Chemical Components in the PDB

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P6Q : Summary

Code

P6Q

One-letter code

X

Molecule name

Meta-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]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10
SMILES OpenEye OEToolkits 2.0.7 B12B34B156B37B8B79C813B4B12B31C95(B61)CCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10
Canonical SMILES OpenEye OEToolkits 2.0.7 B12B34B156B37B8B79C813B4B12B31C95(B61)CCCS(=O)(=O)N

IUPAC InChI

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

IUPAC InChI key

QLNJPQJBMGLBKN-UHFFFAOYSA-N
P6Q

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