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Summary Geometry Related PDB entries

YTN

Summary

Name:	(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Formula:	C22 H24 O7
Formal charge:	0
Formula weight:	400.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKey	InChI	1.03	GMLDZDDTZKXJLU-JKSUJKDBSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C[C@@H]2[C@H](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
SMILES	CACTVS	3.385	COc1cc(C[CH]2[CH](COC2=O)Cc3ccc4OCOc4c3)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)C[C@@H]2[C@H](COC2=O)Cc3ccc4c(c3)OCO4
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cc(c1OC)OC)CC2C(COC2=O)Cc3ccc4c(c3)OCO4

218853

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