Chemical Components in the PDB

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199 : Summary

Code

199

One-letter code

X

Molecule name

N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 N-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]pyridine-3-carboxamide

Formula

C24 H24 N6 O

Formal charge

0

Molecular weight

412.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cccnc1)Nc3c2cc(cnc2nc3)c4ccc(cc4)N5CCN(C)CC5
SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5
Canonical SMILES CACTVS 3.341 CN1CCN(CC1)c2ccc(cc2)c3cnc4[nH]cc(NC(=O)c5cccnc5)c4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1CCN(CC1)c2ccc(cc2)c3cc4c(c[nH]c4nc3)NC(=O)c5cccnc5

IUPAC InChI

InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

IUPAC InChI key

YJWJKKXGAPWLGT-UHFFFAOYSA-N
199

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned