G4C Ligand Summary Page - RCSB PDB

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227,933 Structures from the PDB 1,068,577 Computed 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

Find entries where: G4C is present as a standalone ligand in 4 entriesFind related ligands:Similar Ligands (Stereospecific)Similar Ligands (including Stereoisomers)Similar Ligands (Quick Screen)Similar Ligands (Substructure Stereospecific)Similar Ligands (Substructure including Stereoisomers)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
Identifiers	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
Isomeric SMILES	C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
InChI	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	XHCSBQBBGNQINS-DOTOQJQBSA-N

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

Related Resource References

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

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