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- ChemComp-SKW: ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: SKW
NameName: ~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide
Synonyms: (S)-N-(3-(2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl)phenyl)-5-bromopicolinamide

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Chemical information

Composition
Formula: C17H17BrN4OS / Number of atoms: 41 / Formula weight: 405.312 / Formal charge: 0
Others

7b1e

Type: non-polymer / PDB classification: HETAIN / Three letter code: SKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B1E
History
Create componentNov 24, 2020
Initial releaseApr 28, 2021
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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(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.7CC1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

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SMILES CANONICAL

CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cccc(NC(=O)c3ccc(Br)cn3)c2
OpenEye OEToolkits 2.0.7C[C@]1(CCSC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Br

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InChI

InChI 1.03InChI=1S/C17H17BrN4OS/c1-17(7-8-24-16(19)22-17)11-3-2-4-13(9-11)21-15(23)14-6-5-12(18)10-20-14/h2-6,9-10H,7-8H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1

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InChIKey

InChI 1.03FSIYTVBWWROBPT-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7b1e:
BACE1 IN COMPLEX WITH compound 3 (NB-641)

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