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Summary Geometry Related PDB entries

AQL

Summary

Name:	8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-5-(pyridin-4-ylmethoxy)pyrano[3,2-b]xanthen-6-one
Formula:	C30 H29 N O6
Formal charge:	0
Formula weight:	499.554 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H29NO6/c1-17(2)6-7-20-25-23(14-21(32)28(20)34-5)36-24-15-22-19(8-11-30(3,4)37-22)29(26(24)27(25)33)35-16-18-9-12-31-13-10-18/h6,8-15,32H,7,16H2,1-5H3
InChIKey	InChI	1.03	REKLCXXJHWMMFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
SMILES	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCc5ccncc5)c3C(=O)c2c1CC=C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCc5ccncc5)C=CC(O4)(C)C)C

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