P4 [PMID: 25923432]   Click here for help

GtoPdb Ligand ID: 8344

Compound class: Peptide
Comment: This small peptide represents amino acids 43–55 of presenilin 1. The peptide is water soluble [1].
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 OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)O)CCCN=C(N)N)CC(=O)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(NC(=O)C(CO)N)CC(C)C)CCC(=O)O)CC(C)C
Isomeric SMILES OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCN=C(N)N)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)N)CC(C)C)CCC(=O)O)CC(C)C
InChI InChI=1S/C58H93N19O19/c1-29(2)19-35(71-47(85)32(59)26-78)48(86)65-25-45(82)69-38(21-31-23-63-28-67-31)56(94)76-17-7-10-40(76)52(90)70-34(13-14-46(83)84)55(93)75-16-6-11-41(75)53(91)73-36(20-30(3)4)50(88)74-39(27-79)51(89)72-37(22-43(60)80)49(87)66-24-44(81)68-33(9-5-15-64-58(61)62)54(92)77-18-8-12-42(77)57(95)96/h23,28-30,32-42,78-79H,5-22,24-27,59H2,1-4H3,(H2,60,80)(H,63,67)(H,65,86)(H,66,87)(H,68,81)(H,69,82)(H,70,90)(H,71,85)(H,72,89)(H,73,91)(H,74,88)(H,83,84)(H,95,96)(H4,61,62,64)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChI Key UGSPCJRSHHDBMB-OEAGQSEASA-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. Dewji NN, Singer SJ, Masliah E, Rockenstein E, Kim M, Harber M, Horwood T. (2015)
Peptides of Presenilin-1 Bind the Amyloid Precursor Protein Ectodomain and Offer a Novel and Specific Therapeutic Approach to Reduce ß-Amyloid in Alzheimer's Disease.
PLoS ONE, 10 (4): e0122451. [PMID:25923432]