murepavadin   Click here for help

GtoPdb Ligand ID: 10832

Synonyms: POL7080 | RG-7929 | RG7929 | RO-7033877 | RO7033877
Compound class: Peptide or derivative
Comment: Murepavadin is a cyclic β hairpin peptidomimetic based on the cationic antimicrobial peptide protegrin I. It targets the outer membrane of Gram-negative pathogens [1].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES NCCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CCN)Cc1c[nH]c2c1cccc2)CCN)CCN)C)CO)[C@H](O)C)Cc1c[nH]c2c1cccc2)[C@H](CC)C
Isomeric SMILES NCCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CCN)Cc1c[nH]c2c1cccc2)CCN)CCN)C)CO)[C@H](O)C)Cc1c[nH]c2c1cccc2)[C@H](CC)C
InChI InChI=1S/C73H112N22O16/c1-5-38(2)58-70(108)88-52(24-30-79)65(103)83-47(17-10-25-74)62(100)85-49(21-27-76)63(101)86-51(23-29-78)66(104)89-53(33-41-35-80-45-15-8-6-13-43(41)45)67(105)87-50(22-28-77)64(102)84-48(20-26-75)61(99)82-39(3)60(98)91-55(37-96)72(110)95-32-12-19-57(95)73(111)94-31-11-18-56(94)69(107)93-59(40(4)97)71(109)90-54(68(106)92-58)34-42-36-81-46-16-9-7-14-44(42)46/h6-9,13-16,35-36,38-40,47-59,80-81,96-97H,5,10-12,17-34,37,74-79H2,1-4H3,(H,82,99)(H,83,103)(H,84,102)(H,85,100)(H,86,101)(H,87,105)(H,88,108)(H,89,104)(H,90,109)(H,91,98)(H,92,106)(H,93,107)/t38-,39-,40+,47-,48-,49+,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-/m0/s1
InChI Key RIDRXGOBXZLKHZ-NZUANIILSA-N
Classification Click here for help
Compound class Peptide or derivative
International Nonproprietary Names Click here for help
INN number INN
10070 murepavadin
Synonyms Click here for help
POL7080 | RG-7929 | RG7929 | RO-7033877 | RO7033877
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Murepavadin, POL7080, RG 7929
Other databases
CAS Registry No. 944252-63-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL3946483
DrugBank Ligand DB14777
GtoPdb PubChem SID 405560273
PubChem CID 91824766
Search Google for chemical match using the InChIKey RIDRXGOBXZLKHZ-NZUANIILSA-N
Search Google for chemicals with the same backbone RIDRXGOBXZLKHZ
Search PubMed clinical trials murepavadin
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UniChem Compound Search for chemical match using the InChIKey RIDRXGOBXZLKHZ-NZUANIILSA-N
UniChem Connectivity Search for chemical match using the InChIKey RIDRXGOBXZLKHZ-NZUANIILSA-N