Chemical Components in the PDB

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8X2 : Summary

Code

8X2

One-letter code

X

Molecule name

2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

Formula

C22 H25 N7 O

Formal charge

0

Molecular weight

403.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2
SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([nH]4)CCNC5=O
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([nH]4)CCNC5=O

IUPAC InChI

InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)16-4-2-15(3-5-16)25-22-24-9-7-19(27-22)20-14-17-18(26-20)6-8-23-21(17)30/h2-5,7,9,14,26H,6,8,10-13H2,1H3,(H,23,30)(H,24,25,27)

IUPAC InChI key

HOUKCOGYXHMATN-UHFFFAOYSA-N
8X2

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-21

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned