Chemical Components in the PDB

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L5E : Summary

Code

L5E

One-letter code

X

Molecule name

[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

Formula

C11 H14 Br2 N O2

Formal charge

1

Molecular weight

352.042 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br
Canonical SMILES CACTVS 3.385 [NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br

IUPAC InChI

InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1

IUPAC InChI key

JKSZJUHJLDPZJQ-JTQLQIEISA-O
L5E

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-22

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned