F83

(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Created:	2006-03-09
Last modified:	2020-06-05

Find Related PDB Entry
2 entries where F83 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	12

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Synonyms	3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
Systematic Name (OpenEye OEToolkits)	(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
Formula	C₁₆ H₁₇ Cl N₂ O₃ S
Molecular Weight	352.836
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO
SMILES	CACTVS	3.341	OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl
Canonical SMILES	CACTVS	3.341	OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl
InChI	InChI	1.03	InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
InChIKey	InChI	1.03	YTBGBMPLINFTBQ-OAHLLOKOSA-N

Drug Info: DrugBank

DrugBank ID	DB07747
Name	(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE
Groups	experimental
Synonyms	(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

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