cetrorelix   Click here for help

GtoPdb Ligand ID: 1190

Synonyms: Cetrotide® | SB-075
Approved drug Immunopharmacology Ligand
cetrorelix is an approved drug (EMA (1999), FDA (2000))
Comment: Cetrorelix is a synthetic GnRH receptor antagonist. Natural GnRH is a decapeptide hormone.
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N)C)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(cc1)Cl)NC(=O)C(Cc1ccc2c(c1)cccc2)NC(=O)C
Isomeric SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCN=C(N)N)CC(C)C)CCCNC(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C
InChI InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
InChI Key SBNPWPIBESPSIF-MHWMIDJBSA-N
Classification Click here for help
Compound class Peptide or derivative
Approved drug? Yes (EMA (1999), FDA (2000))
International Nonproprietary Names Click here for help
INN number INN
6661 cetrorelix
Synonyms Click here for help
Cetrotide® | SB-075
Database Links Click here for help
CAS Registry No. 120287-85-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1200490
DrugBank Ligand DB00050
DrugCentral Ligand 583
GtoPdb PubChem SID 135652055
PubChem CID 25074887
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Search UniChem for chemical match using the InChIKey SBNPWPIBESPSIF-MHWMIDJBSA-N
Search UniChem for chemicals with the same backbone SBNPWPIBESPSIF
Wikipedia Cetrorelix