Chemical Components in the PDB

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FLQ : Summary

Code

FLQ

One-letter code

X

Molecule name

N-[6-(ACETYLAMINO)HEXYL]-3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXAMIDE

Synonyms

FLUORESCEIN ADDUCT

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
OpenEye OEToolkits 1.5.0 N-(6-acetamidohexyl)-3',6'-dihydroxy-1-oxo-spiro[2-benzofuran-3,9'-xanthene]-5-carboxamide

Formula

C29 H28 N2 O7

Formal charge

0

Molecular weight

516.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCCCCCCNC(=O)c5cc1c(C(=O)OC13c4ccc(O)cc4Oc2cc(O)ccc23)cc5)C
SMILES CACTVS 3.341 CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O
Canonical SMILES CACTVS 3.341 CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCCCCCNC(=O)c1ccc2c(c1)C3(c4ccc(cc4Oc5c3ccc(c5)O)O)OC2=O

IUPAC InChI

InChI=1S/C29H28N2O7/c1-17(32)30-12-4-2-3-5-13-31-27(35)18-6-9-21-24(14-18)29(38-28(21)36)22-10-7-19(33)15-25(22)37-26-16-20(34)8-11-23(26)29/h6-11,14-16,33-34H,2-5,12-13H2,1H3,(H,30,32)(H,31,35)

IUPAC InChI key

NYDPRVGMTFCAQC-UHFFFAOYSA-N
FLQ

wwPDB Information

Atom count

66 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned