CHEBI:82721 - dalbavancin

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ChEBI Name dalbavancin
ChEBI ID CHEBI:82721
Definition A semisynthetic glycopeptide used 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Toni Morrison
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Formula C88H100Cl2N10O28
Net Charge 0
Average Mass 1816.69200
Monoisotopic Mass 1814.609
InChI InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
InChIKey KGPGQDLTDHGEGT-SZUNQUCBSA-N
SMILES CN[C@@H]1c2ccc(O)c(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c2
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
antibacterial drug
A drug used to treat or prevent bacterial infections.
Application(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing dalbavancin (CHEBI:82721) has role antibacterial drug (CHEBI:36047)
dalbavancin (CHEBI:82721) has role antimicrobial agent (CHEBI:33281)
dalbavancin (CHEBI:82721) is a carbohydrate acid derivative (CHEBI:63436)
dalbavancin (CHEBI:82721) is a glycopeptide (CHEBI:24396)
dalbavancin (CHEBI:82721) is a monosaccharide derivative (CHEBI:63367)
dalbavancin (CHEBI:82721) is a semisynthetic derivative (CHEBI:72588)
INN Source
dalbavancin KEGG DRUG
Synonyms Sources
BI 397 ChemIDplus
BI397 ChemIDplus
dalbavancin B0 ChEBI
Manual Xrefs Databases
777 DrugCentral
D03640 KEGG DRUG
Dalbavancin Wikipedia
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Registry Numbers Types Sources
171500-79-1 CAS Registry Number KEGG DRUG
171500-79-1 CAS Registry Number ChemIDplus
9839185 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017
General Comment
2015-04-23 Dalbavancin is a member of the class of glycopeptide antibiotics.