Chemical Components in the PDB

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P8B : Summary

Code

P8B

One-letter code

X

Molecule name

Para-Carborane propyl-sulfonamide

Systematic names

Not Assigned

Formula

C5 H8 B10 N O2 S

Formal charge

0

Molecular weight

254.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18
SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10C454B656B433B%1011B353B768C9213CCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18
Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10C454B656B433B%1011B353B768C9213CCCS(=O)(=O)N

IUPAC InChI

InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-11-6-4-7(6,11)9(4)10(4)8(4,6)12(5,6,11)14(5,8,10)15(5,9,10)13(5,7,9)11/h1-3H2,(H2,16,17,18)

IUPAC InChI key

HBQBYDZBZCGZJU-UHFFFAOYSA-N
P8B

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-16

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned