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- ChemComp-C7O: N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dit... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7O
NameName: N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2,9$l^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C21H23F2N5O4S2 / Number of atoms: 57 / Formula weight: 511.565 / Formal charge: 0
Others

6jsn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JSN
History
Create componentApr 12, 2019
Initial releaseAug 28, 2019
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 3.385C[C]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6CC1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(N=C(N)SCC12CC[S](=O)(=O)CC2)c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F
OpenEye OEToolkits 2.0.6C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)c3cc(ccc3F)NC(=O)c4cnc(cn4)OCF

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InChI

InChI 1.03InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1

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InChIKey

InChI 1.03DZTJZUAOGBUBNK-HXUWFJFHSA-N

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PDB entries

Showing all 2 items

PDB-6jsn:
Crystal Structure of BACE1 in complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide

PDB-6jsz:
BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl}-5-(fluoromethoxy)pyrazine-2-carboxamide

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