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Summary Geometry Related PDB entries

OBQ

Summary

Name:	(3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one
Formula:	C21 H22 N2 O6
Formal charge:	0
Formula weight:	398.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{S})-7-azanyl-6-methoxy-3-[(5~{R})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-2-benzofuran-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H22N2O6/c1-23-7-6-10-8-13-19(28-9-27-13)20(26-3)14(10)17(23)18-11-4-5-12(25-2)16(22)15(11)21(24)29-18/h4-5,8,17-18H,6-7,9,22H2,1-3H3/t17-,18+/m1/s1
InChIKey	InChI	1.03	WPUKOXIOPURGHT-MSOLQXFVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2[C@H](OC(=O)c2c1N)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
SMILES	CACTVS	3.385	COc1ccc2[CH](OC(=O)c2c1N)[CH]3N(C)CCc4cc5OCOc5c(OC)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCc2cc3c(c(c2[C@@H]1[C@@H]4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3
SMILES	OpenEye OEToolkits	2.0.7	CN1CCc2cc3c(c(c2C1C4c5ccc(c(c5C(=O)O4)N)OC)OC)OCO3

222415

數據於2024-07-10公開中

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