histrelin   Click here for help

GtoPdb Ligand ID: 3884

Synonyms: ORF 17070 | RWJ 17070 | Vantas®
Approved drug
histrelin is an approved drug (FDA (1991))
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 or derivative
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
CAS Registry No. 76712-82-8 (source: Scifinder)
ChEBI CHEBI:5739
ChEMBL Ligand CHEMBL1201255
DrugCentral Ligand 2975
GtoPdb PubChem SID 178100720
PubChem CID 25077993
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Wikipedia Histrelin