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[125I][Tyr8]bradykinin   Click here for help

GtoPdb Ligand ID: 3765

Synonyms: [125I]-[Tyr8]-bradykinin | [125I]-[Tyr8]BK | [125I][Tyr8]BK
 Ligand is labelled  Ligand is radioactive
Compound class: Peptide

[125I][Tyr8]bradykinin is commercially available from our sponsors

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)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)Cc1ccc(cc1)O)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)N
Isomeric SMILES NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI InChI=1S/C50H73N15O12/c51-32(11-4-20-56-49(52)53)45(73)65-24-8-15-39(65)47(75)64-23-6-13-37(64)43(71)58-27-40(68)59-34(25-29-9-2-1-3-10-29)41(69)62-36(28-66)46(74)63-22-7-14-38(63)44(72)61-35(26-30-16-18-31(67)19-17-30)42(70)60-33(48(76)77)12-5-21-57-50(54)55/h1-3,9-10,16-19,32-39,66-67H,4-8,11-15,20-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key MWVUEDATXZGOMI-FDISYFBBSA-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/)
Peptide Sequence Click here for help
RPPGFSPYR
Arg-Pro-Pro-Gly-Phe-Ser-Pro-Tyr-Arg
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel