Chemical Components in the PDB

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SM5 : Summary

Code

SM5

One-letter code

X

Molecule name

(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime

Systematic names

ProgramVersionName
ACDLabs 10.04 (1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
OpenEye OEToolkits 1.5.0 (NE)-N-[5-(1-piperidin-4-yl-3-pyridin-4-yl-pyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

Formula

C22 H23 N5 O

Formal charge

0

Molecular weight

373.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5
SMILES CACTVS 3.341 ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO
Canonical SMILES CACTVS 3.341 O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O

IUPAC InChI

InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+

IUPAC InChI key

KWEFZSZCLBHIEQ-YYADALCUSA-N
SM5

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned