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Summary Geometry Related PDB entries

C6V

Summary

Name:	LSZ102
Synonyms:	(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
Formula:	C25 H17 F3 O4 S
Formal charge:	0
Formula weight:	470.46 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid
OpenEye OEToolkits	2.0.6	(~{E})-3-[4-[[2-[2-[1,1-bis(fluoranyl)ethyl]-4-fluoranyl-phenyl]-6-oxidanyl-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[C@H](c4ccc(Oc3c1c(cc(cc1)O)sc3c2c(C(C)(F)F)cc(cc2)F)cc4)=[C@H]C(=O)O
InChI	InChI	1.03	InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
InChIKey	InChI	1.03	SJXNPGGVGZXKKI-NYYWCZLTSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4
SMILES	CACTVS	3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)=O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)O)F)(F)F

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