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buserelin

PropertiesImage
MNX_IDMNXM119926 Image of MNXM119926
referencechebi:135907
formulaC60H86N16O13
global charge0
mol weight1239.447
InChIKeyCUWODFFVMXJOKD-UVLQAERKSA-N
InChIInChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1
MNX internals
InChI (mnx)InChI=1/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1 Image of MNXM119926
SMILES (mnx)[CH3:1][CH2:7][N:64]=[C:57]([C@@H:48]1[CH2:15][CH2:11][CH2:23][N:76]1[C:58]([C@H:41]([CH2:14][CH2:10][CH2:22][NH:65][C:59](=[NH:61])[NH2:62])[N:69]=[C:51]([C@H:42]([CH2:24][CH:33]([CH3:2])[CH3:3])[N:70]=[C:56]([C@@H:47]([CH2:31][O:89][C:60]([CH3:4])([CH3:5])[CH3:6])[N:75]=[C:52]([C@H:43]([CH2:25][C:34]1=[CH:17][CH:19]=[C:37]([OH:78])[CH:18]=[CH:16]1)[N:71]=[C:55]([C@H:46]([CH2:30][OH:77])[N:74]=[C:53]([C@H:44]([CH2:26][C:35]1=[CH:28][NH:66][C:39]2=[CH:13][CH:9]=[CH:8][CH:12]=[C:38]12)[N:72]=[C:54]([C@H:45]([CH2:27][C:36]1=[CH:29][N:63]=[CH:32][NH:67]1)[N:73]=[C:50]([C@@H:40]1[CH2:20][CH2:21][C:49]([OH:79])=[N:68]1)[OH:80])[OH:84])[OH:83])[OH:85])[OH:82])[OH:86])[OH:81])=[O:88])[OH:87]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:135907
chebi:135907
CUWODFFVMXJOKD-UVLQAERKSA-N 		buserelin
etilamide
receptal
hmdb:HMDB0249449
CUWODFFVMXJOKD-UHFFFAOYSA-N 		BUSERELIN
1-(2-{2-[3-(tert-butoxy)-2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoyl)-N-ethylpyrrolidine-2-carboxamide
1-(2-{2-[3-(tert-butoxy)-2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]propanamido]-4-methylpentanamido}-5-[(diaminomethylidene)amino]pentanoyl)-N-ethylpyrrolidine-2-carboxamide
1-{2-[(2-{[3-(tert-butoxy)-2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamidopentanoyl}-N-ethylpyrrolidine-2-carboximidate

kegg.drug:D07259
keggD:D07259
CUWODFFVMXJOKD-UVLQAERKSA-N 		Buserelin (INN)
Tiloryth (TN)

keggD:M_D07259 		secondary/obsolete/fantasy identifier