Mrv0541 02231214492D 100103 0 0 1 0 999 V2000 14.4329 -12.5210 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.2579 -12.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5054 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8454 -11.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1854 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7416 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2067 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9492 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6505 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3518 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -11.7372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.4968 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2393 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9406 -11.3247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6419 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3844 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0857 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7869 -11.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4881 -11.7372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9319 -11.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -11.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4842 -10.4996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1854 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7829 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7829 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2067 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3518 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4968 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6419 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7869 -10.4996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9319 -12.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5680 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2692 -9.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9705 -10.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2692 -8.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0943 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3518 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7955 -14.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9406 -10.4996 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.2393 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6419 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2393 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0857 -12.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -10.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3345 -11.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3345 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -13.3872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0770 -13.3872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0770 -14.5010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3345 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3345 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -14.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9319 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1894 -16.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9319 -14.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4750 -15.7385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7605 -16.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 -15.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -16.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3712 -12.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9451 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9451 -9.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2307 -8.8496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 -11.3247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7535 -11.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 -10.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7635 -10.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7915 -14.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 -14.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2315 -14.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 -14.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9461 -13.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2206 -13.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5061 -13.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6332 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3477 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4338 -18.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2393 -18.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6511 -17.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1000 -17.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3315 -16.1510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6170 -15.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -14.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9025 -16.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3315 -16.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -17.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6170 -18.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9025 -16.9760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3712 -13.7997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4750 -14.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6566 -14.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -14.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 -14.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7605 -13.3460 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 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 3 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 6 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 8 29 2 0 0 0 0 11 30 2 0 0 0 0 14 31 2 0 0 0 0 17 32 2 0 0 0 0 20 33 2 0 0 0 0 23 34 2 0 0 0 0 10 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 13 39 1 1 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 43 2 0 0 0 0 16 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 6 0 0 0 45 47 1 0 0 0 0 19 48 1 6 0 0 0 22 49 1 6 0 0 0 50 24 1 1 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 2 0 0 0 0 48 66 1 0 0 0 0 49 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 50 70 1 0 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 54 74 1 6 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 75 80 1 0 0 0 0 58 81 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 82 86 2 0 0 0 0 64 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 87 91 1 1 0 0 0 91 92 1 0 0 0 0 92 93 2 0 0 0 0 92 94 1 0 0 0 0 66 95 1 0 0 0 0 62 96 1 1 0 0 0 95 97 1 0 0 0 0 89 97 1 0 0 0 0 96 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 M END > DB00626 > drugbank > CC[C@H](C)[C@H](N)C1=N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC1=O)[C@@H](C)CC > InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 > InChIKey=CLKOFPXJLQSYAH-ABRJDSQDSA-N > 20 > 147.14847372555454 > 0 > 17 > 1421.748941023 > 0 > C66H103N17O16S > 0 > (4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid > -2.89 > -6.83751987876902 > -4.76 > 1422.693 > 1 > 4 > 0 > 3.8138918645352446 > 3.190400113632475 > 9.628972696215001 > 530.8699999999998 > 363.1393000000003 > 31 > 0 > 2.45e-02 g/l > (4R)-4-[(2S)-2-{[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-4-yl]formamido}-4-methylpentanamido]-4-{[(1S,2S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid > 0 > DB00626 > approved > Bacitracin > Baciguent; Baciim $$$$