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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/)
Classification Click here for help
Compound class Peptide
IUPAC Name Click here for help
N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-dimethylamino-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
Synonyms Click here for help
GR 100679 | GR-100679
Database Links Click here for help
Specialist databases
GPCRdb Ligand GR100679
Other databases
CAS Registry No. 150351-87-4
ChEMBL Ligand CHEMBL174356
GtoPdb PubChem SID 178100716
PubChem CID 5311129
Search Google for chemical match using the InChIKey IBHXDZADSPABSD-GJDOKZOISA-N
Search Google for chemicals with the same backbone IBHXDZADSPABSD
UniChem Compound Search for chemical match using the InChIKey IBHXDZADSPABSD-GJDOKZOISA-N
UniChem Connectivity Search for chemical match using the InChIKey IBHXDZADSPABSD-GJDOKZOISA-N