(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128002)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:128002 - (2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol

Take structure to advanced search

ChEBI ID	CHEBI:128002
ChEBI Name	(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
Stars
Downloads	Molfile

Formula	C27H35FN2O4S
Net Charge	0
Average Mass	502.652
Monoisotopic Mass	502.23016
SMILES	C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccccc2F)Oc2cc(C3=CCCC3)ccc2S1(=O)=O
InChI	InChI=1S/C27H35FN2O4S/c1-19-15-30(20(2)18-31)35(32,33)27-13-12-22(21-8-4-5-9-21)14-25(27)34-26(19)17-29(3)16-23-10-6-7-11-24(23)28/h6-8,10-14,19-20,26,31H,4-5,9,15-18H2,1-3H3/t19-,20+,26-/m0/s1
InChIKey	PQGYKYWXFAJTLI-UNVFRBQDSA-N

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	(2R)-2-[(4S,5R)-8-(1-cyclopentenyl)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol (CHEBI:128002) is a aromatic amine (CHEBI:33860)

Manual Xrefs	Databases
LSM-39558	LINCS