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- ChemComp-6MX: 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6MX
NameName: 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid

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Chemical information

Composition
Formula: C28H39N3O4S / Number of atoms: 75 / Formula weight: 513.692 / Formal charge: 0
Others

5l58

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6MX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L58
History
Create componentMay 30, 2016
Initial releaseDec 14, 2016
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 3.385OC(=O)C[CH]1CCN(C1)c2ccc(C(=O)N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4)c(SC6CCCCC6)n2
OpenEye OEToolkits 2.0.5c1cc(nc(c1C(=O)NC2C3CC4CC2CC(C4)(C3)O)SC5CCCCC5)N6CCC(C6)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H]1CCN(C1)c2ccc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC6CCCCC6)n2
OpenEye OEToolkits 2.0.5c1cc(nc(c1C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)O)SC5CCCCC5)N6CC[C@@H](C6)CC(=O)O

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InChI

InChI 1.03InChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18-,19-,20+,25-,28-/m1/s1

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InChIKey

InChI 1.03IYMNIQIFFGLPGI-MYDIHDSKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5l58:
Crystal structure of Iso-citrate Dehydrogenase 1 [IDH1 (R132H)] in complex with a novel inhibitor (Compound 2)

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