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Summary Geometry Related PDB entries

EWV

Summary

Name:	Epiberberine
Synonyms:	8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium
Formula:	C20 H18 N O4
Formal charge:	1
Formula weight:	336.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8,9-dimethoxy-11,12-dihydro-2H-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c5ccc1OCOc1c5c[n+]3CCc4c(c23)cc(c(c4)OC)OC
InChI	InChI	1.03	InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
InChIKey	InChI	1.03	FPJQGFLUORYYPE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CC[n+]3cc4c(ccc5OCOc45)cc3c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OC)-c3cc4ccc5c(c4c[n+]3CC2)OCO5

223532

PDB entries from 2024-08-07

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