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- ChemComp-6N3: (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6N3
NameName: (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

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Chemical information

Composition
Formula: C27H37N3O5 / Number of atoms: 72 / Formula weight: 483.6 / Formal charge: 0
Others

5l57

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6N3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L57
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 3.385CC(C)CCOc1nc(ccc1C(=O)N[CH]2[CH]3CC4C[CH]2CC(O)(C4)C3)N5C[CH]6[CH](C5)[CH]6C(O)=O
OpenEye OEToolkits 2.0.5CC(C)CCOc1c(ccc(n1)N2CC3C(C2)C3C(=O)O)C(=O)NC4C5CC6CC4CC(C6)(C5)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CCOc1nc(ccc1C(=O)N[C@H]2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(O)=O
OpenEye OEToolkits 2.0.5CC(C)CCOc1c(ccc(n1)N2C[C@@H]3[C@H](C2)C3C(=O)O)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(C6)O

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InChI

InChI 1.03InChI=1S/C27H37N3O5/c1-14(2)5-6-35-25-18(3-4-21(28-25)30-12-19-20(13-30)22(19)26(32)33)24(31)29-23-16-7-15-8-17(23)11-27(34,9-15)10-16/h3-4,14-17,19-20,22-23,34H,5-13H2,1-2H3,(H,29,31)(H,32,33)/t15-,16-,17+,19-,20+,22+,23-,27-

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InChIKey

InChI 1.03IXFGEDLOELTAGL-XVRJTNSXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5l57:
Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a)

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