Peptide

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Edotreotide Yttrium Y-90

Basic information

CPKB ID CP02718
IUPAC Name
(90Y)yttrium(3+) 2-[4-({[(1R)-1-{[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl}-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)-7,10-bis(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetate
Synonyms
90Ydotatoc
90Y-Dotatoc
90Y-Dota-Tyr3-Octreotide
Dotatoc-Yttrium-Y-90
Edotreotide-90Y-Chelate
Y-90-Dota-Tyr(3)-Octreotide
Yttrium-(90Y)-Edotreotide
Yttrium-Y-90-Dota-Tyr3-Octreotide
Yttrium-Y-90-Edotreotide
Yttrium-Y-90-N-((4,7,10-Triscarboxymethyl-1,4,7,10-Tetraazacyclododec-1-Yl)Acetyl)-D-Phe-Cys-Tyr-D-Trp-Lys-Thr-Cys-Thr-(2-7)Disulfide

Legend

Structure

Download structure
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similarity structure
Molecular Formula

C65H89N14O18S2Y
Molecular Weight 1507.499221 g/mol
SMILES

RUN SEA Predictions

 C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.[90Y+3]  

DrugBank|DB17160
InChI
InChI=1S/C65H92N14O18S2.Y/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53;/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90);/q;+3/p-3/t39-,40-,47+,48-,49?,50-,51-,52+,53?,58?;/m1./s1/i;1+1  
InChIKey
DUSFGVAHRFYHFD-CLUFTDEJNA-K
2D Structure
DrugBank|DB17160

Sequence

Graph alignment
Amino acid chain from Structure
NMe-Gly(1)(2)--Phe--Cys(3)--Tyr--Trp--Lys--Thr--Serol(3)--NMe-Gly(1)(4)--NMe-Gly(4)(5)--NMe-Gly(2)(5)  

CyclicPepedia|Struct2seq

Chemical and Physical Properties

Structure Properties

Property Name Property Value
Exact Mass 1507.499221
Number of Rings 6.0
Complexity 0.61
XlogP3 AA -7.4735
Heavy Atom Count 100.0
Hydrogen Bond Donor Count 14.0
Hydrogen Bond Acceptor Count 25.0
Rotatable Bond Count 26.0
Property Name Property Value
Formal Charge 0.0
Refractivity 358.4549
Rule_of_Five 0.0
Number of Atoms 100.0
Topological Polar Surface Area 488.88
Refractivity 358.4549
Veber Rule 0.0
Ghose Filter 0.0
Property Name Property Value
RDKit Fingerprint
11000111110100100111110011110000111000100111100000011011101001101110101111101110111111010100100011110101110101001010011001110111000001011010111100001111000100010100001000111011100111001111000101110100101001001000000110000001010001000101000110001110011101101111000110001110000110101111110000000011000001011111001101011001110100000011111110111110011100000000111100001001000001000010101001101010010100000110000100001111000010110001101000111111110010100000110100010110111000011100000100000110001101010111100100101111111101111110110110011101101010101101100011010110101001101110010010001001000110111100101110010001101010011010100000111111110000111100100111110111011001000110111110111111011111001101011100110000101101000000000111101010101101001111101010110010001110101011101110011000000111101001011010011011001100011011100100011101111011110000011111111001111001110111111100110011010110000101101000000011101101101110111100110100011100110110110000011101001010011011110100010000011001010110001001110001110101000101000000111101111111110111110110111111110001001011010101001110101001100001100001000001110110000101001101011010000001101001100011101101110010010100101001011000100010110100101111001001010011111110011011001000000101001101110011100100011101110111001110011001101111000110101110001010000001111000110100011001011010111101101111110110101001011011111111010000011110110011110010110001011101001111001000000111110101101100000011100101101011001000001001111100101101101011101110101110010101110001110000101111001011010000110100101011111011110101011000010100011111110100100101100000100110100101001011010111100010000011100110101011010010100000010110100000000000100010010010001011001011000110101011100100000010110001111110100100100101000101010110101000100000100011011001011101111010010110100010001000100001111111100011110011111111101100100111111010111110100111111011000001100001010000011011101010010100001101101110010100101101000011011011010111001110010111110110100011011001011111011001001011101101100111000101111100110110011000000011101100010100100100111001010011
Morgan Fingerprint
0100000010100001000000000000000001000000011000000000000000100000100000000010000110000000001000000000000000000000000101010000000010000000000000000001000000000000100000000000000100000000000000000000000000100000000000000000101000010000000000000000000000000000000000000000000000000100001100001100000000000100000000100010001000000100100001100000000000000000000110000010100000000001000000000001010000000000001000000000000000000000000000001001000000000000000000001110000000000000001000100010000000001100000000000000010000000001000000000000000001000000000001000000000000000000000001000010000100000000100000000000000010000000000000000000000000010000000000000010000000000000010001000001000000000001010000000000000000000000000100000000001000100000100000000100000000100001000000010000000000000000010000001000000000001011000000001000100000001000100000000000000001000001010000001000000000010000000000010000010010010000000000000100010000000010000000010000000000000000000001000000000000000000100001100000000000000000000000100000000000010000
MACCS Keys
00000100000000100000000000000000000010000000100001000110000000000101000000010001001111101111100111001100110001110100111011111101110111001111101101111111111111111111111

Manufacturers

Manufacturers Name Value
CreativePeptides
Bayer healthcare pharmaceuticals
Upsher smith laboratories
Merck
Manufacturers Name Value
Apotex
Baxter Healthcare Corp
Pharmasources
Novartis
AstraZeneca

Forecasting tools

Information Source

Reference

Pubmed_ID Title DOI Journal

1446006

 Structures of three new homotyrosine-containing microcystins and a new homophenylalanine variant from Anabaena sp. strain 66 10.1021/tx00029a011.

Chem Res Toxicol

Structures of three new homotyrosine-containing microcystins and a new homophenylalanine variant from Anabaena sp. strain 66

Abstract

  • A hepatotoxic strain of cyanobacterium Anabaena sp. 66 was isolated from a hepatotoxic water bloom sample in Lake Kiikkara, Finland. Four cyclic heptapeptide hepatotoxins were isolated and purified by HPLC from cultured cells of this organism. The structures of three new homotyrosine (Hty) containing toxins, Dha7microcystin-HtyR (Dha = dehydroalanine) (1), D-Asp3,Dha7microcystin-HtyR (2), and L-Ser7microcystin-HtyR (3), were assigned, based upon amino acid analyses using both a Waters Pico Tag HPLC system and chiral capillary GC, 1H NMR, fast atom bombardment mass spectrometry (FABMS), and collisionally induced tandem FABMS. A new homophenylalanine (Hph) variant of 1, Dha7microcystin-HphR (4), was also obtained as a minor component. Compound 3 is most likely a biosynthetic precursor of 1. The four new toxins did not have an N-methyl group at the dehydroamino acid or its precursor unit.