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GtoPdb Ligand ID: 3901

Synonyms: cyc(2β-5β)(Met-Asp-Trp-Phe-Dap-Leu) | MEN-10627
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CSCCC1NC(=O)C(CC(C)C)NC(=O)C2CNC(=O)CC(NC1=O)C(=O)NC(Cc1c[nH]c3c1cccc3)C(=O)NC(C(=O)N2)Cc1ccccc1
Isomeric SMILES CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CNC(=O)C[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c3c1cccc3)C(=O)N[C@H](C(=O)N2)Cc1ccccc1
InChI InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1
InChI Key CFDNUNSOUUFTQO-JYMVZIKVSA-N
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Compound class Peptide or derivative
IUPAC Name Click here for help
(1R,4S,7S,10R,13R,16S)-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-7-(2-methylsulfanylethyl)-16-(phenylmethyl)-3,6,9,12,15,18,20-heptazabicyclo[8.8.4]docosane-2,5,8,11,14,17,21-heptone
Synonyms Click here for help
cyc(2β-5β)(Met-Asp-Trp-Phe-Dap-Leu) | MEN-10627
Database Links Click here for help
CAS Registry No. 157351-81-0
GtoPdb PubChem SID 178100735
PubChem CID 5311274
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