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- ChemComp-H3C: N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: H3C
NameName: N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

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Chemical information

Composition
Formula: C18H14FN5OS / Number of atoms: 40 / Formula weight: 367.4 / Formal charge: 0
Others

7dcz

Type: non-polymer / PDB classification: HETAIN / Three letter code: H3C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DCZ
History
Create componentOct 29, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / PubChem / SureChEMBL / 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(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.7CC1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@]1(C=CSC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.7C[C@]1(C=CSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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InChI

InChI 1.03InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

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InChIKey

InChI 1.03VLLFGVHGKLDDLW-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7dcz:
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide

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