6D8

VT-464

Created:	2016-03-16
Last modified:	2021-03-13

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1 entries where 6D8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	47
Aromatic Bond Count	16

2D diagram of 6D8

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Chemical Component Summary
Name	VT-464
Synonyms	(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-1,2,3-triazol-4-yl)propan-1-ol
Systematic Name (OpenEye OEToolkits)	(1~{S})-1-[6,7-bis[bis(fluoranyl)methoxy]naphthalen-2-yl]-2-methyl-1-(1~{H}-1,2,3-triazol-4-yl)propan-1-ol
Formula	C₁₈ H₁₇ F₄ N₃ O₃
Molecular Weight	399.339
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2c(c(cc3cc(C(c1cnnn1)(C(C)C)O)ccc23)OC(F)F)OC(F)F
SMILES	CACTVS	3.385	CC(C)[C](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
SMILES	OpenEye OEToolkits	2.0.4	CC(C)C(c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
Canonical SMILES	CACTVS	3.385	CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c3c[nH]nn3
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)[C@](c1ccc2cc(c(cc2c1)OC(F)F)OC(F)F)(c3c[nH]nn3)O
InChI	InChI	1.03	InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m0/s1
InChIKey	InChI	1.03	ZBRAJOQFSNYJMF-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank ID	DB12275
Name	Seviteronel
Groups	investigational
Description	Seviteronel has been used in trials studying the treatment of CRPC, Prostate Cancer, and Castration-resistant Prostate Cancer.
Synonyms	Seviteronel
Categories	Antineoplastic Agents Cytochrome P-450 Enzyme Inhibitors Enzyme Inhibitors
CAS number	1610537-15-9

Related Resource References

Resource Name	Reference
PubChem	78357816
ChEMBL	CHEMBL3264610

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.