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bradykinin

PropertiesImage
MNX_IDMNXM2505 Image of MNXM2505
referencechebi:132988
formulaC50H75N15O11
global charge2
mol weight1062.244
InChIKeyQXZGBUJJYSLZLT-FDISYFBBSA-P
InChIInChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p+2/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
SMILESNC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 Image of MNXM2505
SMILES (mnx)[CH:1]1=[CH:3][CH:12]=[C:30]([CH2:26][C@@H:34]([C:41](=[N:62][C@@H:36]([CH2:29][OH:66])[C:46]([N:63]2[CH2:23][CH2:10][CH2:19][C@H:38]2[C:44](=[N:61][C@@H:35]([CH2:27][C:31]2=[CH:14][CH:5]=[CH:2][CH:6]=[CH:15]2)[C:42](=[N:60][C@@H:33]([CH2:17][CH2:8][CH2:22][NH:57][C:50](=[NH:54])[NH2:55])[C:48](=[O:75])[OH:76])[OH:69])[OH:71])=[O:73])[OH:68])[N:59]=[C:40]([CH2:28][N:58]=[C:43]([C@@H:37]2[CH2:18][CH2:9][CH2:24][N:64]2[C:47]([C@@H:39]2[CH2:20][CH2:11][CH2:25][N:65]2[C:45]([C@H:32]([CH2:16][CH2:7][CH2:21][NH:56][C:49](=[NH:52])[NH2:53])[NH2:51])=[O:72])=[O:74])[OH:70])[OH:67])[CH:13]=[CH:4]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:132988
chebi:132988
QXZGBUJJYSLZLT-FDISYFBBSA-P 		bradykinin
1-[(2S)-2-azaniumyl-5-carbamimidamidopentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-carbamimidamido-1-carboxylatobutyl]-L-phenylalaninamide
1-[(2S)-2-azaniumyl-5-{[azaniumyl(imino)methyl]amino}pentanoyl]-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-N-[(1S)-4-{[azaniumyl(imino)methyl]amino}-1-carboxylatobutyl]-L-phenylalaninamide
bradykinin(2+)

seed.compound:cpd00255
seedM:cpd00255
kegg.compound:C00306
keggC:C00306
QXZGBUJJYSLZLT-FDISYFBBSA-N
QXZGBUJJYSLZLT-FDISYFBBSA-P 		Bradykinin
hmdb:HMDB0004246
QXZGBUJJYSLZLT-FDISYFBBSA-N 		Bradykinin
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Arg pro pro gly phe ser pro phe arg
Arg-pro-pro-gly-phe-ser-pro-phe-arg
BK
Bradykinin acetate, (9-D-arg)-isomer
Bradykinin diacetate
Bradykinin hydrochloride
Bradykinin triacetate
Bradykinin, (1-D-arg)-isomer
Bradykinin, (2-D-pro)-isomer
Bradykinin, (2-D-pro-3-D-pro-7-D-pro)-isomer
Bradykinin, (2-D-pro-7-D-pro)-isomer
Bradykinin, (3-D-pro)-isomer
Bradykinin, (3-D-pro-7-D-pro)-isomer
Bradykinin, (5-D-phe)-isomer
Bradykinin, (5-D-phe-8-D-phe)-isomer
Bradykinin, (6-D-ser)-isomer
Bradykinin, (7-D-pro)-isomer
Bradykinin, (8-D-phe)-isomer
Bradykinin, (9-D-arg)-isomer
Callidin I
Kallidin 9
Kallidin I
L-Arg-L-pro-L-pro-gly-L-phe-L-ser-L-pro-L-phe-L-arg
L-Arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine
L-Bradykinin
L-bradykinin
RPPGFSPFR

sabiork.compound:5038
sabiorkM:5038
QXZGBUJJYSLZLT-FDISYFBBSA-N 		Bradykinin
Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg

CHEBI:3165
chebi:3165
QXZGBUJJYSLZLT-FDISYFBBSA-N 		bradykinin
Arg-Pro-Pro-Gly-Phe-Ser-Pro-Phe-Arg
BK
L-Arg-L-Pro-L-Pro-Gly-L-Phe-L-Ser-L-Pro-L-Phe-L-Arg
L-arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginine
L-bradykinin
RPPGFSPFR

hmdb:HMDB04246
keggC:M_C00306
seedM:M_cpd00255 		secondary/obsolete/fantasy identifier