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- ChemComp-6S4: (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6S4
NameName: (3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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Chemical information

Composition
Formula: C14H20N2O / Number of atoms: 37 / Formula weight: 232.321 / Formal charge: 0
Others

5ke2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6S4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KE2
History
Create componentJun 10, 2016
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)NC(=O)[CH]1Cc2ccccc2CN1
OpenEye OEToolkits 2.0.5CC(C)(C)NC(=O)C1Cc2ccccc2CN1

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1
OpenEye OEToolkits 2.0.5CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1

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InChI

InChI 1.03InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1

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InChIKey

InChI 1.03DMJXRYSGXCLCFP-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5ke2:
Crystal structure of SETDB1 Tudor domain in complex with inhibitor XST06472A

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