Ketcher 05272114472D 1 1.00000 0.00000 0 69 72 0 1 0 999 V2000 5.7173 -18.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 -17.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6571 -15.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 -17.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5060 -18.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -11.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -11.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9887 -22.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2918 -22.4414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 -17.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 -16.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 -16.6561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0421 -16.5626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3921 -16.1552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6571 -13.1503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.8278 -20.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -18.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3197 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4523 -16.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3197 -17.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0547 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9222 -16.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9222 -15.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7897 -14.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1271 -16.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6571 -16.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2317 -15.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2115 -14.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7123 -15.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -17.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7897 -13.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2503 -17.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2030 -17.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3921 -18.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6571 -18.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9474 -17.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4114 -18.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9000 -17.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6669 -19.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8751 -20.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6570 -12.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1307 -21.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1781 -20.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6444 -16.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1083 -18.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4337 -21.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9699 -19.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5971 -17.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0610 -18.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8053 -18.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0361 -21.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -10.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1969 -23.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3920 -10.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6420 -23.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1138 -23.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4052 -24.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3920 -9.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 -10.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2595 -8.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 -10.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1270 -9.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9531 -19.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9515 -19.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 -16.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -15.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 2 22 2 0 0 0 3 28 2 0 0 0 4 34 2 0 0 0 5 35 2 0 0 0 6 44 1 0 0 0 6 55 1 0 0 0 7 44 2 0 0 0 8 54 1 0 0 0 8 56 1 0 0 0 9 54 2 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 11 19 1 0 0 0 11 22 1 0 0 0 23 12 1 6 0 0 12 28 1 0 0 0 13 26 1 0 0 0 13 31 1 0 0 0 13 35 1 0 0 0 27 14 1 1 0 0 14 34 1 0 0 0 15 33 1 0 0 0 15 44 1 0 0 0 43 16 1 1 0 0 16 54 1 0 0 0 17 20 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 33 1 0 0 0 26 29 1 0 0 0 26 34 1 6 0 0 27 28 1 0 0 0 27 32 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 32 37 1 0 0 0 32 38 1 0 0 0 35 36 1 0 0 0 36 39 1 1 0 0 36 40 1 0 0 0 39 41 1 0 0 0 40 42 2 0 0 0 41 47 2 0 0 0 41 48 1 0 0 0 42 43 1 0 0 0 43 45 1 0 0 0 45 46 1 0 0 0 46 49 1 0 0 0 46 50 1 0 0 0 47 51 1 0 0 0 48 52 2 0 0 0 51 53 2 0 0 0 52 53 1 0 0 0 55 57 1 0 0 0 56 58 1 0 0 0 56 59 1 0 0 0 56 60 1 0 0 0 57 61 2 0 0 0 57 62 1 0 0 0 61 63 1 0 0 0 62 64 2 0 0 0 63 65 2 0 0 0 64 65 1 0 0 0 18 66 1 0 0 0 18 67 1 0 0 0 17 68 1 0 0 0 17 69 1 0 0 0 M RAD 1 1 2 M END > CHEBI:173099 > XJB-5-131 > A peptidomimetic that is an inhibitor of ferroptosis and prevents the onset of motor decline in a mouse model for Huntington's disease. > 3 > XJB-5131; XJB-5 131; (4-{[(2S)-2-{[(2S)-2-({[(2S)-1-{(2S,3E,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-7-methyloct-3-enoyl}pyrrolidin-2-yl]carbonyl}amino)-3-methylbutanoyl]amino}-5-{[(benzyloxy)carbonyl]amino}pentanoyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl > {4-[(1-{(2S,3E,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-7-methyloct-3-enoyl}-L-prolyl-L-valyl-N(5)-[(benzyloxy)carbonyl]-L-ornithyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl}oxidanyl > C53H80N7O9 > 959.246 > 958.60175 > 0 > CC(C)C[C@H](NC(=O)OC(C)(C)C)\C=C\[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1 > InChI=1S/C53H80N7O9/c1-35(2)30-40(56-50(66)69-51(5,6)7)27-26-39(31-37-20-14-12-15-21-37)48(64)59-29-19-25-43(59)46(62)58-44(36(3)4)47(63)57-42(24-18-28-54-49(65)68-34-38-22-16-13-17-23-38)45(61)55-41-32-52(8,9)60(67)53(10,11)33-41/h12-17,20-23,26-27,35-36,39-44H,18-19,24-25,28-34H2,1-11H3,(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H,58,62)/b27-26+/t39-,40-,42+,43+,44+/m1/s1 > VDQKIDYOPUMJGQ-VQPCLXHQSA-N > 866404-31-1 > XJB-5-131 > 17245186; 17601494; 17713394; 20418384; 22323894; 23122961; 23389888; 23927692; 23933481; 25451170; 26247199; 26415224; 26908614; 27604998; 27725964; 28064218; 29630611; 29747066; 30445591; 31433458; 32796819; 33119220 $$$$