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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SMILES / InChI / InChIKey
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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
Classification Click here for help
Compound class Peptide
Approved drug? Yes (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
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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