[125I]kisspeptin-14 (human)   Click here for help

GtoPdb Ligand ID: 4013

Synonyms: [125I]KP14
 Ligand is labelled  Ligand is radioactive
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 OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCCN=C(N)N)CC(C)C)Cc1ccccc1)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(CC(=O)O)N)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N)CC(=O)N
Isomeric SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI InChI=1S/C82H111N21O22/c1-42(2)29-53(72(115)93-52(21-13-27-89-82(87)88)71(114)101-61(81(124)125)33-45-17-9-6-10-18-45)92-67(109)40-91-70(113)54(31-44-15-7-5-8-16-44)94-78(121)62(41-104)102-77(120)58(37-65(85)107)98-74(117)56(34-47-39-90-51-20-12-11-19-49(47)51)96-75(118)57(36-64(84)106)97-73(116)55(32-46-23-25-48(105)26-24-46)95-76(119)59(38-66(86)108)99-79(122)63-22-14-28-103(63)80(123)60(30-43(3)4)100-69(112)50(83)35-68(110)111/h5-12,15-20,23-26,39,42-43,50,52-63,90,104-105H,13-14,21-22,27-38,40-41,83H2,1-4H3,(H2,84,106)(H2,85,107)(H2,86,108)(H,91,113)(H,92,109)(H,93,115)(H,94,121)(H,95,119)(H,96,118)(H,97,116)(H,98,117)(H,99,122)(H,100,112)(H,101,114)(H,102,120)(H,110,111)(H,124,125)(H4,87,88,89)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
InChI Key SWQFNQZATASWSZ-HCHFQKEFSA-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/)

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