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-05-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned