echinomycin

Chemical Formula:

C₅₁H₆₄N₁₂O₁₂S₂

Molecular Weight:

1101.26 Daltons

Monoisotopic Mass:

1100.420806962 Daltons

SMILES:

CC(C)C3(C(OCC(NC(=O)C2(=CN=C1(C=CC=CC1=N2)))C(=O)NC(C)C(=O)N(C)C4(C(=O)N(C)C(C(C)C)C(=O)OCC(C(NC(C)C(=O)N(C)C(C(=O)N(C)3)CSC(SC)4)=O)NC(=O)C6(=CN=C5(C=CC=CC5=N6))))=O)

InChI:

1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1

InChIKey:

AUJXLBOHYWTPFV-RQLJINDISA-N

Synonyms

quinomycin A
levomycin
actinoleukin
antibiotic X-948

Databases

MetaCyc: CPD-18530

PubChem (CID): 44448250

ChemSpider: 24603511

Seed: cpd11363

ChEBI: 80052

MetaNetX: MNXM80493

KEGG: C15722