C6V

LSZ102

Created:	2017-09-15
Last modified:	2021-03-13

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2 entries where C6V is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	22

2D diagram of C6V

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Chemical Component 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
Systematic Name (OpenEye OEToolkits)	(~{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
Formula	C₂₅ H₁₇ F₃ O₄ S
Molecular Weight	470.46
Type	NON-POLYMER

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
SMILES	CACTVS	3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(C=CC(O)=O)cc4
SMILES	OpenEye OEToolkits	2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)C=CC(=O)O)F)(F)F
Canonical SMILES	CACTVS	3.385	CC(F)(F)c1cc(F)ccc1c2sc3cc(O)ccc3c2Oc4ccc(/C=C/C(O)=O)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(c1cc(ccc1c2c(c3ccc(cc3s2)O)Oc4ccc(cc4)/C=C/C(=O)O)F)(F)F
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

Drug Info: DrugBank

DrugBank ID	DB15362
Name	LSZ-102
Groups	investigational
Description	LSZ-102 is under investigation in clinical trial NCT02734615 (Phase I/Ib Trial of LSZ102 Single Agent or LSZ102 + LEE011 or LSZ102 + BYL719 in ER+ Breast Cancers).
Synonyms	LSZ-102
Categories	Sulfur Compounds
CAS number	2135600-76-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4076124
PubChem	118574930
ChEMBL	CHEMBL4076124

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.