Chemical Components in the PDB

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0WR : Summary

Code

0WR

One-letter code

X

Molecule name

2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
OpenEye OEToolkits 1.7.6 2-[1-[[2-[2-(dimethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-yl-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

Formula

C28 H39 N9 O2

Formal charge

0

Molecular weight

533.668 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C
SMILES CACTVS 3.370 CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O
Canonical SMILES CACTVS 3.370 CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2nc3c(n2C)nc(nc3N4CCOCC4)n5c6ccccc6nc5N(C)C)O

IUPAC InChI

InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3

IUPAC InChI key

SUPBDTZKRDSWGT-UHFFFAOYSA-N
0WR

wwPDB Information

Atom count

78 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-31

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned