Chemical Components in the PDB

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C9U : Summary

Code

C9U

One-letter code

X

Molecule name

4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

Formula

C24 H26 N8

Formal charge

0

Molecular weight

426.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
SMILES OpenEye OEToolkits 2.0.6 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5
Canonical SMILES CACTVS 3.385 CCn1cc(c2ccnc(Nc3ccc(cc3)N4CCNCC4)n2)c(n1)c5cccnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1cc(c(n1)c2cccnc2)c3ccnc(n3)Nc4ccc(cc4)N5CCNCC5

IUPAC InChI

InChI=1S/C24H26N8/c1-2-32-17-21(23(30-32)18-4-3-10-26-16-18)22-9-11-27-24(29-22)28-19-5-7-20(8-6-19)31-14-12-25-13-15-31/h3-11,16-17,25H,2,12-15H2,1H3,(H,27,28,29)

IUPAC InChI key

FOCILHGCJYYBPA-UHFFFAOYSA-N
C9U

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-23

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned