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- ChemComp-6TA: ~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TA
NameName: ~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

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Chemical information

Composition
Formula: C21H30N4O3 / Number of atoms: 58 / Formula weight: 386.488 / Formal charge: 0
Others

5kit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KIT
History
Create componentJun 20, 2016
Initial releaseAug 31, 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)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3Cc4ccncc4C3
OpenEye OEToolkits 2.0.5CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N3Cc4ccncc4C3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3
OpenEye OEToolkits 2.0.5CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3

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InChI

InChI 1.03InChI=1S/C21H30N4O3/c1-20(2,3)28-19(27)24-8-5-21(6-9-24)10-17(21)12-23-18(26)25-13-15-4-7-22-11-16(15)14-25/h4,7,11,17H,5-6,8-10,12-14H2,1-3H3,(H,23,26)/t17-/m1/s1

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InChIKey

InChI 1.03DLHHFYXNVIMXSY-QGZVFWFLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate

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PDB entries

Showing all 1 items

PDB-5kit:
Crystal Structure of Nicotinamide Phosphoribosyltransferase (Nampt) in Complex with Inhibitors 37

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