Chemical Components in the PDB

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FBR : Summary

Code

FBR

One-letter code

X

Molecule name

(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

Systematic names

ProgramVersionName
ACDLabs 10.04 (9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one
OpenEye OEToolkits 1.5.0 (9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

Formula

C17 H19 Br O2

Formal charge

0

Molecular weight

335.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C(Br)=C2c1c(cc(O)cc1)CC2(CCCC)CC3
SMILES CACTVS 3.341 CCCC[C]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
SMILES OpenEye OEToolkits 1.5.0 CCCCC12CCC(=O)C(=C1c3ccc(cc3C2)O)Br
Canonical SMILES CACTVS 3.341 CCCC[C@@]12CCC(=O)C(=C1c3ccc(O)cc3C2)Br
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@@]12CCC(=O)C(=C1c3ccc(cc3C2)O)Br

IUPAC InChI

InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

IUPAC InChI key

FTEBGBCQCYMDPH-KRWDZBQOSA-N
FBR

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned