Chemical Components in the PDB

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6ZZ : Summary

Code

6ZZ

One-letter code

X

Molecule name

7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Synonyms

Ribociclib

Systematic names

ProgramVersionName
ACDLabs 12.01 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.5 7-cyclopentyl-~{N},~{N}-dimethyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formula

C23 H30 N8 O

Formal charge

0

Molecular weight

434.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc2c(cn1)cc(C(N(C)C)=O)n2C3CCCC3)Nc4ncc(cc4)N5CCNCC5
SMILES CACTVS 3.385 CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
SMILES OpenEye OEToolkits 2.0.5 CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCNCC4)nc2n1C5CCCC5
Canonical SMILES OpenEye OEToolkits 2.0.5 CN(C)C(=O)c1cc2cnc(nc2n1C3CCCC3)Nc4ccc(cn4)N5CCNCC5

IUPAC InChI

InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)

IUPAC InChI key

RHXHGRAEPCAFML-UHFFFAOYSA-N
6ZZ

wwPDB Information

Atom count

62 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-03

Last modified at

2016-08-18

Status

Released

Obsoleted

Not Assigned