Chemical Components in the PDB

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AYR : Summary

Code

AYR

One-letter code

X

Molecule name

(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one
OpenEye OEToolkits 2.0.6 (2~{E},4~{E})-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one

Formula

C17 H19 N O3

Formal charge

0

Molecular weight

285.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c2ccc1OCOc1c2)=[C@H]C=[C@H]C(N3CCCCC3)=O
SMILES CACTVS 3.385 O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1C=CC=CC(=O)N3CCCCC3)OCO2
Canonical SMILES CACTVS 3.385 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2

IUPAC InChI

InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

IUPAC InChI key

MXXWOMGUGJBKIW-YPCIICBESA-N
AYR

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-13

Last modified at

2020-04-10

Status

Released

Obsoleted

Not Assigned