Chemical Components in the PDB

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FDS : Summary

Code

FDS

One-letter code

X

Molecule name

FLUORESCIN

Systematic names

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

Formula

C20 H14 O5

Formal charge

0

Molecular weight

334.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
SMILES CACTVS 3.341 OC(=O)c1ccccc1[CH]2c3ccc(O)cc3Oc4cc(O)ccc24
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2c3ccc(cc3Oc4c2ccc(c4)O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccccc1[C@@H]2c3ccc(O)cc3Oc4cc(O)ccc24
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2c3ccc(cc3Oc4c2ccc(c4)O)O)C(=O)O

IUPAC InChI

InChI=1S/C20H14O5/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/h1-10,19,21-22H,(H,23,24)

IUPAC InChI key

MURGITYSBWUQTI-UHFFFAOYSA-N
FDS

wwPDB Information

Atom count

39 (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

2011-06-04

Status

Released

Obsoleted

Not Assigned