oritavancin (CHEBI:82699)

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CHEBI:82699 - oritavancin

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ChEBI ID	CHEBI:82699
ChEBI Name	oritavancin
Stars
Definition	A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA.
Secondary ChEBI ID	CHEBI:29553
Last Modified	22 February 2017
Submitter	tmorrison
Downloads	Molfile

Formula	C86H97Cl3N10O26
Net Charge	0
Average Mass	1793.125
Monoisotopic Mass	1790.56411
SMILES	CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChI	InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1
InChIKey	VHFGEBVPHAGQPI-LXKZPTCJSA-N

Wikipedia

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	antibacterial drug A drug used to treat or prevent bacterial infections. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
Application:	antibacterial drug A drug used to treat or prevent bacterial infections.

ChEBI Ontology

Outgoing Relation(s)
	oritavancin (CHEBI:82699) has functional parent vancomycin aglycone (CHEBI:47724)
	oritavancin (CHEBI:82699) has role antibacterial drug (CHEBI:36047)
	oritavancin (CHEBI:82699) has role antimicrobial agent (CHEBI:33281)
	oritavancin (CHEBI:82699) is a disaccharide derivative (CHEBI:63353)
	oritavancin (CHEBI:82699) is a glycopeptide (CHEBI:24396)
	oritavancin (CHEBI:82699) is a semisynthetic derivative (CHEBI:72588)
Incoming Relation(s)
Incoming Relation(s)	oritavancin bisphosphate (CHEBI:83305) has part oritavancin (CHEBI:82699)

Synonyms	Source
Chlorobiphenyl-chloroeremomycin	KEGG COMPOUND
LY333328	KEGG COMPOUND
(4''R)-22-O-(3-Amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-N3''-(p-(p-chlorophenyl)benzyl)vancomycin	ChemIDplus
(4''R)-22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-arabino-hexopyranosyl)-N^3''-((4'-chloro(1,1'-biphenyl)-4-yl)methyl)vancomycin	ChEBI

Manual Xrefs	Databases
C12034	KEGG COMPOUND
Oritavancin	Wikipedia
4678	DrugCentral

Registry Numbers	Sources
Reaxys:7608605	Reaxys
CAS:171099-57-3	KEGG COMPOUND
CAS:171099-57-3	ChemIDplus

Citations