NOSO-502   Click here for help

GtoPdb Ligand ID: 13157

Compound class: Peptide or derivative
Comment: NOSO-502 is a first-in-class odilorhabdin antibacterial compound with activity against Enterobacteriaceae, including carbapenem-resistant strains [2]. It is claimed in patent WO2016046409 filed by Nosopharm [3].
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 C1=CC(=C(C=C1)F)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)/C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H](CCCCN)N
Isomeric SMILES C1C[C@H](N(C1)C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H]([C@H](CN)O)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CC2=CC=CC=C2F)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)/C(=O)O
InChI InChI=1S/C47H80FN17O11/c48-28-11-2-1-10-27(28)24-34(42(71)60-30(13-4-6-19-50)41(70)62-33(46(75)76)15-8-22-57-47(55)56)63-43(72)35-16-9-23-65(35)45(74)32(14-7-20-51)59-37(67)26-58-40(69)31(17-21-52)61-44(73)38(36(66)25-53)64-39(68)29(54)12-3-5-18-49/h1-2,10-11,15,29-32,34-36,38,66H,3-9,12-14,16-26,49-54H2,(H,58,69)(H,59,67)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,64,68)(H,75,76)(H4,55,56,57)/b33-15-/t29-,30-,31-,32+,34-,35-,36-,38-/m0/s1
InChI Key JJUNUSUNICLAGV-URDXWPNVSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo NOSO-502
Other databases
CAS Registry No. 1894081-09-4 (source: Scifinder)
GtoPdb PubChem SID 491299939
PubChem CID 121246383
Search Google for chemical match using the InChIKey JJUNUSUNICLAGV-URDXWPNVSA-N
Search Google for chemicals with the same backbone JJUNUSUNICLAGV
UniChem Compound Search for chemical match using the InChIKey JJUNUSUNICLAGV-URDXWPNVSA-N
UniChem Connectivity Search for chemical match using the InChIKey JJUNUSUNICLAGV-URDXWPNVSA-N