F21

(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Created:	2006-03-03
Last modified:	2021-03-13

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2 entries where F21 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

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Chemical Component Summary
Name	(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
Synonyms	3-FLUOROMETHYL 7-THIOMORPHOLINOSULFONAMIDE 1,2,3,4-TETRAHYDROISOQUINOLINE
Systematic Name (OpenEye OEToolkits)	(3R)-3-(fluoromethyl)-7-thiomorpholin-4-ylsulfonyl-1,2,3,4-tetrahydroisoquinoline
Formula	C₁₄ H₁₉ F N₂ O₂ S₂
Molecular Weight	330.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1CCSCC1)c2ccc3c(c2)CNC(CF)C3
SMILES	CACTVS	3.341	FC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1S(=O)(=O)N3CCSCC3)CNC(C2)CF
Canonical SMILES	CACTVS	3.341	FC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)N3CCSCC3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF
InChI	InChI	1.03	InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
InChIKey	InChI	1.03	SBUKSNPHYWXCDG-CYBMUJFWSA-N

Drug Info: DrugBank

DrugBank ID	DB07739
Name	(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
Groups	experimental
Synonyms	(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Phenylethanolamine N-methyltransferase	MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682