ganirelix   Click here for help

GtoPdb Ligand ID: 3877

Synonyms: D 24598 | D-24598 | Orgalutran® | RS 26306 | RS-26306
Approved drug
ganirelix is an approved drug (FDA (1999), EMA (2000))
Compound class: Peptide or derivative
Comment: There is some ambiguity surrounding the exact stereochemistry of ganirelix. The structure shown here is the same as that linked to on PubChem above. Other representations are CID 16130957 and CID 25081094.
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.

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Canonical SMILES CCNC(=NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCCN=C(NCC)NCC)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)Cc1ccc(cc1)O)NCC
Isomeric SMILES CCNC(=NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](C(=O)N)C)CCCCN=C(NCC)NCC)CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1)CO)Cc1ccc(cc1)O)NCC
InChI InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63?,64-,65+,66+,67-,68?/m1/s1
InChI Key GJNXBNATEDXMAK-RXXWGPEVSA-N
Classification Click here for help
Compound class Peptide or derivative
Approved drug? Yes (FDA (1999), EMA (2000))
International Nonproprietary Names Click here for help
INN number INN
6830 ganirelix
Synonyms Click here for help
D 24598 | D-24598 | Orgalutran® | RS 26306 | RS-26306
Database Links Click here for help
Specialist databases
GPCRdb Ligand ganirelix
Other databases
CAS Registry No. 124904-93-4 (source: Scifinder)
GtoPdb PubChem SID 178100713
PubChem CID 16130966
Search Google for chemical match using the InChIKey GJNXBNATEDXMAK-RXXWGPEVSA-N
Search Google for chemicals with the same backbone GJNXBNATEDXMAK
Search PubMed clinical trials ganirelix
Search PubMed titles ganirelix
Search PubMed titles/abstracts ganirelix
UniChem Compound Search for chemical match using the InChIKey GJNXBNATEDXMAK-RXXWGPEVSA-N
UniChem Connectivity Search for chemical match using the InChIKey GJNXBNATEDXMAK-RXXWGPEVSA-N
Wikipedia Ganirelix