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Summary Geometry Related PDB entries

2I9

Summary

Name:	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide
Formula:	C28 H28 N2 O5 S
Formal charge:	0
Formula weight:	504.597 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(~{Z})-4-[2-[4-[[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenoxy]ethylamino]-~{N},~{N}-dimethyl-but-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H28N2O5S/c1-30(2)26(33)4-3-15-29-16-17-34-22-10-12-23(13-11-22)35-27-24-14-9-21(32)18-25(24)36-28(27)19-5-7-20(31)8-6-19/h3-14,18,29,31-32H,15-17H2,1-2H3/b4-3-
InChIKey	InChI	1.03	NDTWSGVXBKXSCE-ARJAWSKDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)\C=C/CNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
SMILES	CACTVS	3.385	CN(C)C(=O)C=CCNCCOc1ccc(Oc2c(sc3cc(O)ccc23)c4ccc(O)cc4)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)/C=C\CNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)C=CCNCCOc1ccc(cc1)Oc2c3ccc(cc3sc2c4ccc(cc4)O)O

222415

건을2024-07-10부터공개중

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