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Summary Geometry PCM/PTM Related PDB entries

WN2

Summary

Name:	(4~{S},9~{S},10~{S})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione
Formula:	C19 H26 O7
Formal charge:	0
Formula weight:	366.406 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{S},9~{S},10~{S})-4-methyl-9,10,17,19-tetrakis(oxidanyl)-3-oxabicyclo[13.4.0]nonadeca-1(19),15,17-triene-2,8-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H26O7/c1-11-5-4-8-15(22)18(24)14(21)7-3-2-6-12-9-13(20)10-16(23)17(12)19(25)26-11/h9-11,14,18,20-21,23-24H,2-8H2,1H3/t11-,14?,18?/m0/s1
InChIKey	InChI	1.06	VYVPBIRFUYSEOP-JCDGYTILSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCCC(=O)[C@@H](O)[C@@H](O)CCCCc2cc(O)cc(O)c2C(=O)O1
SMILES	CACTVS	3.385	C[CH]1CCCC(=O)[CH](O)[CH](O)CCCCc2cc(O)cc(O)c2C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCCC(=O)[C@H]([C@H](CCCCc2cc(cc(c2C(=O)O1)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(=O)C(C(CCCCc2cc(cc(c2C(=O)O1)O)O)O)O

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PDB entries from 2026-04-01

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