Ketcher 04022014542D 1 1.00000 0.00000 0 105107 0 1 0 999 V2000 4.2891 -16.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -17.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -16.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -15.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -15.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -14.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 -18.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -15.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -17.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -16.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -17.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 -16.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -17.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -16.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -16.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -15.6940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -18.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -20.2184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 -19.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -20.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -21.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -21.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -18.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 -18.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -19.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -20.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -21.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -22.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -23.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 -18.8574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -23.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -24.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -25.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -24.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -20.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -20.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -20.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 -19.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -18.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0688 -17.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 -21.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 -18.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -20.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 -20.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0688 -21.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9259 -22.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 -22.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -23.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -19.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -24.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 -25.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2831 -25.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -25.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9974 -20.8369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7831 -21.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 -21.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8545 -20.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0688 -19.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2116 -18.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6402 -22.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4259 -17.8677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5688 -16.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7831 -16.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4974 -16.5067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4974 -21.7030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4259 -21.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2116 -21.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0688 -22.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1402 -23.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3545 -22.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5688 -20.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 -24.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1402 -21.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.9259 -22.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8545 -21.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9974 -20.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7831 -23.1876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2116 -20.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3545 -19.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5688 -18.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6402 -18.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4974 -19.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2831 -20.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6402 -22.4453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5688 -22.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7116 -21.0843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3545 -22.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2831 -22.3215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -19.0688 -22.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9259 -23.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.9974 -22.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.7831 -23.1876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -21.7116 -22.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.4974 -23.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4259 -23.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8545 -21.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -24.2116 -23.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.0688 -24.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.8545 -25.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.7831 -24.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.9259 -23.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -25.1402 -23.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -26.5688 -25.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.3545 -24.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -16.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 10 2 0 0 0 19 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 18 22 1 0 0 0 23 24 2 0 0 0 19 23 1 6 0 0 26 25 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 30 25 2 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 31 32 1 0 0 0 29 31 1 0 0 0 37 36 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 41 36 2 0 0 0 38 42 1 1 0 0 45 44 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 49 44 2 0 0 0 51 52 2 0 0 0 51 53 1 0 0 0 50 51 1 0 0 0 48 50 1 0 0 0 56 55 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 60 55 2 0 0 0 62 63 2 0 0 0 62 64 1 0 0 0 61 62 1 0 0 0 59 61 1 0 0 0 67 66 1 0 0 0 67 68 1 0 0 0 68 69 1 0 0 0 69 70 1 0 0 0 71 66 2 0 0 0 69 72 1 0 0 0 75 74 1 0 0 0 75 76 1 0 0 0 77 74 2 0 0 0 78 79 2 0 0 0 79 80 1 0 0 0 80 81 2 0 0 0 81 82 1 0 0 0 82 83 2 0 0 0 78 83 1 0 0 0 76 78 1 0 0 0 85 86 2 0 0 0 85 87 1 0 0 0 89 90 2 0 0 0 89 91 1 0 0 0 94 93 1 0 0 0 94 95 1 0 0 0 96 93 2 0 0 0 97 98 2 0 0 0 98 99 1 0 0 0 99100 2 0 0 0 100101 1 0 0 0 101102 2 0 0 0 97102 1 0 0 0 100103 1 0 0 0 95 97 1 0 0 0 94104 1 1 0 0 92 93 1 0 0 0 91 92 1 0 0 0 88 89 1 0 0 0 87 88 1 0 0 0 84 85 1 0 0 0 75 84 1 1 0 0 73 74 1 0 0 0 67 73 1 6 0 0 65 66 1 0 0 0 56 65 1 1 0 0 54 55 1 0 0 0 45 54 1 6 0 0 43 44 1 0 0 0 37 43 1 1 0 0 35 36 1 0 0 0 26 35 1 6 0 0 18 25 1 0 0 0 17 23 1 0 0 0 11 17 1 1 0 0 15105 1 0 0 0 9 10 1 0 0 0 3 9 1 1 0 0 1 2 1 0 0 0 M CHG 6 1 -1 33 1 52 1 63 1 104 1 105 1 M END > CHEBI:147383 > dynorphin A-(1-12)(4+) > 2 > Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu; L-tyrosyl-glycyl-glycyl-L-phenylalanyl-L-leucyl-L-arginyl-L-arginyl-L-isoleucyl-L-arginyl-L-prolyl-L-lysyl-L-leucine; dynorphin A-(1-12) > C69H118N22O14 > 1479.841 > 1478.91759 > 4 > [O-]C([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O > InChI=1S/C69H114N22O14/c1-7-41(6)56(64(102)87-49(22-15-31-80-69(76)77)65(103)91-32-16-23-53(91)63(101)86-46(19-11-12-28-70)59(97)89-52(66(104)105)34-40(4)5)90-60(98)48(21-14-30-79-68(74)75)84-58(96)47(20-13-29-78-67(72)73)85-61(99)50(33-39(2)3)88-62(100)51(36-42-17-9-8-10-18-42)83-55(94)38-81-54(93)37-82-57(95)45(71)35-43-24-26-44(92)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,92H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H,81,93)(H,82,95)(H,83,94)(H,84,96)(H,85,99)(H,86,101)(H,87,102)(H,88,100)(H,89,97)(H,90,98)(H,104,105)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/p+4/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-/m0/s1 > RPMUYLYFDVEEGF-XLWMICEOSA-R > 11815627 $$$$