Chemical Components in the PDB

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A7I : Summary

Code

A7I

One-letter code

X

Molecule name

5-CHLORO-THIOPHENE-2-CARBOXYLIC ACID [2-(1--ISOPROPYL-PIPERIDIN-4-YLSULFAMOYL)-ETHYL]-AMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N-(2-{[1-(1-methylethyl)piperidin-4-yl]sulfamoyl}ethyl)thiophene-2-carboxamide
OpenEye OEToolkits 1.7.2 5-chloranyl-N-[2-[(1-propan-2-ylpiperidin-4-yl)sulfamoyl]ethyl]thiophene-2-carboxamide

Formula

C15 H24 Cl N3 O3 S2

Formal charge

0

Molecular weight

393.952 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCS(=O)(=O)NC1CCN(C(C)C)CC1)c2sc(Cl)cc2
SMILES CACTVS 3.370 CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.2 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl
Canonical SMILES CACTVS 3.370 CC(C)N1CCC(CC1)N[S](=O)(=O)CCNC(=O)c2sc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 CC(C)N1CCC(CC1)NS(=O)(=O)CCNC(=O)c2ccc(s2)Cl

IUPAC InChI

InChI=1S/C15H24ClN3O3S2/c1-11(2)19-8-5-12(6-9-19)18-24(21,22)10-7-17-15(20)13-3-4-14(16)23-13/h3-4,11-12,18H,5-10H2,1-2H3,(H,17,20)

IUPAC InChI key

XIOBNAKYNXSFFO-UHFFFAOYSA-N
A7I

wwPDB Information

Atom count

48 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-14

Last modified at

2014-04-30

Status

Released

Obsoleted

Not Assigned