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- ChemComp-MG9: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)pi... -

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Basic information

EntryDatabase: PDB chemical components / ID: MG9
NameName: 2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms: AMG-3969

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Chemical information

Composition
Formula: C21H20F6N4O3S / Number of atoms: 55 / Formula weight: 522.464 / Formal charge: 0
Others

4mqu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MG9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MQU
History
Create componentOct 2, 2013
Initial releaseMay 7, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3
CACTVS 3.385CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
OpenEye OEToolkits 1.7.6CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N

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SMILES CANONICAL

CACTVS 3.385CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
OpenEye OEToolkits 1.7.6CC#C[C@H]1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N

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InChI

InChI 1.03InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1

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InChIKey

InChI 1.03SIFKNECWLVONIH-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol
OpenEye OEToolkits 1.7.62-[4-[(2S)-4-(6-azanylpyridin-3-yl)sulfonyl-2-prop-1-ynyl-piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexakis(fluoranyl)propan-2-ol

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PDB entries

Showing all 1 items

PDB-4mqu:
Human GKRP complexed to AMG-3969 and S6P

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