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Summary Geometry Related PDB entries

A1I5S

Summary

Name:	(2~{S})-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(4-ethylhexyl)-2-(4-hydroxyphenyl)-4-oxidanyl-2~{H}-pyrrol-5-one
Formula:	C27 H31 N O6
Formal charge:	0
Formula weight:	465.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{S})-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(4-ethylhexyl)-2-(4-hydroxyphenyl)-4-oxidanyl-2~{H}-pyrrol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H31NO6/c1-3-17(4-2)6-5-13-28-24(18-7-10-20(29)11-8-18)23(26(31)27(28)32)25(30)19-9-12-21-22(16-19)34-15-14-33-21/h7-12,16-17,24,29,31H,3-6,13-15H2,1-2H3/t24-/m0/s1
InChIKey	InChI	1.06	LVWMEWWBGCUEEB-DEOSSOPVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(CC)CCCN1[C@@H](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3
SMILES	CACTVS	3.385	CCC(CC)CCCN1[CH](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(CC)CCCN1[C@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

250835

PDB entries from 2026-03-18

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