Chemical Components in the PDB

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RW4 : Summary

Code

RW4

One-letter code

X

Molecule name

3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 1.6.1 3-(2-amino-1,3-benzothiazol-6-yl)-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[4,5-e]pyrimidin-4-amine

Formula

C27 H26 N10 S

Formal charge

0

Molecular weight

522.627 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5
SMILES CACTVS 3.352 CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
SMILES OpenEye OEToolkits 1.6.1 CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N
Canonical SMILES CACTVS 3.352 CN1CCN(CC1)c2nc3ccccc3cc2Cn4nc(c5ccc6nc(N)sc6c5)c7c(N)ncnc47
Canonical SMILES OpenEye OEToolkits 1.6.1 CN1CCN(CC1)c2c(cc3ccccc3n2)Cn4c5c(c(n4)c6ccc7c(c6)sc(n7)N)c(ncn5)N

IUPAC InChI

InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31)

IUPAC InChI key

UNSGOTITAWKECZ-UHFFFAOYSA-N
RW4

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned