Chemical Components in the PDB

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FEF : Summary

Code

FEF

One-letter code

X

Molecule name

(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-{O-[(3R)-3,4-dihydroxybutyl]oxime}
OpenEye OEToolkits 1.5.0 (3Z)-3-[(3E)-3-[(3R)-3,4-dihydroxybutoxy]imino-1H-indol-2-ylidene]-1H-indol-2-one

Formula

C20 H19 N3 O4

Formal charge

0

Molecular weight

365.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(\c1ccccc1N2)=C4\C(=N\OCCC(O)CO)\c3ccccc3N4
SMILES CACTVS 3.341 OC[CH](O)CCON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2
Canonical SMILES CACTVS 3.341 OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)/C(=C/3\C(=N\OCC[C@H](CO)O)\c4ccccc4N3)/C(=O)N2

IUPAC InChI

InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1

IUPAC InChI key

RKUMZEVCWKZXFV-YOCZKUTFSA-N
FEF

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned