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Summary Geometry Related PDB entries

XEQ

Summary

Name:	(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one
Formula:	C19 H27 N O3
Formal charge:	0
Formula weight:	317.423 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S},11~{b}~{R})-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11~{b}-hexahydrobenzo[a]quinolizin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16+/m0/s1
InChIKey	InChI	1.06	MKJIEFSOBYUXJB-GOEBONIOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
SMILES	CACTVS	3.385	COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@H]2CC1=O)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC

226262

PDB entries from 2024-10-16

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