Chemical Components in the PDB

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R75 : Summary

Code

R75

One-letter code

X

Molecule name

[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone

Formula

C17 H12 Br2 O3

Formal charge

0

Molecular weight

424.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
Canonical SMILES CACTVS 3.385 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br

IUPAC InChI

InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

IUPAC InChI key

WHQCHUCQKNIQEC-UHFFFAOYSA-N
R75

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-14

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned