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- ChemComp-1YY: (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YY
NameName: (2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol

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Chemical information

Composition
Formula: C23H30F3N3O4S2 / Number of atoms: 65 / Formula weight: 533.627 / Formal charge: 0
Others

4ly9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LY9
History
Create componentAug 9, 2013
Initial releaseNov 20, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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=S(=O)(N2CC(N(c1ccc(cc1)C(O)(C)C(F)(F)F)CC2)CN3C(C)COCC3)c4sccc4
CACTVS 3.385C[CH]1COCCN1C[CH]2CN(CCN2c3ccc(cc3)[C](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
OpenEye OEToolkits 1.7.6CC1COCCN1CC2CN(CCN2c3ccc(cc3)C(C)(C(F)(F)F)O)S(=O)(=O)c4cccs4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@@](C)(O)C(F)(F)F)[S](=O)(=O)c4sccc4
OpenEye OEToolkits 1.7.6C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4

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InChI

InChI 1.03InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1

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InChIKey

InChI 1.03OJTJLEFGCNYTBQ-RBDMOPTHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol
OpenEye OEToolkits 1.7.6(2R)-1,1,1-tris(fluoranyl)-2-[4-[(2S)-2-[[(3S)-3-methylmorpholin-4-yl]methyl]-4-thiophen-2-ylsulfonyl-piperazin-1-yl]phenyl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-4ly9:
Human GKRP complexed to AMG-1694 [(2R)-1,1,1-trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol] and sorbitol-6-phosphate

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