OntologiesslmclassesCHEBI:132470   
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http://purl.obolibrary.org/obo/CHEBI_132470

A heterodetic cyclic peptide that is biosynthesised by an engineered strain of Escherichia coli

Defined bychebi
Exact Synonyms
N,N'-[(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-27'-(ethylsulfanyl)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl]bis(3-hydroxyquinoline-2-carboxamide)
class Information
charge

0

formula

C54H64N10O14S2

has_dbxref
has_obo_namespace

chebi_ontology

inchi

InChI=1S/C54H64N10O14S2/c1-10-79-50-41-49(74)64(9)54(22-27(54)3)52(76)78-24-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)36(25-80-50)48(73)63(8)53(21-26(53)2)51(75)77-23-35(43(68)56-29(5)47(72)62(41)7)60-45(70)40-38(66)20-31-16-12-14-18-33(31)58-40/h11-20,26-29,34-36,41,50,65-66H,10,21-25H2,1-9H3,(H,55,67)(H,56,68)(H,59,69)(H,60,70)/t26-,27-,28-,29-,34+,35+,36-,41+,50+,53-,54-/m0/s1

inchikey

PVGUHCMGVWCBAB-MATBHRBYSA-N

in_subset

3_STAR

mass

1141.279

monoisotopicmass

1140.40449

smiles

[C@@]12([C@H](C1)C)N(C([C@@]3([C@@H](SC[C@@H](C(N([C@@]4([C@H](C4)C)C(OC[C@H](C(N[C@H](C(N3C)=O)C)=O)NC(C5=C(C=C6C(=N5)C=CC=C6)O)=O)=O)C)=O)N(C([C@@H](NC([C@@H](COC2=O)NC(C7=C(C=C8C(=N7)C=CC=C8)O)=O)=O)C)=O)C)SCC)[H])=O)C

class Relations