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- ChemComp-NUX: 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: NUX
NameName: 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one
Synonyms: 1-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl-3,3-bis(fluoranyl)pentan-2-one

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Chemical information

Composition
Formula: C24H26Cl2F2N2O3S / Number of atoms: 60 / Formula weight: 531.443 / Formal charge: 0
Others

8aqf

Type: non-polymer / PDB classification: HETAIN / Three letter code: NUX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AQF
History
Create componentAug 23, 2022
Initial releaseAug 23, 2023
Modify descriptorSep 23, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(F)(F)C(=O)C[S](=O)c1ccc(cc1Cl)C(=O)N2CCN([CH](C)[CH]2C)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7CCC(C(=O)CS(=O)c1ccc(cc1Cl)C(=O)N2CCN(C(C2C)C)c3cccc(c3)Cl)(F)F

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SMILES CANONICAL

CACTVS 3.385CCC(F)(F)C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@@H](C)[C@@H]2C)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7CCC(C(=O)C[S@@](=O)c1ccc(cc1Cl)C(=O)N2CCN([C@H]([C@@H]2C)C)c3cccc(c3)Cl)(F)F

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InChI

InChI 1.06InChI=1S/C24H26Cl2F2N2O3S/c1-4-24(27,28)22(31)14-34(33)21-9-8-17(12-20(21)26)23(32)30-11-10-29(15(2)16(30)3)19-7-5-6-18(25)13-19/h5-9,12-13,15-16H,4,10-11,14H2,1-3H3/t15-,16-,34+/m0/s1

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InChIKey

InChI 1.06WYHRZGBTLDYJGW-GLVLYPABSA-N

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PDB entries

Showing all 1 items

PDB-8aqf:
CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND LEI-515

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