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FEF : Summary
Code
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FEF
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One-letter code
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X
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Molecule name
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(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}
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Systematic names
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Formula
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C20 H19 N3 O4
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Formal charge
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0
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Molecular weight
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365.383 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2C(\c1ccccc1N2)=C4\C(=N\OCCC(O)CO)\c3ccccc3N4 |
SMILES
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CACTVS |
3.341 |
OC[CH](O)CCON=C1C(Nc2ccccc12)=C3C(=O)Nc4ccccc34 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)C(=C3C(=NOCCC(CO)O)c4ccccc4N3)C(=O)N2 |
Canonical SMILES
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CACTVS |
3.341 |
OC[C@H](O)CCO/N=C1/C(Nc2ccccc12)=C3/C(=O)Nc4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)/C(=C/3\C(=N\OCC[C@H](CO)O)\c4ccccc4N3)/C(=O)N2 |
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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 |
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wwPDB Information |
Atom count
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46 (27 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-07-30
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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