Chemical Components in the PDB

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21C : Summary

Code

21C

One-letter code

X

Molecule name

N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{1-[N-(4,5-dichloro-2-hydroxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide
OpenEye OEToolkits 1.7.6 N-[1-[2-[[4,5-bis(chloranyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperidin-4-yl]ethanesulfonamide

Formula

C15 H21 Cl2 N3 O4 S

Formal charge

0

Molecular weight

410.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(Cl)c(Cl)cc2O
SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O
SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(Cl)c(Cl)cc2O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2O)Cl)Cl

IUPAC InChI

InChI=1S/C15H21Cl2N3O4S/c1-2-25(23,24)19-10-3-5-20(6-4-10)15(22)9-18-13-7-11(16)12(17)8-14(13)21/h7-8,10,18-19,21H,2-6,9H2,1H3

IUPAC InChI key

RIUWVQAWHOOGFK-UHFFFAOYSA-N
21C

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-14

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned