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- ChemComp-Y3S: (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y3S
NameName: (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide

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Chemical information

Composition
Formula: C18H20FN3O3S / Number of atoms: 46 / Formula weight: 377.433 / Formal charge: 0
Others

8bw4

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y3S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BW4
History
Create componentFeb 3, 2021
Initial releaseFeb 17, 2021
Modify coordinatesDec 14, 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

CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[CH]2C)C(=O)c3sccc3F)cc1
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(NC(=O)N2CCN(C[C@H]2C)C(=O)c3sccc3F)cc1
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)Nc2ccc(cc2)OC)C(=O)c3c(ccs3)F

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InChI

InChI 1.06InChI=1S/C18H20FN3O3S/c1-12-11-21(17(23)16-15(19)7-10-26-16)8-9-22(12)18(24)20-13-3-5-14(25-2)6-4-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)/t12-/m1/s1

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InChIKey

InChI 1.06IFZPOZKASMLFRK-GFCCVEGCSA-N

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PDB entries

Showing all 1 items

PDB-8bw4:
PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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