VPC32179   Click here for help

GtoPdb Ligand ID: 5450

Synonyms: VPC-32179
Compound class: Synthetic organic
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 CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)OCc1ccccn1)COP(=O)(O)[O-].[NH4+]
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(cc1)OCc1ccccn1)COP(=O)(O)[O-].[NH4+]
InChI InChI=1S/C33H51N2O6P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-33(36)35-31(28-41-42(37,38)39)26-29-21-23-32(24-22-29)40-27-30-19-17-18-25-34-30;/h9-10,17-19,21-25,31H,2-8,11-16,20,26-28H2,1H3,(H,35,36)(H2,37,38,39);1H3/b10-9-;/t31-;/m1./s1
InChI Key CIWOPVRNKVCACF-FJRCUGBNSA-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. Heasley BH, Jarosz R, Lynch KR, Macdonald TL. (2004)
Initial structure-activity relationships of lysophosphatidic acid receptor antagonists: discovery of a high-affinity LPA1/LPA3 receptor antagonist.
Bioorg Med Chem Lett, 14 (11): 2735-40. [PMID:15125924]