Ketcher 12071515062D 1 1.00000 0.00000 0 128129 0 1 0 999 V2000 24.5695 -20.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4353 -21.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5701 -19.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3016 -20.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4348 -22.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7032 -21.4918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9713 -21.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9708 -22.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8376 -20.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1056 -20.9903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3736 -20.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2393 -21.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3741 -19.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5074 -21.4888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7753 -21.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7747 -22.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6417 -20.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6422 -19.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9096 -20.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1775 -20.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1780 -19.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0433 -21.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0428 -22.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9086 -22.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3112 -21.4859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4456 -19.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3117 -19.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4452 -20.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5797 -19.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -17.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5798 -18.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8476 -18.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4459 -17.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -16.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5176 -16.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 -15.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -16.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7139 -14.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -16.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 -16.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -17.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -16.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9818 -16.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 -16.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9818 -14.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8477 -13.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7138 -13.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9818 -13.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 -13.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 -12.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7139 -10.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8479 -10.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7139 -11.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 -10.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4458 -8.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3119 -9.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5798 -9.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -8.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4457 -7.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5686 -22.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5680 -23.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7027 -22.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7016 -24.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8365 -22.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8359 -23.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7765 -19.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9102 -19.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7769 -18.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0444 -19.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9112 -17.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0449 -18.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1766 -22.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -13.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -13.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 -13.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 -13.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 -12.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 -13.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1779 -8.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1778 -7.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3118 -7.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0439 -7.4852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9099 -5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0439 -6.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7759 -6.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1778 -5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0439 -9.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0440 -10.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9101 -10.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9102 -11.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7762 -12.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6422 -11.9850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.7763 -13.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9098 -4.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7136 -5.9855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5797 -6.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4457 -5.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3118 -6.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5079 -6.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3740 -5.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6420 -5.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5078 -7.4852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1062 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1062 -4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2400 -6.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2399 -7.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9721 -6.4855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7043 -6.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7043 -7.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8381 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8380 -4.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5703 -5.9854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3023 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3023 -4.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4363 -6.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4363 -7.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1683 -6.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6420 -4.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5081 -4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3741 -4.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5083 -3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7040 -4.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7040 -3.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5701 -4.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3023 -7.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3023 -8.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1684 -9.4854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4363 -9.4854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 2 0 0 0 2 4 1 1 0 0 5 2 1 0 0 0 1 6 1 0 0 0 8 7 2 0 0 0 9 7 1 0 0 0 9 6 1 0 0 0 7 10 1 0 0 0 12 11 1 0 0 0 13 11 2 0 0 0 12 10 1 0 0 0 11 14 1 0 0 0 16 15 2 0 0 0 17 15 1 0 0 0 17 14 1 6 0 0 18 17 1 0 0 0 15 19 1 0 0 0 21 20 2 0 0 0 22 20 1 0 0 0 23 22 1 0 0 0 22 19 1 1 0 0 24 23 1 0 0 0 20 25 1 0 0 0 27 26 2 0 0 0 28 26 1 0 0 0 28 25 1 0 0 0 26 29 1 0 0 0 31 30 1 0 0 0 32 30 2 0 0 0 33 31 1 0 0 0 31 29 1 6 0 0 30 34 1 0 0 0 37 35 2 0 0 0 39 35 1 0 0 0 41 35 1 0 0 0 40 36 1 0 0 0 38 36 2 0 0 0 42 39 1 0 0 0 43 40 1 0 0 0 40 34 1 1 0 0 44 42 1 0 0 0 44 43 1 0 0 0 36 45 1 0 0 0 47 46 2 0 0 0 48 46 1 0 0 0 49 48 1 0 0 0 48 45 1 1 0 0 46 50 1 0 0 0 53 51 1 0 0 0 52 51 2 0 0 0 53 50 1 6 0 0 51 54 1 0 0 0 56 55 1 0 0 0 57 55 1 0 0 0 57 54 1 1 0 0 58 57 1 0 0 0 55 59 2 0 0 0 61 60 1 0 0 0 62 60 2 0 0 0 63 61 2 0 0 0 64 62 1 0 0 0 65 63 1 0 0 0 65 64 2 0 0 0 5 60 1 0 0 0 67 66 1 0 0 0 68 66 2 0 0 0 69 67 2 0 0 0 70 68 1 0 0 0 71 69 1 0 0 0 71 70 2 0 0 0 18 66 1 0 0 0 23 72 1 1 0 0 74 73 1 0 0 0 75 74 1 0 0 0 76 49 1 0 0 0 76 75 1 0 0 0 53 77 1 0 0 0 77 78 1 0 0 0 79 80 1 6 0 0 80 81 2 0 0 0 80 82 1 0 0 0 84 83 1 0 0 0 85 83 1 0 0 0 84 82 1 1 0 0 86 84 1 0 0 0 79 56 1 0 0 0 79 87 1 0 0 0 87 88 1 0 0 0 88 89 1 0 0 0 89 90 1 0 0 0 92 91 2 0 0 0 93 91 1 0 0 0 90 91 1 0 0 0 83 94 2 0 0 0 96 95 1 0 0 0 97 96 1 0 0 0 98 86 1 0 0 0 98 97 1 0 0 0 101 99 1 0 0 0 100 99 1 0 0 0 101 85 1 1 0 0 99102 2 0 0 0 104103 2 0 0 0 105103 1 0 0 0 105100 1 6 0 0 106105 1 0 0 0 103107 1 0 0 0 109108 2 0 0 0 110108 1 0 0 0 110107 1 1 0 0 111110 1 0 0 0 108112 1 0 0 0 115113 1 0 0 0 114113 2 0 0 0 116115 1 0 0 0 115112 1 6 0 0 113117 1 0 0 0 101118 1 0 0 0 118119 1 0 0 0 119120 1 0 0 0 119121 1 0 0 0 123122 2 0 0 0 124122 1 0 0 0 111122 1 0 0 0 116125 1 0 0 0 127126 2 0 0 0 128126 1 0 0 0 125126 1 0 0 0 M END > CHEBI:80266 > nociceptin > A seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. > 3 > PheGlyGlyPheThrGlyAlaArgLysSerAlaArgLysLeuAlaAsnGln; Phe-Gly-Gly-Phe-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-Leu-Ala-Asn-Gln; Orphanin FQ; Nociceptin (1-17); Nociceptin (1-17); L-Phe-Gly-Gly-L-Phe-L-Thr-Gly-L-Ala-L-Arg-L-Lys-L-Ser-L-Ala-L-Arg-L-Lys-L-Leu-L-Ala-L-Asn-L-Gln; FGGFTGARKSARKLANQ > L-phenylalanylglycylglycyl-L-phenylalanyl-L-threonylglycyl-L-alanyl-L-arginyl-L-lysyl-L-seryl-L-alanyl-L-arginyl-L-lysyl-L-leucyl-L-alanyl-L-asparaginyl-L-glutamine > C79H129N27O22 > 1809.040 > 1807.98055 > 0 > C([C@@H](N)CC=1C=CC=CC1)(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)C)=O)CC(C)C)=O)CCCCN)CCCNC(=N)N)=O)C)CO)CCCCN)CCCNC(=N)N)C)[C@@H](C)O)CC=2C=CC=CC2 > InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1 > PULGYDLMFSFVBL-SMFNREODSA-N > 170713-75-4 > 9753661 > 170713-75-4 > C16044 > 25677778; 25724763 $$$$