CHEBI:34549 - BMS 379224

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name BMS 379224
ChEBI ID CHEBI:34549
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C23H20F2N5O5PS
Net Charge 0
Average Mass 547.473
Monoisotopic Mass 547.08908
InChI InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/t15-,23+/m0/s1
InChIKey SYTNEMZCCLUTNX-NPMXOYFQSA-N
SMILES C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@@](Cn1cncn1)(OCOP(O)(O)=O)c1ccc(F)cc1F
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing BMS 379224 (CHEBI:34549) is a amine (CHEBI:32952)
Synonym Source
BMS 379224 KEGG COMPOUND
Manual Xref Database
C14817 KEGG COMPOUND
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Last Modified
28 July 2014