Chemical Components in the PDB

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7CG : Summary

Code

7CG

One-letter code

X

Molecule name

2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
OpenEye OEToolkits 2.0.6 2,5-bis(bromanyl)-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)phenyl]benzenesulfonamide

Formula

C16 H14 Br2 N2 O3 S

Formal charge

0

Molecular weight

474.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(S(=O)(Nc1cc(ccc1)N2CCCC2=O)=O)c(Br)ccc3Br
SMILES CACTVS 3.385 Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cc(ccc3Br)Br
Canonical SMILES CACTVS 3.385 Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cc(ccc3Br)Br

IUPAC InChI

InChI=1S/C16H14Br2N2O3S/c17-11-6-7-14(18)15(9-11)24(22,23)19-12-3-1-4-13(10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2

IUPAC InChI key

NRKBTDDDQRBZAM-UHFFFAOYSA-N
7CG

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-04

Last modified at

2017-08-04

Status

Released

Obsoleted

Not Assigned