Chemical Components in the PDB

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0NV : Summary

Code

0NV

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H21 N5

Formal charge

0

Molecular weight

331.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c5c(c1c(ncn1C3CCN(Cc2ccccc2)CC3)c4)ccn5
SMILES CACTVS 3.370 C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4
Canonical SMILES CACTVS 3.370 C1CN(CCC1n2cnc3cnc4[nH]ccc4c23)Cc5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CN2CCC(CC2)n3cnc4c3c5cc[nH]c5nc4

IUPAC InChI

InChI=1S/C20H21N5/c1-2-4-15(5-3-1)13-24-10-7-16(8-11-24)25-14-23-18-12-22-20-17(19(18)25)6-9-21-20/h1-6,9,12,14,16H,7-8,10-11,13H2,(H,21,22)

IUPAC InChI key

WKWXJWGOAKGEEM-UHFFFAOYSA-N
0NV

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-27

Last modified at

2012-05-25

Status

Released

Obsoleted

Not Assigned