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- ChemComp-SBI: SORBINIL -

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Basic information

EntryDatabase: PDB chemical components / ID: SBI
NameName: sorbinil
Commentinhibitor*YM

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Chemical information

Composition
Formula: C11H9FN2O3 / Number of atoms: 26 / Formula weight: 236.199 / Formal charge: 0
Others

1ah0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SBI / Model coordinates PDB-ID: 1AH0
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc3ccc2OCCC1(C(=O)NC(=O)N1)c2c3
CACTVS 3.341Fc1ccc2OCC[C]3(NC(=O)NC3=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)C3(CCO2)C(=O)NC(=O)N3

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SMILES CANONICAL

CACTVS 3.341Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3

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InChI

InChI 1.03InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1

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InChIKey

InChI 1.03LXANPKRCLVQAOG-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-6-fluoro-2,3-dihydro-2'H,5'H-spiro[chromene-4,4'-imidazolidine]-2',5'-dione
OpenEye OEToolkits 1.5.0(4S)-6-fluorospiro[chroman-4,5'-imidazolidine]-2',4'-dione

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PDB entries

Showing all 3 items

PDB-1ah0:
PIG ALDOSE REDUCTASE COMPLEXED WITH SORBINIL

PDB-2pdk:
Human aldose reductase mutant L301M complexed with sorbinil.

PDB-4ga8:
Human AKR1B10 mutant V301L complexed with NADP+ and sorbinil

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