CHEBI:3139 - bleomycin A2

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ChEBI Name bleomycin A2
ChEBI ID CHEBI:3139
ChEBI ASCII Name bleomycin A2
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:41102, CHEBI:357107, CHEBI:165316, CHEBI:653800
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Formula C55H84N17O21S3
Net Charge +1
Average Mass 1415.55544
Monoisotopic Mass 1414.51843
InChI InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1
InChIKey OYVAGSVQBOHSSS-UAPAGMARSA-O
SMILES [H][C@](C)(NC(=O)[C@@]([H])(NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@]([H])(O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)[C@@H](O)[C@H](C)C(=O)N[C@]([H])(C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)NCCC[S+](C)C)[C@@]([H])(C)O
Metabolite of Species Details
Streptomyces verticillus (NCBI:txid29309) of strain ATCC15003 See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
chelator
A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
(via chelate-forming peptide )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via bleomycin )
(via peptide antibiotic )
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing bleomycin A2 (CHEBI:3139) has role antineoplastic agent (CHEBI:35610)
bleomycin A2 (CHEBI:3139) has role metabolite (CHEBI:25212)
bleomycin A2 (CHEBI:3139) is a bleomycin (CHEBI:22907)
IUPAC Name
(βR)-Nα-{[6-amino-2-((1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl)-5-methylpyrimidin-4-yl]carbonyl}-β-{2-O-[3-O-(aminocarbonyl)-α-D-mannopyranosyl]-α-L-gulopyranosyloxy}-N-[(1R,2S,3S)-5-({(1S,2R)-1-[({2-[4-({[3-(dimethylsulfonio)propyl]amino}carbonyl)-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)carbonyl]-2-hydroxypropyl}amino)-3-hydroxy-4-methyl-5-oxopentan-2-yl]-L-histidinamide
Synonyms Sources
Bleomycin ChEMBL
Bleomycin KEGG COMPOUND
bleomycin A2 ChEMBL
BLEOMYCIN A2 PDBeChem
Bleomycin A2 KEGG COMPOUND
bleomycin A2 ChemIDplus
N1-[3-(dimethylsulfonio)propyl]bleomycinamide ChemIDplus
Manual Xrefs Databases
Bleomycin Wikipedia
BLM PDBeChem
C00018738 KNApSAcK
C06854 KEGG COMPOUND
C15773 KEGG COMPOUND
D07535 KEGG DRUG
View more database links
Registry Numbers Types Sources
11056-06-7 CAS Registry Number KEGG COMPOUND
11116-31-7 CAS Registry Number KEGG COMPOUND
11116-31-7 CAS Registry Number ChemIDplus
1667354 Gmelin Registry Number Gmelin
4379083 Beilstein Registry Number Beilstein
Citation Waiting for Citations Type Source
12477361 PubMed citation ChEMBL
Last Modified
04 August 2014