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- ChemComp-O30: N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: O30
NameName: N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C22H28F3N5O2S / Number of atoms: 61 / Formula weight: 483.55 / Formal charge: 0
Others

3o2a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O2A
History
Create componentJul 23, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCCN)CCCC4
CACTVS 3.370NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
OpenEye OEToolkits 1.7.0C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1

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SMILES CANONICAL

CACTVS 3.370NCCCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
OpenEye OEToolkits 1.7.0C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NCCCN)C(F)(F)F)C1

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InChI

InChI 1.03InChI=1S/C22H28F3N5O2S/c23-22(24,25)19-13-6-1-3-8-15(13)30(29-19)12-17(31)28-21-18(20(32)27-11-5-10-26)14-7-2-4-9-16(14)33-21/h1-12,26H2,(H,27,32)(H,28,31)

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InChIKey

InChI 1.03PLZLSUZBJUOGBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-aminopropyl)-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.0N-(3-azanylpropyl)-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

Showing all 1 items

PDB-3o2a:
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator

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