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Summary Geometry Related PDB entries

A1IN4

Summary

Name:	(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione
Formula:	C27 H39 N O6
Formal charge:	0
Formula weight:	473.602 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},9~{S})-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.0^{4,9}]docosa-1(20),18,21-triene-3,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1
InChIKey	InChI	1.06	MMBHTRMJIYZADY-URXFXBBRSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
SMILES	CACTVS	3.385	COc1cc2cc(OC)c1OCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OCCCCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC

248335

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