G4C Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API G4C

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

Created:	2020-07-21
Last modified:	2021-03-03

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4 entries where G4C is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	61
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	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
Systematic Name (OpenEye OEToolkits)	2-[2,6-bis(chloranyl)phenyl]-1-[(1~{S},3~{R})-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethanone
Formula	C24 H29 Cl2 N O3
Molecular Weight	450.398
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
SMILES	OpenEye OEToolkits	2.0.7	CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	XHCSBQBBGNQINS-DOTOQJQBSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB19034
Name	Mevidalen
Groups	investigational
Description	Mevidalen is under investigation in clinical trial NCT03305809 (A Study of LY3154207 in Participants With Dementia Due to Lewy Body Dementia (LBD) Associated With Idiopathic Parkinson's Disease (PD) or Dementia With Lewy Bodies (DLB)).
Synonyms	Ethanone, 2-(2,6-dichlorophenyl)-1-((1s,3r)-3,4-dihydro-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-2(1h)-isoquinolinyl)- Mevidalen 2-(2,6-dichlorophenyl)-1-((1s,3r)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydroisoquinolin-2(1h)-yl)ethanone
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	1638667-79-4

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3421729
PubChem	86290953
ChEMBL	CHEMBL3421729
CCDC/CSD	KOWXAY, KOWXIG

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