Chemical Components in the PDB

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A0B : Summary

Code

A0B

One-letter code

X

Molecule name

Phloxine B

Synonyms

Cyanosine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2,4,5,7-tetrakis(bromanyl)-9-[2-carboxy-3,4,5,6-tetrakis(chloranyl)phenyl]-6-oxidanylidene-xanthen-3-olate

Formula

C20 H3 Br4 Cl4 O5

Formal charge

-1

Molecular weight

784.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
SMILES OpenEye OEToolkits 2.0.6 c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br
Canonical SMILES CACTVS 3.385 OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3=C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br

IUPAC InChI

InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29/h1-2,29H,(H,31,32)/p-1

IUPAC InChI key

RIVZUHBWXRGVOG-UHFFFAOYSA-M
A0B

wwPDB Information

Atom count

36 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned