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GR100679   Click here for help

GtoPdb Ligand ID: 3880

Synonyms: GR 100679 | GR-100679
Compound class: Peptide
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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES O=C(NC(C(=O)NC(C(=O)NC(C(=O)N(C)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C)CNC(=O)C1CCCCC1
Isomeric SMILES O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N(C)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C)CNC(=O)C1CCCCC1
InChI InChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1
InChI Key IBHXDZADSPABSD-GJDOKZOISA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
References
1. Hagan RM, Beresford IJ, Stables J, Dupere J, Stubbs CM, Elliott PJ, Sheldrick RL, Chollet A, Kawashima E, McElroy AB et al.. (1993)
Characterisation, CNS distribution and function of NK2 receptors studied using potent NK2 receptor antagonists.
Regul Pept, 46 (1-2): 9-19. [PMID:8210508]