Chemical Components in the PDB

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0NH : Summary

Code

0NH

One-letter code

X

Molecule name

1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

Formula

C15 H19 N5 O2 S

Formal charge

0

Molecular weight

333.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
SMILES CACTVS 3.370 CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3
Canonical SMILES CACTVS 3.370 CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3

IUPAC InChI

InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)

IUPAC InChI key

NWNODCMQDYQNDW-UHFFFAOYSA-N
0NH

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-16

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned