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- ChemComp-O26: 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: O26
NameName: 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C20H29N5O2S / Number of atoms: 57 / Formula weight: 403.542 / Formal charge: 0
Others

3o6i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O6I
History
Create componentJul 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N
CACTVS 3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC

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SMILES CANONICAL

CACTVS 3.370CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC

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InChI

InChI 1.03InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)

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InChIKey

InChI 1.03ORJNBGRVTFLPLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.02-[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3o6i:
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator

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