Chemical Components in the PDB

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A4F : Summary

Code

A4F

One-letter code

X

Molecule name

5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Synonyms

5-aminofluorescein

Systematic names

ProgramVersionName
ACDLabs 12.01 5-amino-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
OpenEye OEToolkits 1.9.2 5-azanyl-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

Formula

C20 H13 N O5

Formal charge

0

Molecular weight

347.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(c1cc(N)ccc1C2=C4C=CC(C=C4Oc3c2ccc(c3)O)=O)=O
SMILES CACTVS 3.385 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1N)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
Canonical SMILES CACTVS 3.385 Nc1ccc(c(c1)C(O)=O)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1N)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O

IUPAC InChI

InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25)

IUPAC InChI key

UTUYQGGHTUQHQQ-UHFFFAOYSA-N
A4F

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned