Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R15 : Summary

Code

R15

One-letter code

X

Molecule name

N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N'-(heptane-1,7-diyldicarbamoyl)bis(3-chlorobenzenesulfonamide)
OpenEye OEToolkits 1.5.0 1-(3-chlorophenyl)sulfonyl-3-[7-[(3-chlorophenyl)sulfonylcarbamoylamino]heptyl]urea

Formula

C21 H26 Cl2 N4 O6 S2

Formal charge

0

Molecular weight

565.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cc(Cl)ccc1)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(Cl)c2
SMILES CACTVS 3.341 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.341 Clc1cccc(c1)[S](=O)(=O)NC(=O)NCCCCCCCNC(=O)N[S](=O)(=O)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)S(=O)(=O)NC(=O)NCCCCCCCNC(=O)NS(=O)(=O)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C21H26Cl2N4O6S2/c22-16-8-6-10-18(14-16)34(30,31)26-20(28)24-12-4-2-1-3-5-13-25-21(29)27-35(32,33)19-11-7-9-17(23)15-19/h6-11,14-15H,1-5,12-13H2,(H2,24,26,28)(H2,25,27,29)

IUPAC InChI key

WYYQITAYQRQOJA-UHFFFAOYSA-N
R15

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned