compound 5d [PMID: 25815150]   Click here for help

GtoPdb Ligand ID: 9008

Comment: Compound 5d is a neuromedin U receptor 1 (NMUR1) agonist.
Click here for help
2D Structure
Click here for help
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=N)NCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)Cc1cccs1)Cc1ccc(cc1)F
Isomeric SMILES NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Cc1cccs1)Cc1ccc(cc1)F
InChI InChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1
InChI Key TZCCKCLHNUSAMQ-DUGSHLAESA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-(1H-indol-3-yl)-2-[2-(thiophen-2-yl)acetamido]propanamido]propanamido]pentanoyl]pyrrolidin-2-yl]formamido}pentanamido]butanediamide
Database Links Click here for help
GtoPdb PubChem SID 310264786
PubChem CID 117072558
Search Google for chemical match using the InChIKey TZCCKCLHNUSAMQ-DUGSHLAESA-N
Search Google for chemicals with the same backbone TZCCKCLHNUSAMQ
Search UniChem for chemical match using the InChIKey TZCCKCLHNUSAMQ-DUGSHLAESA-N
Search UniChem for chemicals with the same backbone TZCCKCLHNUSAMQ