Chemical Components in the PDB

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P7Z : Summary

Code

P7Z

One-letter code

X

Molecule name

Ortho-Carborane di-propyl-sulfonamide

Systematic names

Not Assigned

Formula

C8 H16 B10 N2 O4 S2

Formal charge

0

Molecular weight

376.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)CCC[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(CCC[S](N)(=O)=O)[B]47%14%16
SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787B911C232(B4%105C7612CCCS(=O)(=O)N)CCCS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)CCC[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(CCC[S](N)(=O)=O)[B]47%14%16
Canonical SMILES OpenEye OEToolkits 2.0.7 B1234B567B189B212B33%10B454B656B787B911C232(B4%105C7612CCCS(=O)(=O)N)CCCS(=O)(=O)N

IUPAC InChI

InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-8(4-2-6-26(20,23)24)9(7)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,21,22)(H2,20,23,24)

IUPAC InChI key

MVCYXZQFBQXOJM-UHFFFAOYSA-N
P7Z

wwPDB Information

Atom count

42 (26 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