Chemical Components in the PDB

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LD3 : Summary

Code

LD3

One-letter code

X

Molecule name

meta-carboran-propylsulfonamid

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]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19
SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911B232B715C4%1062CCCS(=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]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]%11%13([B]47%12%18)[C]%14%16%17%19
Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787C911B232B715C4%1062CCCS(=O)(=O)N

IUPAC InChI

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

IUPAC InChI key

GZJGPPMPTGFUSA-UHFFFAOYSA-N
LD3

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

2022-06-30

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned