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- ChemComp-MA9: (3R,4R)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-T... -

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Basic information

EntryDatabase: PDB chemical components / ID: MA9
NameName: (3R,4R)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine

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Chemical information

Composition
Formula: C22H21F3N4O2S / Number of atoms: 53 / Formula weight: 462.488 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MA9 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=S(=O)(c1cccc(c1)c2ncnc(c2)N4CCC(c3cc(F)c(F)cc3F)C(N)C4)C
CACTVS 3.341C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[CH]([CH](N)C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CCC(C(C3)N)c4cc(c(cc4F)F)F

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1cccc(c1)c2cc(ncn2)N3CC[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F

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InChI

InChI 1.03InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1

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InChIKey

InChI 1.03GOBIXGZJSMAOFV-QRWLVFNGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-1-{6-[3-(methylsulfonyl)phenyl]pyrimidin-4-yl}-4-(2,4,5-trifluorophenyl)piperidin-3-amine
OpenEye OEToolkits 1.5.0(3R,4R)-1-[6-(3-methylsulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-amine

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PDB entries

Showing all 1 items

PDB-2oqv:
Human Dipeptidyl Peptidase IV (DPP4) with piperidine-constrained phenethylamine

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