Chemical Components in the PDB

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1H4 : Summary

Code

1H4

One-letter code

X

Molecule name

N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
OpenEye OEToolkits 1.7.6 N-[3-[[5-cyclopropyl-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide

Formula

C25 H32 N6 O2

Formal charge

0

Molecular weight

448.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCCNc1nc(ncc1C2CC2)Nc3cccc(c3)N4C(=O)CCC4)C5CCC5
SMILES CACTVS 3.370 O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5
Canonical SMILES CACTVS 3.370 O=C1CCCN1c2cccc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)N2CCCC2=O)Nc3ncc(c(n3)NCCCNC(=O)C4CCC4)C5CC5

IUPAC InChI

InChI=1S/C25H32N6O2/c32-22-9-3-14-31(22)20-8-2-7-19(15-20)29-25-28-16-21(17-10-11-17)23(30-25)26-12-4-13-27-24(33)18-5-1-6-18/h2,7-8,15-18H,1,3-6,9-14H2,(H,27,33)(H2,26,28,29,30)

IUPAC InChI key

SLUGBVRQTHMCKF-UHFFFAOYSA-N
1H4

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-01

Last modified at

2013-04-15

Status

Released

Obsoleted

Not Assigned