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Details

Stereochemistry ABSOLUTE
Molecular Formula C56H98N16O13
Molecular Weight 1203.4767
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of POLYMYXIN B1

SMILES

[H][C@](NC(=O)[C@H](CCN)NC(=O)CCCC[C@@H](C)CC)([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@]([H])(NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

InChI

InChIKey=WQVJHHACXVLGBL-CTMZAJDNSA-N
InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1

HIDE SMILES / InChI

Molecular Formula C56H98N16O13
Molecular Weight 1203.4767
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 13 / 13
E/Z Centers 3
Optical Activity UNSPECIFIED

Approval Year

Targets

Targets

Primary TargetPharmacologyConditionPotency
Patents

Patents

Substance Class Chemical
Created
by admin
on Wed Jul 05 23:04:40 UTC 2023
Edited
by admin
on Wed Jul 05 23:04:40 UTC 2023
Record UNII
B35S89JSRU
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
POLYMYXIN B1
MI  
Common Name English
L-THREONINE, N2-(6-METHYL-1-OXOOCTYL)-L-2,4-DIAMINOBUTANOYL-L-THREONYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-D-PHENYLALANYL-L-LEUCYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-, CYCLIC (10->4)-PEPTIDE
Systematic Name English
N2-(6-METHYL-1-OXOOCTYL)-L-2,4-DIAMINOBUTANOYL-L-THREONYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-D-PHENYLALANYL-L-LEUCYL-L-2,4-DIAMINOBUTANOYL-L-2,4-DIAMINOBUTANOYL-L-THREONINE CYCLIC (10->4)-PEPTIDE
Systematic Name English
POLYMYXIN B1 [MI]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C78160
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
Code System Code Type Description
MERCK INDEX
M8963
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY Merck Index
FDA UNII
B35S89JSRU
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY
EPA CompTox
DTXSID80858844
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY
NCI_THESAURUS
C61896
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY
PUBCHEM
11228650
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY
CAS
4135-11-9
Created by admin on Wed Jul 05 23:04:40 UTC 2023 , Edited by admin on Wed Jul 05 23:04:40 UTC 2023
PRIMARY
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