spinorphin   

GtoPdb Ligand ID: 1026

Synonyms: LVVYPWT
Comment: Spinorphin corresponds to residues 32-38 of human beta-haemoglobin and has been identified in human cerebrospinal fluid [3].
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CC(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)O)C(O)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)C(C)C)C(C)C)N)C
Isomeric SMILES CC(C[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@H](C(=O)O)[C@H](O)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)C(C)C)C(C)C)N)C
InChI InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1
InChI Key BXIFNVGZIMFBQB-DYDSHOKNSA-N
Classification
Compound class Peptide or derivative
IUPAC Name
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
Synonyms
LVVYPWT
Database Links
BindingDB Ligand 50219120
CAS Registry No. 137201-62-8 (source: Scifinder)
ChEMBL Ligand CHEMBL395493
GtoPdb PubChem SID 135652476
PubChem CID 3081832
Search Google for chemical match using the InChIKey BXIFNVGZIMFBQB-DYDSHOKNSA-N
Search Google for chemicals with the same backbone BXIFNVGZIMFBQB
Search UniChem for chemical match using the InChIKey BXIFNVGZIMFBQB-DYDSHOKNSA-N
Search UniChem for chemicals with the same backbone BXIFNVGZIMFBQB
Wikipedia Spinorphin

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Tocris
Spinorphin
Cat. No. 2931