Chemical Components in the PDB

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21P : Summary

Code

21P

One-letter code

X

Molecule name

4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid
OpenEye OEToolkits 1.5.0 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-6-yl)-1,3-dioxolan-2-yl]benzoic acid

Formula

C21 H26 O4 Si2

Formal charge

0

Molecular weight

398.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)[Si](C[Si]4(C)C)(C)C
SMILES CACTVS 3.341 C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C
Canonical SMILES CACTVS 3.341 C[Si]1(C)C[Si](C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[Si]1(C[Si](c2c1ccc(c2)C3(OCCO3)c4ccc(cc4)C(=O)O)(C)C)C

IUPAC InChI

InChI=1S/C21H26O4Si2/c1-26(2)14-27(3,4)19-13-17(9-10-18(19)26)21(24-11-12-25-21)16-7-5-15(6-8-16)20(22)23/h5-10,13H,11-12,14H2,1-4H3,(H,22,23)

IUPAC InChI key

JJYIDLOYXKNNAS-UHFFFAOYSA-N
21P

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned