Chemical Components in the PDB

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FLU : Summary

Code

FLU

One-letter code

X

Molecule name

2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-BENZOIC ACID

Synonyms

FLUORESCEIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits 1.5.0 2-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid

Formula

C20 H12 O5

Formal charge

0

Molecular weight

332.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c4ccccc4C=1c3c(OC=2C=1C=CC(=O)C=2)cc(O)cc3
SMILES CACTVS 3.341 OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O

IUPAC InChI

InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)

IUPAC InChI key

YKGGGCXBWXHKIZ-UHFFFAOYSA-N
FLU

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned