Mrv1909 11151922082D 88 98 0 0 0 0 999 V2000 7.6231 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4416 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8510 2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2603 3.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 4.2720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4673 3.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3139 2.8906 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5463 2.5324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 3.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 2.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 1.5349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 2.5324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3463 2.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 2.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 2.8906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 3.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 2.3535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 1.7395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 2.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 2.4813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 0.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 -0.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2603 -3.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4417 -3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1882 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7789 -3.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -4.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -4.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -4.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -4.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -2.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -2.1231 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -3.0185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -4.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -4.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 -3.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -3.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -2.3022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -3.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6372 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 -3.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -2.8906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 -3.3254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9603 -2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -2.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 -0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 2.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6767 4.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 4.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 4.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 3.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 3.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 2.8906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5278 2.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6604 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 0.8953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 2.0720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 2.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 2.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 1.6627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 2.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5116 0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 0.5372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 -0.4092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -1.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -1.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 7 3 1 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 1 6 0 0 0 8 7 1 0 0 0 0 10 8 1 0 0 0 0 10 9 2 0 0 0 0 13 10 1 6 0 0 0 15 11 1 0 0 0 0 11 12 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 18 15 1 0 0 0 0 20 16 1 0 0 0 0 16 17 1 0 0 0 0 18 17 2 0 0 0 0 19 18 1 0 0 0 0 20 19 2 0 0 0 0 23 20 1 0 0 0 0 81 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 23 1 0 0 0 0 80 24 2 0 0 0 0 69 25 1 6 0 0 0 59 26 2 0 0 0 0 56 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 55 31 2 0 0 0 0 32 31 1 0 0 0 0 53 32 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 52 35 1 1 0 0 0 50 36 2 0 0 0 0 38 37 1 0 0 0 0 49 38 2 0 0 0 0 39 38 1 0 0 0 0 47 39 1 0 0 0 0 43 40 2 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 44 43 1 0 0 0 0 46 44 1 1 0 0 0 87 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 59 58 1 0 0 0 0 60 59 1 0 0 0 0 69 60 1 0 0 0 0 66 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 64 63 2 0 0 0 0 65 64 1 0 0 0 0 66 65 2 0 0 0 0 68 66 1 0 0 0 0 68 67 1 6 0 0 0 69 68 1 0 0 0 0 72 69 1 0 0 0 0 74 70 2 0 0 0 0 70 71 1 0 0 0 0 72 71 1 0 0 0 0 73 72 2 0 0 0 0 74 73 1 0 0 0 0 77 74 1 0 0 0 0 79 75 2 0 0 0 0 75 76 1 0 0 0 0 77 76 1 0 0 0 0 78 77 2 0 0 0 0 79 78 1 0 0 0 0 80 79 1 0 0 0 0 81 80 1 0 0 0 0 84 81 1 0 0 0 0 86 82 2 0 0 0 0 82 83 1 0 0 0 0 84 83 1 0 0 0 0 85 84 2 0 0 0 0 86 85 1 0 0 0 0 87 86 1 0 0 0 0 88 87 2 0 0 0 0 M END > DB02975 > drugbank > [H][C@]1(NC(=O)CNC(=O)C2=C(COC)SC(=N2)[C@@H](NC(=O)C2=C(C)SC(=N2)[C@H](CC(=O)NC)NC(=O)C2=CSC(=N2)C2=CC=C(N=C2C2=CSC(=N2)C2=CSC1=N2)C1=NC(=CS1)C1=N[C@@H](CO1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C)[C@@H](O)C1=CC=CC=C1 > InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43-,44-/m0/s1 > JMDULECOHIXMNX-MZHFYNGJSA-N > C56H55N15O10S6 > 1290.51 > 1289.258060075 > 17 > 142 > 132.37436988230428 > 0 > 7 > 0 > 0 > (2S)-1-[(4S)-2-{2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[(methylcarbamoyl)methyl]-16,23,30,33-tetraoxo-25-(propan-2-yl)-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1^{2,5}.1^{12,15}.1^{19,22}.1^{26,29}.0^{6,11}]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide > 4.2684906909999984 > 1 > 11 > 0 > 12.889113260728402 > 11.445071070121115 > 0.30330566026344713 > 350.1799999999999 > 350.48930000000007 > 11 > 0 > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 > DB02975 > EXPT01578 > experimental > GE-2270A $$$$