Mrv0541 02241221022D 100103 0 0 1 0 999 V2000 -11.0448 3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7344 2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9172 2.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6068 1.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1135 1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7896 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2176 2.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4754 1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4010 0.9443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9943 0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1925 -0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 0.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6072 0.1737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8053 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 -1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4182 -0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 0.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 1.2034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2201 -0.1695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 0.0593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2293 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2385 1.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 2.1187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -1.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -0.8559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6440 -1.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 -1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 -2.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -3.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -0.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2506 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 1.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.2029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5372 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 1.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2034 0.1308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8696 -0.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -0.0221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7124 0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 1.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5552 1.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1331 0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 -0.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8683 -1.8155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6228 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2891 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 -2.3841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2870 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7800 -2.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 -2.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -3.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3593 -2.4829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2710 -3.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -2.8166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 -2.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 -1.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 -2.6637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5178 -2.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -2.0242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0088 -2.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 -3.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -3.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 -4.3321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -2.3579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -3.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 -3.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -3.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -4.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1580 -4.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1580 -5.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -5.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -4.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 23 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 32 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 1 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 2 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 6 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 2 0 0 0 0 66 70 1 0 0 0 0 64 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 6 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 83 84 1 6 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 83 88 1 0 0 0 0 88 89 1 0 0 0 0 40 89 1 0 0 0 0 89 90 2 0 0 0 0 79 91 1 6 0 0 0 91 92 1 0 0 0 0 91 93 1 0 0 0 0 93 94 1 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 95100 2 0 0 0 0 75 95 1 0 0 0 0 M END > CHEM032636 > chemdb > CCC(C)[C@H](N)C1=NCC(S1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](C(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(C)CC > InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-72-32-48(100-66)63(97)80-43(26-34(4)5)59(93)75-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)76-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-73-39)77-60(94)44(27-38-18-13-12-14-19-38)81-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)74-56(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,70,73)(H,71,89)(H,74,90)(H,75,93)(H,76,98)(H,77,94)(H,78,96)(H,79,95)(H,80,97)(H,81,99)(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 > MNJKVJAYSVAQLU-YOJCIBLDSA-N > C66H103N17O16S > 1422.693 > 1421.748941023 > 20 > 148.02208186880637 > 0 > 17 > 0 > 0 > (4R)-4-[(2S)-2-({2-[(1S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazol-5-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(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 > -2.88 > -6.889496995283112 > -4.75 > 1 > 4 > 0 > 3.9395467609061625 > 3.447141132839682 > 9.629845926328917 > 530.8699999999999 > 363.0837000000002 > 31 > 0 > 2.54e-02 g/l > bacitracin A > 0 > Bacitracin A > 22601-59-8 $$$$