Chemical Components in the PDB

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1FO : Summary

Code

1FO

One-letter code

X

Molecule name

6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z,5E)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
OpenEye OEToolkits 1.7.6 6-[4-(3-fluorophenyl)carbonyl-1H-pyrrol-2-yl]-2-oxidanyl-4-oxidanylidene-hexa-2,5-dienoic acid

Formula

C17 H12 F N O5

Formal charge

0

Molecular weight

329.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(/C=C/C(=O)\C=C(/O)C(=O)O)nc1)c2cccc(F)c2
SMILES CACTVS 3.370 OC(=O)C(O)=CC(=O)C=Cc1[nH]cc(c1)C(=O)c2cccc(F)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O
Canonical SMILES CACTVS 3.370 OC(=O)C(/O)=C/C(=O)\C=C\c1[nH]cc(c1)C(=O)c2cccc(F)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C(=O)c2cc([nH]c2)C=CC(=O)C=C(C(=O)O)O

IUPAC InChI

InChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8-

IUPAC InChI key

WQEAOCAOIXLGFY-OQLOTXMNSA-N
1FO

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-17

Last modified at

2013-08-30

Status

Released

Obsoleted

Not Assigned