GXN Ligand Summary Page - RCSB PDB

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246,715Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API GXN

[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate

Created:	2018-10-17
Last modified:	2019-02-27

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1 entries where GXN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
Systematic Name (OpenEye OEToolkits)	[2-[(3-bromanyl-4,5-dimethoxy-phenyl)methyl]-7-methoxy-3,4-dihydro-1~{H}-isoquinolin-6-yl] sulfamate
Formula	C19 H23 Br N2 O6 S
Molecular Weight	487.365
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
Canonical SMILES	CACTVS	3.385	COc1cc2CN(CCc2cc1O[S](N)(=O)=O)Cc3cc(Br)c(OC)c(OC)c3
Canonical SMILES	OpenEye OEToolkits	2.0.6	COc1cc(cc(c1OC)Br)CN2CCc3cc(c(cc3C2)OC)OS(=O)(=O)N
InChI	InChI	1.03	InChI=1S/C19H23BrN2O6S/c1-25-16-9-14-11-22(5-4-13(14)8-17(16)28-29(21,23)24)10-12-6-15(20)19(27-3)18(7-12)26-2/h6-9H,4-5,10-11H2,1-3H3,(H2,21,23,24)
InChIKey	InChI	1.03	AAQOREQGNICBFR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	122191576
ChEMBL	CHEMBL3622051

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