Chemical Components in the PDB

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F6Z : Summary

Code

F6Z

One-letter code

X

Molecule name

3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
OpenEye OEToolkits 1.6.1 3',6'-dihydroxy-3-oxo-spiro[2-benzofuran-1,9'-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)c1cc2c(cc1)C4(OC2=O)c5ccc(O)cc5Oc3cc(O)ccc34
SMILES CACTVS 3.352 OC(=O)c1ccc2c(c1)C(=O)O[C]23c4ccc(O)cc4Oc5cc(O)ccc35
SMILES OpenEye OEToolkits 1.6.1 c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O
Canonical SMILES CACTVS 3.352 OC(=O)c1ccc2c(c1)C(=O)O[C@@]23c4ccc(O)cc4Oc5cc(O)ccc35
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc2c(cc1C(=O)O)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O

IUPAC InChI

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

IUPAC InChI key

NJYVEMPWNAYQQN-UHFFFAOYSA-N
F6Z

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