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- ChemComp-ZFP: 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZFP
NameName: 1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine

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Chemical information

Composition
Formula: C17H19NS / Number of atoms: 38 / Formula weight: 269.404 / Formal charge: 0
Others

7mfz

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZFP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MFZ
History
Create componentApr 17, 2021
Initial releaseJan 12, 2022
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 12.01C/C(=C\C)c1ccc(s1)c1ccc(cc1)N1CCC1
CACTVS 3.385CC=C(C)c1sc(cc1)c2ccc(cc2)N3CCC3
OpenEye OEToolkits 2.0.7CC=C(C)c1ccc(s1)c2ccc(cc2)N3CCC3

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SMILES CANONICAL

CACTVS 3.385C/C=C(C)/c1sc(cc1)c2ccc(cc2)N3CCC3
OpenEye OEToolkits 2.0.7C/C=C(\C)/c1ccc(s1)c2ccc(cc2)N3CCC3

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InChI

InChI 1.03InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+

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InChIKey

InChI 1.03UJDWZSVKXHLFTM-QLKAYGNNSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
OpenEye OEToolkits 2.0.71-[4-[5-[(~{E})-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine

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PDB entries

Showing all 1 items

PDB-7mfz:
The Crystal Structure of Domain-Swapped Trimer Q108K:K40D:T53A:R58L:Q38F:Q4F Mutant of HCRBPII Bound with LizFluor3 Chromophore Showing Excited State Intermolecular Proton Transfer

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