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Summary Geometry Related PDB entries

A1IN6

Summary

Name:	(2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione
Formula:	C28 H41 N O6
Formal charge:	0
Formula weight:	487.628 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S},9~{S})-2-cyclohexyl-20,23-dimethoxy-11,18-dioxa-4-azatricyclo[17.2.2.0^{4,9}]tricosa-1(21),19,22-triene-3,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H41NO6/c1-32-23-18-21-19-24(33-2)26(23)34-16-10-3-4-11-17-35-28(31)22-14-8-9-15-29(22)27(30)25(21)20-12-6-5-7-13-20/h18-20,22,25H,3-17H2,1-2H3/t22-,25-/m0/s1
InChIKey	InChI	1.06	CODJAOKWHBMEEU-DHLKQENFSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2cc(OC)c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4
SMILES	CACTVS	3.385	COc1cc2cc(OC)c1OCCCCCCOC(=O)[CH]3CCCCN3C(=O)[CH]2C4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OCCCCCCOC(=O)[C@@H]3CCCCN3C(=O)[C@H]2C4CCCCC4)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(c1OCCCCCCOC(=O)C3CCCCN3C(=O)C2C4CCCCC4)OC

248335

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