Chemical Components in the PDB

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21F : Summary

Code

21F

One-letter code

X

Molecule name

N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[(4-chloranyl-5-iodanyl-2-methoxy-phenyl)amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C16 H23 Cl I N3 O4 S

Formal charge

0

Molecular weight

515.794 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I

IUPAC InChI

InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3

IUPAC InChI key

IECPGMHQJFPFAZ-UHFFFAOYSA-N
21F

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-15

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned