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- ChemComp-BIA: 1-(3,4,DIHYDROXY-5-NITROPHENYL)-3-{4-[3-(TRIFLUOROMETHYL) PHENYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: BIA
NameName: 1-(3,4,dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl) phenyl] piperazin-1-yl}propan-1-one
Synonyms: BIA 3-335

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Chemical information

Composition
Formula: C20H20F3N3O5 / Number of atoms: 51 / Formula weight: 439.385 / Formal charge: 0
Others

1h1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BIA / Model coordinates PDB-ID: 1H1D
History
Create componentJul 12, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / NMRShiftDB / PubChem / PubChem_TPharma / 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 10.04[O-][N+](=O)c3c(O)c(O)cc(C(=O)CCN2CCN(c1cc(ccc1)C(F)(F)F)CC2)c3
CACTVS 3.341Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341Oc1cc(cc(c1O)[N+]([O-])=O)C(=O)CCN2CCN(CC2)c3cccc(c3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N2CCN(CC2)CCC(=O)c3cc(c(c(c3)O)O)[N+](=O)[O-])C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2

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InChIKey

InChI 1.03KVIVJQWOYSWCCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3,4-dihydroxy-5-nitrophenyl)-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 1.5.01-(3,4-dihydroxy-5-nitro-phenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-1h1d:
Catechol O-Methyltransferase

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