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Details

Stereochemistry ABSOLUTE
Molecular Formula C55H84N20O21S2
Molecular Weight 1425.507
Optical Activity UNSPECIFIED
Defined Stereocenters 19 / 19
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BLEOMYCIN B2

SMILES

[H][C@]6(O[C@@H]1[C@H](O[C@H]([C@H](NC(=O)C2=NC(=NC(N)=C2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC3=NC(=CS3)C4=NC(=CS4)C(=O)NCCCCNC(N)=N)C5=CN=CN5)O[C@@H](CO)[C@@H](O)[C@@H]1O)O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]6O

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 1425.507
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 Fri Dec 15 16:01:57 GMT 2023
Edited
by admin
on Fri Dec 15 16:01:57 GMT 2023
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 Fri Dec 15 16:01:58 GMT 2023 , Edited by admin on Fri Dec 15 16:01:58 GMT 2023
Code System Code Type Description
NCI_THESAURUS
C81672
Created by admin on Fri Dec 15 16:01:58 GMT 2023 , Edited by admin on Fri Dec 15 16:01:58 GMT 2023
PRIMARY
CAS
9060-10-0
Created by admin on Fri Dec 15 16:01:57 GMT 2023 , Edited by admin on Fri Dec 15 16:01:57 GMT 2023
PRIMARY
PUBCHEM
5496540
Created by admin on Fri Dec 15 16:01:58 GMT 2023 , Edited by admin on Fri Dec 15 16:01:58 GMT 2023
PRIMARY
EPA CompTox
DTXSID80872328
Created by admin on Fri Dec 15 16:01:57 GMT 2023 , Edited by admin on Fri Dec 15 16:01:57 GMT 2023
PRIMARY
FDA UNII
M62KK37O40
Created by admin on Fri Dec 15 16:01:58 GMT 2023 , Edited by admin on Fri Dec 15 16:01:58 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT
Related Record Type Details
ACTIVE MOIETY