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Details

Stereochemistry ABSOLUTE
Molecular Formula C55H84N20O21S2
Molecular Weight 1425.5112
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BLEOMYCIN B2

SMILES

Cc1c(C(=N[C@@]([H])([C@]([H])(c2cnc[nH]2)O[C@@]3([H])[C@]([H])([C@]([H])([C@@]([H])([C@]([H])(CO)O3)O)O)O[C@]4([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(CO)O4)O)OC(=N)O)O)C(=N[C@]([H])(C)[C@]([H])([C@]([H])(C)C(=N[C@@]([H])([C@@]([H])(C)O)C(=NCCc5nc(cs5)-c6nc(cs6)C(=NCCCCNC(=N)N)O)O)O)O)O)O)nc([C@]([H])(CC(=N)O)NC[C@@]([H])(C(=N)O)N)[nH]c1=N

InChI

InChIKey=NBLHOLNNKJBEDC-XOGQCRKLSA-N
InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1

HIDE SMILES / InChI

Molecular Formula C55H84N20O21S2
Molecular Weight 1425.5112
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 19 / 19
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:39:09 UTC 2021
Edited
by admin
on Sat Jun 26 07:39:09 UTC 2021
Record UNII
M62KK37O40
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BLEOMYCIN B2
Common Name English
PHLEOMYCIN D2
Common Name English
BLEOMYCINAMIDE, N1-(4-((AMINOIMINOMETHYL)AMINO)BUTYL)-
Common Name English
DEHYDROPHLEOMYCIN D1
Common Name English
ZHENGGUANGMYCIN B2
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C2311
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
Code System Code Type Description
NCI_THESAURUS
C81672
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
PRIMARY
CAS
9060-10-0
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
PRIMARY
PUBCHEM
5496540
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
PRIMARY
EPA CompTox
9060-10-0
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
PRIMARY
FDA UNII
M62KK37O40
Created by admin on Sat Jun 26 07:39:09 UTC 2021 , Edited by admin on Sat Jun 26 07:39:09 UTC 2021
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY