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- ChemComp-7IC: 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IC
NameName: 6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole

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Chemical information

Composition
Formula: C21H18N2O2S / Number of atoms: 44 / Formula weight: 362.445 / Formal charge: 0
Others

7fee

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FEE
History
Create componentOct 5, 2021
Initial releaseJun 15, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1ccc2c([nH]c(c3ccccc3)c2[CH](C[N+]([O-])=O)c4sccc4)c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]c(c2C(C[N+](=O)[O-])c3cccs3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2c([nH]c(c3ccccc3)c2[C@@H](C[N+]([O-])=O)c4sccc4)c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]c(c2[C@@H](C[N+](=O)[O-])c3cccs3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3/t17-/m0/s1

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InChIKey

InChI 1.03RJSPNRDBWHHFMH-KRWDZBQOSA-N

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PDB entries

Showing all 2 items

PDB-7fee:
Crystal structure of the allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1

PDB-7wv9:
Allosteric modulator ZCZ011 binding to CP55940-bound cannabinoid receptor 1 in complex with Gi protein

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