EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:72315 - pasireotide(2+)

ChEBI IDCHEBI:72315
ChEBI Namepasireotide(2+)
Stars
DefinitionA cyclic peptide cation obtained by protonation of the two side-chain primary amino groups of pasireotide.
Last Modified8 February 2013
SubmitterSteve
DownloadsMolfile
FormulaC58H68N10O9
Net Charge+2
Average Mass1049.243
Monoisotopic Mass1048.51598
SMILES[NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCC[NH3+])CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIInChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/p+2/t43-,46+,47+,48-,49+,50+,51+/m1/s1
InChIKeyVMZMNAABQBOLAK-DBILLSOUSA-P
ChEBI Ontology
Outgoing Relation(s)
pasireotide(2+) (CHEBI:72315) is a cyclic peptide cation (CHEBI:60195)
pasireotide(2+) (CHEBI:72315) is conjugate acid of pasireotide (CHEBI:72312)
Incoming Relation(s)
pasireotide aspartate (CHEBI:72313) has part pasireotide(2+) (CHEBI:72315)
pasireotide (CHEBI:72312) is conjugate base of pasireotide(2+) (CHEBI:72315)
IUPAC Name 
cyclo[(2S)-2-phenylglycyl-D-tryptophyl-6-azaniumyl-L-norleucyl-O-benzyl-L-tyrosyl-L-phenylalanyl-(4R)-4-{[(2-ammonioethyl)carbamoyl]oxy}-L-prolyl]