Dynorphin B

Properties Image MNX_ID MNXM51738 reference biggM:CE2891 formula C74H118N21O17 global charge 3 mol weight 1573.888 InChIKey AGTSSZRZBSNTGQ-QHDWWRMQSA-Q InChI InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/p+3/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 SMILES CC(C)C[C@@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])CC1=CC=C(O)C=C1)C(=O)NC(CCC[NH+]=C(N)N)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)C(C)C)C(C)C MNX internals InChI (mnx) InChI=1/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89,106)(H,90,103)(H,91,107)(H,92,104)(H,93,105)(H,94,109)(H,95,110)(H,111,112)(H4,78,79,82)(H4,80,81,83)/t43-,48-,49+,50-,51?,52+,53-,54-,55?,59+,60+,61+/m1/s1 SMILES (mnx) [CH3:1][CH:40]([CH3:2])[CH2:34][C@H:53]([C:67](=[N:89][CH:51]([CH2:24][CH2:17][CH2:33][NH:83][C:74](=[NH:80])[NH2:81])[C:63](=[N:87][C@H:50]([CH2:23][CH2:16][CH2:32][NH:82][C:73](=[NH:78])[NH2:79])[C:64](=[N:90][C@@H:52]([CH2:29][CH2:30][C:56](=[NH:77])[OH:98])[C:65](=[N:92][CH:55]([CH2:37][C:45]1=[CH:20][CH:12]=[CH:9][CH:13]=[CH:21]1)[C:69](=[N:88][C@@H:49]([CH2:22][CH2:14][CH2:15][CH2:31][NH2:75])[C:66](=[N:93][C@@H:59]([CH:41]([CH3:3])[CH3:4])[C:70](=[N:94][C@@H:60]([CH:42]([CH3:5])[CH3:6])[C:71](=[N:95][C@@H:61]([C@@H:43]([CH3:7])[OH:96])[C:72](=[O:111])[OH:112])[OH:110])[OH:109])[OH:105])[OH:108])[OH:104])[OH:103])[OH:102])[OH:106])[N:91]=[C:68]([C@@H:54]([CH2:36][C:44]1=[CH:18][CH:10]=[CH:8][CH:11]=[CH:19]1)[N:86]=[C:58]([CH2:39][N:84]=[C:57]([CH2:38][N:85]=[C:62]([C@@H:48]([CH2:35][C:46]1=[CH:26][CH:28]=[C:47]([OH:97])[CH:27]=[CH:25]1)[NH2:76])[OH:101])[OH:99])[OH:100])[OH:107]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 1