Chemical Components in the PDB

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3DX : Summary

Code

3DX

One-letter code

X

Molecule name

3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile

Formula

C22 H20 N6

Formal charge

0

Molecular weight

368.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]c5cnc(cc5c4c3)C#N
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ncc5[nH]c4nc3)C#N

IUPAC InChI

InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)

IUPAC InChI key

PVRJSOWSQUNARV-UHFFFAOYSA-N
3DX

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-30

Last modified at

2014-12-12

Status

Released

Obsoleted

Not Assigned