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Summary Geometry Related PDB entries

AWI

Summary

Name:	9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
Formula:	C34 H35 N O6
Formal charge:	0
Formula weight:	553.645 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-(cyclopropylmethoxy)-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C34H35NO6/c1-20(2)6-9-24-29-26(17-28(32(24)37-5)38-18-21-7-8-21)40-27-16-25-23(10-13-34(3,4)41-25)33(30(27)31(29)36)39-19-22-11-14-35-15-12-22/h6,10-17,21H,7-9,18-19H2,1-5H3
InChIKey	InChI	1.03	ZMZGFAGXALOLIK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C
SMILES	CACTVS	3.385	COc1c(OCC2CC2)cc3Oc4cc5OC(C)(C)C=Cc5c(OCc6ccncc6)c4C(=O)c3c1CC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)OCC3CC3)Oc4cc5c(c(c4C2=O)OCc6ccncc6)C=CC(O5)(C)C)C

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數據於2024-07-10公開中

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