HER-096   Click here for help

GtoPdb Ligand ID: 13049

Synonyms: HER096
Compound class: Peptide or derivative
Comment: HER-096 (Herantis Pharma) is a metabolically stable cerebral dopamine neurotrophic factor (CDNF) peptidomimetic that can cross the blood-brain barrier [2]. Its sequence is derived from the C-terminal domain of CDNF. HER-096 was designed to overcome the limitations associated with administration of a therapeutic formulation of native CDNF directly into the human brain. CDNF (and CDNF mimetics) has been identified as a novel neuroprotective disease-modifying therapy for Parkinson's disease [1-2].
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 C[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CSSC[C@H](C(=O)N1)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCCN)N)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)O
Isomeric SMILES C[C@@H](NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O
InChI InChI=1S/C39H65N13O16S2/c1-18-30(59)47-21(7-5-15-44-39(42)43)34(63)52-26(37(66)49-23(9-12-28(55)56)35(64)50-24(38(67)68)10-13-29(57)58)17-70-69-16-25(36(65)46-18)51-31(60)19(2)45-33(62)22(8-11-27(53)54)48-32(61)20(41)6-3-4-14-40/h18-26H,3-17,40-41H2,1-2H3,(H,45,62)(H,46,65)(H,47,59)(H,48,61)(H,49,66)(H,50,64)(H,51,60)(H,52,63)(H,53,54)(H,55,56)(H,57,58)(H,67,68)(H4,42,43,44)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChI Key KVRXOEFNFNMLGK-KNHZGYGBSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2R)-2-[(2R)-2-{[(4S,7R,10R,13S)-7-(3-carbamimidamidopropyl)-13-[(2R)-2-[(2R)-4-carboxy-2-[(2R)-2,6-diaminohexanamido]butanamido]propanamido]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl]formamido}-4-carboxybutanamido]pentanedioic acid
Synonyms Click here for help
HER096
Database Links Click here for help
GtoPdb PubChem SID 491299831
Search Google for chemical match using the InChIKey KVRXOEFNFNMLGK-KNHZGYGBSA-N
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UniChem Compound Search for chemical match using the InChIKey KVRXOEFNFNMLGK-KNHZGYGBSA-N
UniChem Connectivity Search for chemical match using the InChIKey KVRXOEFNFNMLGK-KNHZGYGBSA-N