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- ChemComp-GX6: N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azas... -

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Basic information

EntryDatabase: PDB chemical components / ID: GX6
NameName: N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C23H18F3N5O2 / Number of atoms: 51 / Formula weight: 453.417 / Formal charge: 0
Others

7d5a

Type: non-polymer / PDB classification: HETAIN / Three letter code: GX6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D5A
History
Create componentOct 1, 2020
Initial releaseMar 31, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
OpenEye OEToolkits 2.0.7CC#CC1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N

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SMILES CANONICAL

CACTVS 3.385CC#C[C@@]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
OpenEye OEToolkits 2.0.7CC#C[C@]1(C2(CC(C2)(F)F)COC(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)C#N

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InChI

InChI 1.03InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1

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InChIKey

InChI 1.03GBDJTQDCHCBNSY-HSZRJFAPSA-N

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PDB entries

Showing all 2 items

PDB-7d5a:
Crystal Structure of BACE1 in complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

PDB-7d5u:
BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1-yn-1-yl)-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

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