Chemical Components in the PDB

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Q38 : Summary

Code

Q38

One-letter code

X

Molecule name

Carborane nido-pentyl-sulfonamide

Systematic names

Not Assigned

Formula

C7 H12 B9 N O2 S

Formal charge

0

Molecular weight

271.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
SMILES OpenEye OEToolkits 2.0.7 B123B45B167B289B31B823B966B744B622C45C321CCCCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCCCC[C+]123[B-]45[B+]67[B-]89[C@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
Canonical SMILES OpenEye OEToolkits 2.0.7 B123B45B167B289B31B823B966B744B622[C@]45C321CCCCCS(=O)(=O)N

IUPAC InChI

InChI=1S/C7H12B9NO2S/c17-20(18,19)5-3-1-2-4-7-6-8-10-9(7)13(7)11(6,7)12(6,8)14(8,10)15(9,10,13)16(11,12,13)14/h1-5H2,(H2,17,18,19)

IUPAC InChI key

GTLHEFZDKOVWKR-UHFFFAOYSA-N
Q38

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-07

Last modified at

2020-10-23

Status

Released

Obsoleted

Not Assigned