Chemical Components in the PDB

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DFN : Summary

Code

DFN

One-letter code

X

Molecule name

3-[3-(2,3-DIHYDROXY-PROPYLAMINO)-PHENYL]-4-(5-FLUORO-1-METHYL-1H-INDOL-3-YL)-PYRROLE-2,5-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(3-{[(2S)-2,3-dihydroxypropyl]amino}phenyl)-4-(5-fluoro-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
OpenEye OEToolkits 1.5.0 3-[3-[[(2S)-2,3-dihydroxypropyl]amino]phenyl]-4-(5-fluoro-1-methyl-indol-3-yl)pyrrole-2,5-dione

Formula

C22 H20 F N3 O4

Formal charge

0

Molecular weight

409.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C(c1cccc(NCC(O)CO)c1)=C(c3c2cc(F)ccc2n(c3)C)C(=O)N4
SMILES CACTVS 3.341 Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[CH](O)CO)c4
SMILES OpenEye OEToolkits 1.5.0 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NCC(CO)O
Canonical SMILES CACTVS 3.341 Cn1cc(c2cc(F)ccc12)C3=C(C(=O)NC3=O)c4cccc(NC[C@H](O)CO)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(c2c1ccc(c2)F)C3=C(C(=O)NC3=O)c4cccc(c4)NC[C@@H](CO)O

IUPAC InChI

InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1

IUPAC InChI key

RPGZQOOZHIEPJW-HNNXBMFYSA-N
DFN

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned