BFS

N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE

Created:	1999-07-08
Last modified:	2011-06-04

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2 entries where BFS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	12

2D diagram of BFS

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Chemical Component Summary
Name	N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO SALICYLAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(1R)-1-(4-bromophenyl)ethyl]-5-fluoro-2-hydroxy-benzamide
Formula	C₁₅ H₁₃ Br F N O₂
Molecular Weight	338.172
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)C(NC(=O)c2cc(F)ccc2O)C
SMILES	CACTVS	3.341	C[CH](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
Canonical SMILES	CACTVS	3.341	C[C@@H](NC(=O)c1cc(F)ccc1O)c2ccc(Br)cc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](c1ccc(cc1)Br)NC(=O)c2cc(ccc2O)F
InChI	InChI	1.03	InChI=1S/C15H13BrFNO2/c1-9(10-2-4-11(16)5-3-10)18-15(20)13-8-12(17)6-7-14(13)19/h2-9,19H,1H3,(H,18,20)/t9-/m1/s1
InChIKey	InChI	1.03	KFTNEILVDDUXGR-SECBINFHSA-N

Drug Info: DrugBank

DrugBank ID	DB02880
Name	N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
Groups	experimental
Synonyms	N-[(1R)-1-(4-Bromophenyl)ethyl]-5-fluoro-2-hydroxybenzamide
CAS number	163669-81-6

Related Resource References

Resource Name	Reference
PubChem	5496910
ChEMBL	CHEMBL38912

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.