Chemical Components in the PDB

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0T8 : Summary

Code

0T8

One-letter code

X

Molecule name

4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-{[2-(pyridin-4-yl)ethyl]amino}pyrimidine-5-carboxamide
OpenEye OEToolkits 1.7.6 4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

Formula

C24 H33 N7 O2

Formal charge

0

Molecular weight

451.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4N(CCCNC(=O)c2cnc(nc2NC1CCCC1)NCCc3ccncc3)CCC4
SMILES CACTVS 3.370 O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4
SMILES OpenEye OEToolkits 1.7.6 c1cnccc1CCNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O
Canonical SMILES CACTVS 3.370 O=C1CCCN1CCCNC(=O)c2cnc(NCCc3ccncc3)nc2NC4CCCC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1CCNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O

IUPAC InChI

InChI=1S/C24H33N7O2/c32-21-7-3-15-31(21)16-4-11-26-23(33)20-17-28-24(27-14-10-18-8-12-25-13-9-18)30-22(20)29-19-5-1-2-6-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2,(H,26,33)(H2,27,28,29,30)

IUPAC InChI key

GAAYKHMHVHFOKV-UHFFFAOYSA-N
0T8

wwPDB Information

Atom count

66 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-31

Last modified at

2013-03-08

Status

Released

Obsoleted

Not Assigned