Chemical Components in the PDB

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Q3Q : Summary

Code

Q3Q

One-letter code

X

Molecule name

Carborane closo-butyl-sulfonamide

Systematic names

Not Assigned

Formula

C6 H10 B10 N O2 S

Formal charge

0

Molecular weight

268.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CCCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18[B]47%14%16
Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787B911C232B4%105C7612CCCCS(=O)(=O)N

IUPAC InChI

InChI=1S/C6H10B10NO2S/c17-20(18,19)4-2-1-3-6-5-7(6)9(5)10(5)8(5,6)12(6)11(6,7)13(7,9)15(9,10)14(8,10,12)16(11,12,13)15/h1-4H2,(H2,17,18,19)

IUPAC InChI key

IVOGNIVEOIPVME-UHFFFAOYSA-N
Q3Q

wwPDB Information

Atom count

30 (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