Chemical Components in the PDB

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VG8 : Summary

Code

VG8

One-letter code

X

Molecule name

4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits 1.5.0 7-[[5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one

Formula

C30 H36 Cl N7 O2

Formal charge

0

Molecular weight

562.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cnc(nc1Nc2ccc(c3c2C(=O)N(C)C3)N5CCC(N4CCCCC4)CC5)Nc6ccccc6OC
SMILES CACTVS 3.341 COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2
SMILES OpenEye OEToolkits 1.5.0 CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6
Canonical SMILES CACTVS 3.341 COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1Cc2c(ccc(c2C1=O)Nc3c(cnc(n3)Nc4ccccc4OC)Cl)N5CCC(CC5)N6CCCCC6

IUPAC InChI

InChI=1S/C30H36ClN7O2/c1-36-19-21-25(38-16-12-20(13-17-38)37-14-6-3-7-15-37)11-10-24(27(21)29(36)39)33-28-22(31)18-32-30(35-28)34-23-8-4-5-9-26(23)40-2/h4-5,8-11,18,20H,3,6-7,12-17,19H2,1-2H3,(H2,32,33,34,35)

IUPAC InChI key

CXZCUCWQLXRDJA-UHFFFAOYSA-N
VG8

wwPDB Information

Atom count

76 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned