polymyxin B   Click here for help

GtoPdb Ligand ID: 10338

Synonyms: Aerosporin®
Approved drug
polymyxin B is an approved drug (FDA (1964, no prior history available))
Comment: Polymyxin B is an antimicrobial. It is a mixture of the polypeptides polymyxins B1 and B2, both obtained from Bacillus polymyxa strains. It has bactericidal action against almost all gram-negative bacilli except the Proteus group.
2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCC(C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)C(O)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)CCCCC(CC)C)CCN
Isomeric SMILES NCCC(C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)C(O)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)CCCCC(CC)C)CCN
InChI 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)
InChI Key WQVJHHACXVLGBL-UHFFFAOYSA-N
Classification Click here for help
Compound class Peptide or derivative
Approved drug? Yes (FDA (1964, no prior history available))
WHO Essential Medicine WHO Essential Medicines List (EML) (22nd List, 2021). Access PDF version.
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International Nonproprietary Names Click here for help
INN number INN
490 polymyxin B
Synonyms Click here for help
Aerosporin®
Database Links Click here for help
ChEMBL Ligand CHEMBL241797
GtoPdb PubChem SID 381745019
PubChem CID 4868
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