Chemical Components in the PDB

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F6Y : Summary

Code

F6Y

One-letter code

X

Molecule name

3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
OpenEye OEToolkits 1.6.1 3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

Formula

C21 H12 O7

Formal charge

0

Molecular weight

376.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5
SMILES CACTVS 3.352 OC(=O)c1ccc2C(=O)O[C]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
SMILES OpenEye OEToolkits 1.6.1 c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
Canonical SMILES CACTVS 3.352 OC(=O)c1ccc2C(=O)O[C@]3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc2c(cc1C(=O)O)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

IUPAC InChI

InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)

IUPAC InChI key

BZTDTCNHAFUJOG-UHFFFAOYSA-N
F6Y

wwPDB Information

Atom count

40 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned