Mrv1718006111811502D 89 90 0 0 0 0 999 V2000 -1.7992 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3442 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4876 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6310 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -0.8630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -0.0380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2131 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7992 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3714 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8003 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3701 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3701 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.8919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6392 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9123 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3442 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3455 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 0.4125 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 6.0599 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0859 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 0.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0859 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 0.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 -4.5375 0.0000 C 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 36 89 1 0 0 0 0 M END > DB14052 > drugbank > CCC(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/C57H90N12O20/c1-11-28(6)18-14-12-13-15-20-36(70)63-41(30(8)55(84)85)51(80)67-43-32(10)60-48(77)35-22-29(7)25-69(35)54(83)40(27(4)5)66-50(79)42(31(9)56(86)87)64-37(71)24-59-46(75)34(23-38(72)73)62-53(82)44(45(74)57(88)89)68-47(76)33(19-16-17-21-58)61-49(78)39(26(2)3)65-52(43)81/h12-13,15,20,26-35,39-45,74H,11,14,16-19,21-25,58H2,1-10H3,(H,59,75)(H,60,77)(H,61,78)(H,62,82)(H,63,70)(H,64,71)(H,65,81)(H,66,79)(H,67,80)(H,68,76)(H,72,73)(H,84,85)(H,86,87)(H,88,89)/b13-12-,20-15+/t28?,29-,30?,31?,32?,33+,34+,35+,39-,40+,41+,42-,43+,44+,45?/m1/s1 > SMTCDPMWINUUKC-AVBBYWJWSA-N > C57H90N12O20 > 1263.411 > 1262.639433346 > 21 > 179 > 129.3701966975119 > 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-methyldeca-2,4-dienamido]propanoic acid > 0.59 > -5.600533651515551 > -4.88 > 0 > 2 > -3 > 3.30490724497065 > 2.8047419158290405 > 10.183667263275524 > 506.75999999999993 > 311.2292000000002 > 23 > 0 > 1.67e-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-methyldeca-2,4-dienamido]propanoic acid > 0 > DB14052 > experimental > Malacidin B $$$$