Mrv0541 04191212122D 95 99 0 0 1 0 999 V2000 4.4089 -8.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9262 -8.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 -8.0259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.4666 -8.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.7685 -8.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 -8.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3724 -8.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -8.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -8.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2147 -8.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5166 -8.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8185 -8.4702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8185 -9.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5166 -9.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2147 -9.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -9.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -10.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2147 -10.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5166 -10.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -10.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1205 -8.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -8.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 -8.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9627 -8.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -8.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -8.4702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8051 -8.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -8.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -9.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -9.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -9.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -10.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 -10.8818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 -10.8818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2647 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 -7.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -5.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1205 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3589 -9.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5166 -7.2009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -7.2009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2147 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -6.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -9.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -7.6452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7685 -7.2644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 -7.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4666 -6.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -6.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4666 -5.9952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.7685 -5.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3724 -5.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6108 -5.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 -5.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -5.9952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6243 -5.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.3224 -6.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0839 -5.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7820 -6.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0839 -4.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6243 -4.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2282 -4.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -4.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3224 -4.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3224 -3.5837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6243 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0839 -3.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0839 -2.3779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7820 -3.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.6243 -2.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9262 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6877 -0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3858 -1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3858 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -8.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -7.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -8.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -7.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -8.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6582 -8.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7262 -7.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5292 -7.0775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9574 -7.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7680 -7.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0403 -8.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5020 -9.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4191 -8.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6914 -9.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3151 -10.4521 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0394 -10.8471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7208 -9.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9057 -9.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 1 0 0 0 3 2 1 0 0 0 0 3 48 1 6 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 47 5 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 45 8 2 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 42 9 1 0 0 0 0 9 46 1 6 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 41 11 2 0 0 0 0 12 13 1 6 0 0 0 21 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 19 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 20 17 1 0 0 0 0 19 18 2 0 0 0 0 22 21 1 0 0 0 0 40 22 2 0 0 0 0 23 22 1 0 0 0 0 23 36 1 1 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 35 25 2 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 26 30 1 6 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 32 2 0 0 0 0 37 36 1 0 0 0 0 38 37 2 0 0 0 0 39 37 1 0 0 0 0 43 42 1 0 0 0 0 42 44 1 1 0 0 0 49 48 1 0 0 0 0 50 48 2 0 0 0 0 51 49 1 1 0 0 0 52 51 1 0 0 0 0 56 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 57 56 1 0 0 0 0 64 56 2 0 0 0 0 58 57 1 0 0 0 0 59 58 1 0 0 0 0 58 63 1 6 0 0 0 60 59 1 0 0 0 0 61 60 1 0 0 0 0 62 60 2 0 0 0 0 65 63 2 0 0 0 0 66 63 1 0 0 0 0 67 66 1 1 0 0 0 68 67 1 0 0 0 0 69 67 1 0 0 0 0 72 68 1 0 0 0 0 70 69 2 0 0 0 0 71 69 1 0 0 0 0 73 72 2 0 0 0 0 77 72 1 0 0 0 0 74 73 1 0 0 0 0 75 74 2 0 0 0 0 76 75 1 0 0 0 0 77 76 2 0 0 0 0 78 1 1 0 0 0 0 79 1 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 81 80 1 0 0 0 0 80 82 2 0 0 0 0 2 83 1 0 0 0 0 85 84 1 0 0 0 0 83 84 2 0 0 0 0 86 85 1 0 0 0 0 90 83 1 0 0 0 0 90 86 1 0 0 0 0 88 87 1 0 0 0 0 86 87 2 0 0 0 0 89 88 2 0 0 0 0 91 89 1 0 0 0 0 91 90 2 0 0 0 0 20 92 1 0 0 0 0 92 93 1 0 0 0 0 92 94 2 0 0 0 0 92 95 2 0 0 0 0 M END > DB00403 > drugbank > [H][C@](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O > InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1 > YRALAIOMGQZKOW-HYAOXDFASA-N > C58H73N13O21S2 > 1352.405 > 1351.448537843 > 20 > 167 > -2.9989033938229457 > 130.3284379522131 > 0 > 17 > 0 > 0 > (3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid > -0.19 > -5.227808808666666 > -5.07 > 1 > -3 > 5 > -3 > 3.6080661171102597 > -2.0350950403670627 > 551.3999999999999 > 325.7435000000002 > 38 > 0 > 1.16e-02 g/l > tetrahydrofolic acid > 0 > DB00403 > APRD00861 > approved > Ceruletide > Caerulein; Cerulein; Ceruletida; Ceruletide; Ceruletidum > Takus > Ceruletide diethylamine $$$$