Chemical Components in the PDB

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0Y4 : Summary

Code

0Y4

One-letter code

X

Molecule name

N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-({3-cyano-7-[(1-methyl-1H-imidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl}amino)-2-methylphenyl]acetamide
OpenEye OEToolkits 1.7.6 N-[5-[[3-cyano-7-[(1-methylimidazol-4-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide

Formula

C20 H19 N9 O

Formal charge

0

Molecular weight

401.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1c(ccc(c1)Nc2nc4c(C#N)cnn4c(c2)Nc3ncn(c3)C)C)C
SMILES CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C
Canonical SMILES CACTVS 3.370 Cn1cnc(Nc2cc(Nc3ccc(C)c(NC(C)=O)c3)nc4n2ncc4C#N)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1NC(=O)C)Nc2cc(n3c(n2)c(cn3)C#N)Nc4cn(cn4)C

IUPAC InChI

InChI=1S/C20H19N9O/c1-12-4-5-15(6-16(12)24-13(2)30)25-17-7-19(26-18-10-28(3)11-22-18)29-20(27-17)14(8-21)9-23-29/h4-7,9-11,26H,1-3H3,(H,24,30)(H,25,27)

IUPAC InChI key

BVIIISKMMOOOPF-UHFFFAOYSA-N
0Y4

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-07

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned