Chemical Components in the PDB

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5Y4 : Summary

Code

5Y4

One-letter code

X

Molecule name

~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide

Formula

C23 H29 N9 O

Formal charge

0

Molecular weight

447.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
SMILES OpenEye OEToolkits 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
Canonical SMILES CACTVS 3.385 CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN(C)C)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4

IUPAC InChI

InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29)

IUPAC InChI key

SRABOMKMQRYXIK-UHFFFAOYSA-N
5Y4

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-03

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned