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- ChemComp-Q6I: (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6I
NameName: (3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone

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Chemical information

Composition
Formula: C18H17BrN2OS / Number of atoms: 40 / Formula weight: 389.309 / Formal charge: 0
Others

7fww

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWW
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
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

ACDLabs 12.01O=C(N1CCCCS\C1=N/c1ccccc1)c1cccc(Br)c1
CACTVS 3.385Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)N=C2N(CCCCS2)C(=O)c3cccc(c3)Br

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SMILES CANONICAL

CACTVS 3.385Brc1cccc(c1)C(=O)N2CCCCSC2=Nc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)/N=C\2/N(CCCCS2)C(=O)c3cccc(c3)Br

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InChI

InChI 1.06InChI=1S/C18H17BrN2OS/c19-15-8-6-7-14(13-15)17(22)21-11-4-5-12-23-18(21)20-16-9-2-1-3-10-16/h1-3,6-10,13H,4-5,11-12H2/b20-18-

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InChIKey

InChI 1.06PHGWIHJDMHTLMX-ZZEZOPTASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-bromophenyl)[(2Z)-2-(phenylimino)-1,3-thiazepan-3-yl]methanone
OpenEye OEToolkits 2.0.7(3-bromophenyl)-[(2~{Z})-2-phenylimino-1,3-thiazepan-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-7fww:
Crystal Structure of human FABP4 in complex with (3-bromophenyl)-[(2Z)-2-phenylimino-1,3-thiazepan-3-yl]methanone

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