Chemical Components in the PDB

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BB3 : Summary

Code

BB3

One-letter code

X

Molecule name

3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide
OpenEye OEToolkits 1.5.0 3-(3,5-dibromo-4-hydroxy-phenyl)carbonyl-2-ethyl-N,N-dimethyl-1-benzofuran-6-sulfonamide

Formula

C19 H17 Br2 N O5 S

Formal charge

0

Molecular weight

531.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1cc(cc(Br)c1O)C(=O)c2c3ccc(cc3oc2CC)S(=O)(=O)N(C)C
SMILES CACTVS 3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br
Canonical SMILES CACTVS 3.341 CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCc1c(c2ccc(cc2o1)S(=O)(=O)N(C)C)C(=O)c3cc(c(c(c3)Br)O)Br

IUPAC InChI

InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3

IUPAC InChI key

FEYGJZKVMASWJB-UHFFFAOYSA-N
BB3

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned