Chemical Components in the PDB

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8DJ : Summary

Code

8DJ

One-letter code

X

Molecule name

5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
OpenEye OEToolkits 2.0.6 5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(pyridin-2-ylmethyl)benzamide

Formula

C26 H26 F N3 O4

Formal charge

0

Molecular weight

463.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1c(ccc(c1)C2CCNCC2COc3ccc4c(c3)OCO4)F)NCc5ncccc5
SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)OCO5
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)OCO5

IUPAC InChI

InChI=1S/C26H26FN3O4/c27-23-6-4-17(11-22(23)26(31)30-14-19-3-1-2-9-29-19)21-8-10-28-13-18(21)15-32-20-5-7-24-25(12-20)34-16-33-24/h1-7,9,11-12,18,21,28H,8,10,13-16H2,(H,30,31)/t18-,21-/m0/s1

IUPAC InChI key

DXYYFJOVZVSYFY-RXVVDRJESA-N
8DJ

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-24

Last modified at

2017-03-28

Status

Released

Obsoleted

Not Assigned