selepressin   Click here for help

GtoPdb Ligand ID: 11454

Synonyms: FE202158
Comment: Selepressin (FE 202158) is a peptidic vasopressin V1A receptor full agonist [1].
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCNC(C)C)C
Isomeric SMILES CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCNC(C)C)C
InChI InChI=1S/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(14-9-17-35(48)60)41(65)56-32(21-36(49)61)42(66)57-33(24-72-71-23-28(47)39(63)55-31(43(67)58-38)20-27-12-7-6-8-13-27)46(70)59-19-11-16-34(59)44(68)53-29(15-10-18-51-25(2)3)40(64)52-22-37(50)62/h6-8,12-13,25-26,28-34,38,51H,5,9-11,14-24,47H2,1-4H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
InChI Key JCVQBJTWWDYUFQ-MRUTUVJXSA-N
Classification Click here for help
Compound class Peptide or derivative
International Nonproprietary Names Click here for help
INN number INN
9418 selepressin
Synonyms Click here for help
FE202158
Database Links Click here for help
BindingDB Ligand 50350870
CAS Registry No. 876296-47-8 (source: WHO INN record)
ChEMBL Ligand CHEMBL1817709
DrugBank Ligand DB12495
GtoPdb PubChem SID 440816823
PubChem CID 53330936
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Search UniChem for chemicals with the same backbone JCVQBJTWWDYUFQ