Chemical Components in the PDB

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P63 : Summary

Code

P63

One-letter code

X

Molecule name

N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
OpenEye OEToolkits 1.5.0 N-[3-[(8-cyano-4-phenylazanyl-pyrazolo[1,5-e][1,3,5]triazin-2-yl)amino]phenyl]ethanamide

Formula

C20 H16 N8 O

Formal charge

0

Molecular weight

384.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C
SMILES CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N
Canonical SMILES CACTVS 3.341 CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N

IUPAC InChI

InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)

IUPAC InChI key

QVKXQLGRDOMAGC-UHFFFAOYSA-N
P63

wwPDB Information

Atom count

45 (29 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