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histrelin   Click here for help

GtoPdb Ligand ID: 3884

Synonyms: ORF 17070 | RWJ 17070 | Vantas®
Approved drug
histrelin is an approved drug (FDA (1991))
Compound class: Peptide
Comment: Marketed formulations contain histrelin acetate (PubChem CID 25084151).
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 CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1ncn(c1)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CCCN=C(N)N
Isomeric SMILES CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ncn(c1)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCN=C(N)N
InChI InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/t47-,48-,49-,50-,51-,52-,53+,54-,55-/m0/s1
InChI Key HHXHVIJIIXKSOE-QILQGKCVSA-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
Approved drug? Yes. US FDA (1991)
International Nonproprietary Names Click here for help
INN number INN
5733 histrelin
Synonyms Click here for help
ORF 17070 | RWJ 17070 | Vantas®
Database Links Click here for help
Specialist databases
GPCRdb Ligand histrelin
Other databases
CAS Registry No. 76712-82-8 (source: Scifinder)
ChEBI CHEBI:5739
ChEMBL Ligand CHEMBL1201255
DrugCentral Ligand 2975
GtoPdb PubChem SID 178100720
PubChem CID 25077993
Search Google for chemical match using the InChIKey HHXHVIJIIXKSOE-QILQGKCVSA-N
Search Google for chemicals with the same backbone HHXHVIJIIXKSOE
Search PubMed clinical trials histrelin
Search PubMed titles histrelin
Search PubMed titles/abstracts histrelin
UniChem Compound Search for chemical match using the InChIKey HHXHVIJIIXKSOE-QILQGKCVSA-N
UniChem Connectivity Search for chemical match using the InChIKey HHXHVIJIIXKSOE-QILQGKCVSA-N
Wikipedia Histrelin