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Substance Name: Talisomycin S2b
RN: 76095-62-0
InChIKey: XFBMULDBVBSTQB-UHFFFAOYSA-O

Classification Code

  • Mutation Data

Molecular Formula

  • C60-H93-N18-O26-S3

Molecular Weight

  • 1578.69
 
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Names and Synonyms

Results Name

  • Talisomycin S2b

Synonym

  • Talisomycin S(sub 2b)

Systematic Name

  • Bleomycinamide, 13-((4-amino-4,6-dideoxy-alpha-L-talopyranosyl)oxy)-19-demethyl-N(sup 1)-(3-(dimethylsulfonio)propyl)-12-hydroxy-

Registry Numbers

CAS Registry Number

  • 76095-62-0

System Generated Number

  • 0076095620

Structure Descriptors

InChI

1S/C60H92N18O26S3/c1-19-34(75-49(77-47(19)64)24(10-31(62)83)69-12-23(61)48(65)92)51(94)76-36(44(25-13-67-18-70-25)101-59-46(40(88)37(85)29(14-79)100-59)102-58-42(90)45(103-60(66)97)38(86)30(15-80)99-58)53(96)71-20(2)28(82)11-32(84)74-35(21(3)81)52(95)78-54(104-57-41(89)39(87)33(63)22(4)98-57)43(91)56-73-27(17-106-56)55-72-26(16-105-55)50(93)68-8-7-9-107(5)6/h13,16-18,20-24,28-30,33,35-46,54,57-59,69,79-82,85-91H,7-12,14-15,61,63H2,1-6H3,(H13-,62,64,65,66,67,68,70,71,74,75,76,77,78,83,84,92,93,94,95,96,97)/p+1

InChIKey

XFBMULDBVBSTQB-UHFFFAOYSA-O

Smiles

c1(scc(n1)C(NCCC[S+](C)C)=O)c1nc([C@@H]([C@@H](NC(=O)[C@@H]([C@@H](C)O)NC(C[C@@H]([C@@H](NC([C@@H]([C@@H](c2[nH]cnc2)O[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](CO)O2)O)O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]([C@@H]2O)OC(N)=O)NC(c2c(c(nc(n2)[C@@H](NC[C@@H](C(N)=O)N)CC(N)=O)N)C)=O)=O)C)O)=O)O[C@@H]2O[C@@H](C)[C@@H]([C@@H](O)[C@@H]2O)N)O)sc1