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- ChemComp-R04: (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: R04
NameName: (2E)-N-allyl-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-2-buten-1-amine

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Chemical information

Composition
Formula: C22H23BrFN3O / Number of atoms: 51 / Formula weight: 444.34 / Formal charge: 0
Others

1h3a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R04 / Model coordinates PDB-ID: 1H3A
History
Create componentAug 24, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / 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 10.04Brc3ccc(c2nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3
CACTVS 3.341CN(CC=C)CC=CCOc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
OpenEye OEToolkits 1.5.0Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=CCN(C)CC=C

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SMILES CANONICAL

CACTVS 3.341CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F
OpenEye OEToolkits 1.5.0Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC\C=C\C[N@](C)CC=C

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InChI

InChI 1.03InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+

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InChIKey

InChI 1.03YDWPQZUWZDRRSE-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
OpenEye OEToolkits 1.5.0(E)-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-but-2-en-1-amine

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PDB entries

Showing all 1 items

PDB-1h3a:
Structures of Human Oxidosqualene Cyclase Inhibitors Bound to an Homologous Enzyme

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