Chemical Components in the PDB

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61V : Summary

Code

61V

One-letter code

X

Molecule name

N-(1-benzylpiperidin-4-yl)-4-iodobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
OpenEye OEToolkits 2.0.4 4-iodanyl-~{N}-[1-(phenylmethyl)piperidin-4-yl]benzamide

Formula

C19 H21 I N2 O

Formal charge

0

Molecular weight

420.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O
SMILES CACTVS 3.385 Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I
Canonical SMILES CACTVS 3.385 Ic1ccc(cc1)C(=O)NC2CCN(CC2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)CN2CCC(CC2)NC(=O)c3ccc(cc3)I

IUPAC InChI

InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)

IUPAC InChI key

HELCSESNNDZLFM-UHFFFAOYSA-N
61V

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-14

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned