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- ChemComp-G4C: 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4C
NameName: 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

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Chemical information

Composition
Formula: C24H29Cl2NO3 / Number of atoms: 59 / Formula weight: 450.398 / Formal charge: 0
Others

7ckz

Type: non-polymer / PDB classification: HETAIN / Three letter code: G4C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CKZ
History
Create componentJul 21, 2020
Initial releaseMar 3, 2021
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 3.385C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
OpenEye OEToolkits 2.0.7CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
OpenEye OEToolkits 2.0.7C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1

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InChIKey

InChI 1.03XHCSBQBBGNQINS-DOTOQJQBSA-N

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PDB entries

Showing all 4 items

PDB-7ckz:
Cryo-EM structure of Dopamine and LY3154207 bound dopamine receptor DRD1-Gs signaling complex

PDB-7ljc:
Allosteric modulator LY3154207 binding to SKF-81297-bound dopamine receptor 1 in complex with miniGs protein

PDB-7ljd:
Allosteric modulator LY3154207 binding to dopamine-bound dopamine receptor 1 in complex with miniGs protein

PDB-7x2f:
Cryo-EM structure of the dopamine and LY3154207-bound D1 dopamine receptor and mini-Gs complex

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