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- ChemComp-JYJ: {4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thi... -

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Basic information

EntryDatabase: PDB chemical components / ID: JYJ
NameName: {4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone

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Chemical information

Composition
Formula: C19H19ClN2O2S / Number of atoms: 44 / Formula weight: 374.884 / Formal charge: 0
Others

6mtn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JYJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MTN
History
Create componentOct 22, 2018
Initial releaseJan 16, 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

ACDLabs 12.01C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl
CACTVS 3.385Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4cscc4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)C2(CC2)C(=O)N3CCN(CC3)C(=O)c4ccsc4

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InChI

InChI 1.03InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2

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InChIKey

InChI 1.03QLLWPYBYUHWDTN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
OpenEye OEToolkits 2.0.6[4-[1-(3-chlorophenyl)cyclopropyl]carbonylpiperazin-1-yl]-thiophen-3-yl-methanone

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PDB entries

Showing all 1 items

PDB-6mtn:
Crystal Structure of HIV-1 BG505 SOSIP.664 Prefusion Env Trimer Bound to Small Molecule HIV-1 Entry Inhibitor Compound 484 in Complex with Human Antibodies 3H109L and 35O22 at 3.0 Angstrom

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