Chemical Components in the PDB

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841 : Summary

Code

841

One-letter code

X

Molecule name

~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide

Formula

C16 H24 N4 O

Formal charge

0

Molecular weight

288.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3
SMILES OpenEye OEToolkits 2.0.4 c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3
Canonical SMILES CACTVS 3.385 O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccnc(c1)N2CCC(CC2)CNC(=O)N3CCCC3

IUPAC InChI

InChI=1S/C16H24N4O/c21-16(20-9-3-4-10-20)18-13-14-6-11-19(12-7-14)15-5-1-2-8-17-15/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21)

IUPAC InChI key

FCULEXINIXPVIT-UHFFFAOYSA-N
841

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-26

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned