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- ChemComp-1HW: 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1HW
NameName: 1-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone

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Chemical information

Composition
Formula: C21H18F4N2O4 / Number of atoms: 49 / Formula weight: 438.372 / Formal charge: 0
Others

4iti

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1HW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ITI
History
Create componentFeb 8, 2013
Initial releaseMar 13, 2013
External linksUniChem / ChemSpider / PubChem / 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 12.01FC(F)(F)Oc1ccc(cc1F)C4N(N=C3c2c(ccc(OC)c2)CCC34)C(=O)CO
CACTVS 3.370COc1ccc2CC[CH]3[CH](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C3=NN(C(C3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO

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SMILES CANONICAL

CACTVS 3.370COc1ccc2CC[C@H]3[C@H](N(N=C3c2c1)C(=O)CO)c4ccc(OC(F)(F)F)c(F)c4
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)C3=NN([C@@H]([C@@H]3CC2)c4ccc(c(c4)F)OC(F)(F)F)C(=O)CO

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InChI

InChI 1.03InChI=1S/C21H18F4N2O4/c1-30-13-5-2-11-3-6-14-19(15(11)9-13)26-27(18(29)10-28)20(14)12-4-7-17(16(22)8-12)31-21(23,24)25/h2,4-5,7-9,14,20,28H,3,6,10H2,1H3/t14-,20-/m1/s1

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InChIKey

InChI 1.03RPGVJSZQQKMKSB-JLTOFOAXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(3S,3aS)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone
OpenEye OEToolkits 1.7.61-[(3S,3aS)-3-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-oxidanyl-ethanone

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PDB entries

Showing all 1 items

PDB-4iti:
Crystal structure of RIP1 kinase in complex with necrostatin-3 analog

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