Chemical Components in the PDB

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B19 : Summary

Code

B19

One-letter code

X

Molecule name

N-{[(3AS,5AR,8AR,8BS)-2,2,7,7-TETRAMETHYLTETRAHYDRO-3AH-BIS[1,3]DIOXOLO[4,5-B:4',5'-D]PYRAN-3A-YL]METHYL}SULFAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl}sulfamide (non-preferred name)

Formula

C12 H22 N2 O7 S

Formal charge

0

Molecular weight

338.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)NCC23OCC1OC(OC1C3OC(O2)(C)C)(C)C
SMILES CACTVS 3.341 CC1(C)O[CH]2CO[C]3(CN[S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1
SMILES OpenEye OEToolkits 1.5.0 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNS(=O)(=O)N)C
Canonical SMILES CACTVS 3.341 CC1(C)O[C@@H]2CO[C@@]3(CN[S](N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNS(=O)(=O)N)C

IUPAC InChI

InChI=1S/C12H22N2O7S/c1-10(2)18-7-5-17-12(6-14-22(13,15)16)9(8(7)19-10)20-11(3,4)21-12/h7-9,14H,5-6H2,1-4H3,(H2,13,15,16)/t7-,8-,9+,12+/m1/s1

IUPAC InChI key

NQRKKQKMTGLNOZ-XBWDGYHZSA-N
B19

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned