Chemical Components in the PDB

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TTO : Summary

Code

TTO

One-letter code

X

Molecule name

(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (3,4-dihydroxyphenyl)(triphenyl)arsonium
OpenEye OEToolkits 1.5.0 (3,4-dihydroxyphenyl)-triphenyl-arsanium

Formula

C24 H20 As O2

Formal charge

1

Molecular weight

415.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc1cc(ccc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4
SMILES CACTVS 3.341 Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccc(c(c4)O)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1O)[As+](c2ccccc2)(c3ccccc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)[As+](c2ccccc2)(c3ccccc3)c4ccc(c(c4)O)O

IUPAC InChI

InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1

IUPAC InChI key

AYGYLFIDAXGERM-UHFFFAOYSA-O
TTO

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-02-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned