Mrv1718006111811472D 88 89 0 0 0 0 999 V2000 -1.7991 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.0624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3443 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -2.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -2.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4876 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -2.0624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6309 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 -3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -4.9498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.0380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2131 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7991 -1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -2.0624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -3.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 -3.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -4.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 -4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 -0.8249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 0.4124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3701 0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3701 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 1.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 0.8920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6390 0.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 2.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3443 1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 2.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 4.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 2.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3454 2.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 1.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3454 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 1.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 1.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8001 0.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -0.8723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 0.8992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -3.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 6 13 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 18 1 0 0 0 0 17 22 1 0 0 0 0 23 22 1 6 0 0 0 17 24 2 0 0 0 0 1 25 1 0 0 0 0 1 26 2 0 0 0 0 25 27 1 6 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 27 33 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 36 1 0 0 0 0 38 39 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 50 52 1 0 0 0 0 50 53 1 6 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 56 48 1 0 0 0 0 46 58 1 6 0 0 0 57 59 1 1 0 0 0 52 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 61 63 1 1 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 2 0 0 0 0 66 68 1 0 0 0 0 63 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 73 75 1 0 0 0 0 75 76 1 6 0 0 0 75 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 23 1 0 0 0 0 76 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 23 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 2 0 0 0 0 83 87 1 0 0 0 0 33 88 2 0 0 0 0 M END > DB14051 > drugbank > CC(C)CC\C=C/C=C/C(=O)N[C@@H](C(C)C(O)=O)C(=O)N[C@H]1C(C)NC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC1=O)C(C)C)C(O)C(O)=O)C(C)C(O)=O)C(C)C > InChI=1S/C56H88N12O20/c1-25(2)17-13-11-12-14-19-35(69)62-40(29(8)54(83)84)50(79)66-42-31(10)59-47(76)34-21-28(7)24-68(34)53(82)39(27(5)6)65-49(78)41(30(9)55(85)86)63-36(70)23-58-45(74)33(22-37(71)72)61-52(81)43(44(73)56(87)88)67-46(75)32(18-15-16-20-57)60-48(77)38(26(3)4)64-51(42)80/h11-12,14,19,25-34,38-44,73H,13,15-18,20-24,57H2,1-10H3,(H,58,74)(H,59,76)(H,60,77)(H,61,81)(H,62,69)(H,63,70)(H,64,80)(H,65,78)(H,66,79)(H,67,75)(H,71,72)(H,83,84)(H,85,86)(H,87,88)/b12-11-,19-14+/t28-,29?,30?,31?,32+,33+,34+,38-,39+,40+,41-,42+,43+,44?/m1/s1 > USNOUEMKNKRWQT-ORRWAHHJSA-N > C56H88N12O20 > 1249.384 > 1248.623783282 > 21 > 176 > 127.10625036109191 > 0 > 16 > 0 > 0 > (3S)-3-{[(4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[carboxy(hydroxy)methyl]-22-(1-carboxyethyl)-16-(carboxymethyl)-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-7,25-bis(propan-2-yl)-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid > 0.39 > -6.0451023165155515 > -4.80 > 0 > 2 > -3 > 3.30490724497065 > 2.8047419158290405 > 10.183667263275524 > 506.75999999999993 > 306.6282000000003 > 22 > 0 > 1.97e-02 g/l > (3S)-3-{[(4S,7R,10S,13S,16S,22R,25S,29R,30aS)-10-(4-aminobutyl)-13-[carboxy(hydroxy)methyl]-22-(1-carboxyethyl)-16-(carboxymethyl)-7,25-diisopropyl-3,29-dimethyl-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-methyl-3-[(2E,4Z)-8-methylnona-2,4-dienamido]propanoic acid > 0 > DB14051 > experimental > Malacidin A $$$$