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ganirelix

PropertiesImage
MNX_IDMNXM105315 Image of MNXM105315
referencechebi:135910
formulaC80H113ClN18O13
global charge0
mol weight1570.35
InChIKeyGJNXBNATEDXMAK-PFLSVRRQSA-N
InChIInChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1
SMILESCCNC(=NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN=C(NCC)NCC)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CC=CN=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC
MNX internals
InChI (mnx)InChI=1/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1 Image of MNXM105315
SMILES (mnx)[CH3:1][CH2:9][N:84]=[C:79]([NH:85][CH2:10][CH3:2])[NH:88][CH2:38][CH2:17][CH2:15][CH2:24][C@H:60]([C:70](=[N:94][C@@H:62]([CH2:41][CH:49]([CH3:5])[CH3:6])[C:71](=[N:93][C@@H:61]([CH2:25][CH2:16][CH2:18][CH2:39][NH:89][C:80](=[N:86][CH2:11][CH3:3])[NH:87][CH2:12][CH3:4])[C:78]([N:99]1[CH2:40][CH2:20][CH2:26][C@H:68]1[C:77](=[N:90][C@H:50]([CH3:7])[C:69](=[NH:82])[OH:103])[OH:111])=[O:112])[OH:105])[OH:104])[N:92]=[C:73]([C@H:64]([CH2:44][C:53]1=[CH:31][CH:36]=[C:59]([OH:102])[CH:35]=[CH:30]1)[N:97]=[C:76]([C@H:67]([CH2:48][OH:100])[N:98]=[C:75]([C@@H:66]([CH2:46][C:55]1=[CH:47][N:83]=[CH:37][CH:19]=[CH:21]1)[N:96]=[C:74]([C@@H:65]([CH2:43][C:52]1=[CH:29][CH:34]=[C:58]([Cl:81])[CH:33]=[CH:28]1)[N:95]=[C:72]([C@@H:63]([CH2:45][C:54]1=[CH:42][C:57]2=[CH:23][CH:14]=[CH:13][CH:22]=[C:56]2[CH:32]=[CH:27]1)[N:91]=[C:51]([CH3:8])[OH:101])[OH:106])[OH:108])[OH:109])[OH:110])[OH:107]
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:135910
chebi:135910
GJNXBNATEDXMAK-PFLSVRRQSA-N 		ganirelix
ganirelix acetate
orgalutran

kegg.drug:D08010
keggD:D08010
GJNXBNATEDXMAK-PFLSVRRQSA-N 		Ganirelix (INN)
Orgalutran (TN)
hmdb:HMDB0252637
GJNXBNATEDXMAK-UHFFFAOYSA-N 		Ganirelix
6-{[bis(ethylamino)methylidene]amino}-N-{1-[(6-{[bis(ethylamino)methylidene]amino}-1-{2-[(1-carbamoylethyl)carbamoyl]pyrrolidin-1-yl}-1-oxohexan-2-yl)carbamoyl]-3-methylbutyl}-2-[2-(2-{2-[3-(4-chlorophenyl)-2-[2-acetamido-3-(naphthalen-2-yl)propanamido]propanamido]-3-(pyridin-3-yl)propanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]hexanamide

keggD:M_D08010 		secondary/obsolete/fantasy identifier