Chemical Components in the PDB

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906 : Summary

Code

906

One-letter code

X

Molecule name

1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one
OpenEye OEToolkits 1.7.6 1-(2-azanylpyridin-4-yl)-3-[(3S)-5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methyl-pentyl]imidazolidin-2-one

Formula

C23 H31 N5 O3

Formal charge

0

Molecular weight

425.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(\C=N\OCC)cc3)C
SMILES CACTVS 3.385 CCON=Cc1ccc(OCC[CH](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
SMILES OpenEye OEToolkits 1.7.6 CCON=Cc1ccc(cc1)OCCC(C)CCN2CCN(C2=O)c3ccnc(c3)N
Canonical SMILES CACTVS 3.385 CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(N)c3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCO/N=C/c1ccc(cc1)OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)N

IUPAC InChI

InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1

IUPAC InChI key

SRJKGDFZRYDLKM-WYZSWBMLSA-N
906

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-12

Last modified at

2014-02-07

Status

Released

Obsoleted

Not Assigned