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icatibant

PropertiesImage
MNX_IDMNXM105688 Image of MNXM105688
referencechebi:68556
formulaC59H89N19O13S
global charge0
mol weight1304.548
InChIKeyQURWXBZNHXJZBE-SKXRKSCCSA-N
InChIInChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
SMILESN=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CS1)C(=O)N[C@@H](CO)C(=O)N1CC2=C(C=CC=C2)C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
MNX internals
InChI (mnx)InChI=1/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1 Image of MNXM105688
SMILES (mnx)[CH:1]1=[CH:2][CH:12]=[C:34]2[CH2:29][N:76]([C:53]([C@H:41]([CH2:31][OH:79])[N:74]=[C:49]([C@H:40]([CH2:27][C:36]3=[CH:13][CH:9]=[CH:23][S:92]3)[N:71]=[C:47]([CH2:28][N:70]=[C:50]([C@@H:44]3[CH2:26][C@@H:35]([OH:80])[CH2:30][N:77]3[C:54]([C@@H:43]3[CH2:18][CH2:8][CH2:22][N:75]3[C:52]([C@H:38]([CH2:15][CH2:6][CH2:20][NH:68][C:58](=[NH:63])[NH2:64])[N:72]=[C:48]([C@@H:37]([CH2:14][CH2:5][CH2:19][NH:67][C:57](=[NH:61])[NH2:62])[NH2:60])[OH:82])=[O:86])=[O:88])[OH:84])[OH:81])[OH:83])=[O:87])[C@@H:46]([C:55]([N:78]3[C@H:42]4[CH2:17][CH2:4][CH2:3][CH2:11][C@H:33]4[CH2:25][C@H:45]3[C:51](=[N:73][C@@H:39]([CH2:16][CH2:7][CH2:21][NH:69][C:59](=[NH:65])[NH2:66])[C:56](=[O:90])[OH:91])[OH:85])=[O:89])[CH2:24][C:32]2=[CH:10]1
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:68556
chebi:68556
QURWXBZNHXJZBE-SKXRKSCCSA-N 		icatibant
(2S)-2-({[(2S,3aS,7aS)-1-({(3R)-2-[(2S)-2-{[(2S)-2-[2-({[(2S,4R)-1-({(2S)-1-[(2S)-2-{[(2R)-2-amino-5-carbamimidamidopentanoyl]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl}carbonyl)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)acetamido]-3-(thiophen-2-yl)propanoyl]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}carbonyl)octahydro-1H-indol-2-yl]carbonyl}amino)-5-carbamimidamidopentanoic acid
D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2alpha,3abeta,7abeta)-octahydro-1H-indole-2-carbonyl-L-arginine
H-D-Arg-Arg-Pro-Hyp-Gly-Thi-Ser-D-Tic-Oic-Arg-OH
icatibanto
icatibantum
hmdb:HMDB0015624
QURWXBZNHXJZBE-MCDGZUPGSA-N 		Icatibant
(2S)-2-({[(3as,7as)-1-{2-[(2S)-2-{[(2S)-2-{[2-({[(4R)-1-[1-(2-{[(2R)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxyethylidene]amino}-1-hydroxy-3-(thiophen-2-yl)propylidene]amino}-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}-octahydro-1H-indol-2-yl](hydroxy)methylidene}amino)-5-carbamimidamidopentanoate
(2S)-2-{[(3aS,7aS)-1-{2-[(2S)-2-[(2S)-2-(2-{[(4R)-1-(1-{2-[(2R)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-(thiophen-2-yl)propanamido]-3-hydroxypropanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl}-octahydro-1H-indol-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanoic acid
D-Arg(hyp(3)-thi(5)-D-tic(7)-oic(8))BK
HOE 140
HOE-140
Hoechst 140
Hoechst-140
Icatibant acetate
JE049
icatibant

hmdb:HMDB15624 		secondary/obsolete/fantasy identifier