Chemical Components in the PDB

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05B : Summary

Code

05B

One-letter code

X

Molecule name

2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
OpenEye OEToolkits 1.7.0 2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

Formula

C22 H21 N5 O3

Formal charge

0

Molecular weight

403.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
SMILES CACTVS 3.370 O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2
Canonical SMILES CACTVS 3.370 O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2

IUPAC InChI

InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)

IUPAC InChI key

QSDGMDKMSSYMKU-UHFFFAOYSA-N
05B

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned