Chemical Components in the PDB

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LW4 : Summary

Code

LW4

One-letter code

X

Molecule name

3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 11.02 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.6.1 3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

Formula

C25 H22 N6 O2

Formal charge

0

Molecular weight

438.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c5nc(nc4ccccc45)N6CCN(C)CC6
SMILES CACTVS 3.352 CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
Canonical SMILES CACTVS 3.352 CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)c2nc3ccccc3c(n2)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

IUPAC InChI

InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

IUPAC InChI key

OAVGBZOFDPFGPJ-UHFFFAOYSA-N
LW4

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned