Marvin 07220821452D 101110 0 0 1 0 999 V2000 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2867 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5722 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.6499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8249 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 2.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7144 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4288 3.2999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4288 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 5.3623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 4.1249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1433 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 4.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 4.5374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 5.7748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 3.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 5.3624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 5.3623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 6.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 6.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 5.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -2.8874 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -2.8874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5722 -3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -3.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.7124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0011 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7156 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7156 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4300 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -2.8875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.1444 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8589 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5734 -2.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -2.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7156 -2.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.8873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -2.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -4.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -4.1248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0012 -3.7123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -5.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -5.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 -4.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -5.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -4.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1548 -6.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -4.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -5.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -6.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -5.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -6.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -6.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -6.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -6.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45 1 1 0 0 0 0 2 1 2 0 0 0 0 7 2 1 0 0 0 0 3 1 1 0 0 0 0 8 3 1 0 0 0 0 4 54 1 0 0 0 0 5 4 1 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 6 4 2 0 0 0 0 14 7 1 0 0 0 0 13 8 1 0 0 0 0 11 9 1 0 0 0 0 9 23 1 6 0 0 0 9 74 1 0 0 0 0 10 25 1 1 0 0 0 12 10 1 0 0 0 0 10 49 1 0 0 0 0 48 11 2 0 0 0 0 19 11 1 0 0 0 0 18 12 2 0 0 0 0 17 12 1 0 0 0 0 20 13 1 0 0 0 0 15 13 2 0 0 0 0 16 14 1 0 0 0 0 21 14 2 0 0 0 0 48 15 1 0 0 0 0 24 15 1 0 0 0 0 17 16 2 0 0 0 0 22 16 1 0 0 0 0 21 18 1 0 0 0 0 20 19 2 0 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 26 37 1 1 0 0 0 27 45 1 6 0 0 0 29 27 1 0 0 0 0 28 40 1 6 0 0 0 31 28 1 0 0 0 0 33 29 1 0 0 0 0 34 30 1 0 0 0 0 30 39 1 1 0 0 0 30 43 1 6 0 0 0 36 30 1 0 0 0 0 33 31 1 0 0 0 0 31 41 1 1 0 0 0 32 37 1 6 0 0 0 34 32 1 0 0 0 0 35 32 1 0 0 0 0 33 46 1 6 0 0 0 38 35 1 0 0 0 0 38 36 1 0 0 0 0 36 42 1 1 0 0 0 38 44 1 1 0 0 0 46 47 1 0 0 0 0 51 49 1 0 0 0 0 49 64 1 1 0 0 0 52 75 1 0 0 0 0 54 50 1 1 0 0 0 55 50 1 0 0 0 0 53 51 1 0 0 0 0 57 51 2 0 0 0 0 54 52 1 0 0 0 0 58 52 2 0 0 0 0 56 53 1 0 0 0 0 56 55 1 0 0 0 0 59 55 2 0 0 0 0 56 60 1 1 0 0 0 60 61 1 0 0 0 0 61 63 2 0 0 0 0 61 62 1 0 0 0 0 65 64 1 0 0 0 0 66 65 1 0 0 0 0 67 65 2 0 0 0 0 68 66 1 0 0 0 0 66 69 1 1 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 70 1 0 0 0 0 92 89 1 0 0 0 0 76 89 1 0 0 0 0 76 75 1 0 0 0 0 74 78 1 6 0 0 0 79 78 1 0 0 0 0 76 79 1 6 0 0 0 79 80 2 0 0 0 0 81 82 2 0 0 0 0 81 83 1 0 0 0 0 84 81 1 1 0 0 0 84 94 1 0 0 0 0 84 85 1 0 0 0 0 86 74 1 0 0 0 0 77 86 2 0 0 0 0 86 85 1 0 0 0 0 88 87 2 0 0 0 0 89 90 2 0 0 0 0 90 87 1 0 0 0 0 91 92 2 0 0 0 0 91 88 1 0 0 0 0 93 88 1 0 0 0 0 94 95 2 0 0 0 0 94 97 1 0 0 0 0 95 98 1 0 0 0 0 98 96 2 0 0 0 0 96100 1 0 0 0 0 100 97 2 0 0 0 0 98 99 1 0 0 0 0 100101 1 0 0 0 0 97 87 1 0 0 0 0 M END > CHEBI:28001 > vancomycin > A complex glycopeptide from Streptomyces orientalis. It inhibits a specific step in the synthesis of the peptidoglycan layer in the Gram-positive bacteria Staphylococcus aureus and Clostridium difficile. > 3 > CHEBI:49941; CHEBI:9931; CHEBI:27276 > VANCOMYCIN; Vancomycin; vancomicin; (2.2Sp,3.5Sa,2.6Sp)-O(4.2),C(3.4):C(5.4),O(4.6):C(3.5),C(2.7)-tricyclo[N-methyl-D-leucyl-3-chloro-(R)-beta-hydroxy-D-tyrosyl-L-asparaginyl-D-2-(4-{[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyl]oxy}phenyl)glycyl-D-2-(4-hydroxyphenyl)glycyl-3-chloro-(R)-beta-hydroxy-L-tyrosyl-L-2-(3,5-dihydroxyphenyl)glycine]; (1S,2R,18R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-48-[2-O-(3-amino-2,3,6-trideoxy-3-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid > (3S,6R,7R,11R,23S,26S,30aS,36R,38aR)-44-[2-O-(3-amino-2,3,6-trideoxy-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-beta-D-glucopyranosyloxy]-3-(carbamoylmethyl)-10,19-dichloro-2,3,4,5,6,7,23,25,26,36,37,38,38a-tetradecahydro-7,22,28,30,32-pentahydroxy-6-(N-methyl-D-leucyl)-2,5,24,38,39-pentaoxo-1H,22H-23,36-(epiminomethano)-8,11:18,21-dietheno-13,16:31,35-di(metheno)[1,6,9]oxadiazacyclohexadecino[4,5-m][10,2,16]benzoxadiazacyclotetracosine-26-carboxylic acid > vancomycinum; vancomycine; vancomycin; vancomicina > Vancocin > C66H75Cl2N9O24 > 1449.25336 > 1447.43020 > 0 > CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)c(Cl)c2 > InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 > MYPYJXKWCTUITO-LYRMYLQWSA-N > 3132 > 1404-90-6 > 3132 > 1404-90-6 > DB00512 > C06689 > D00212 > C00016052 > CPD-12245 > VAN > Vancomycin > 11028184; 11408222; 11688538; 11864951; 11886013; 11980329; 12019070; 12541895; 12852813; 13370625; 13521912; 14605050; 14702667; 15047516; 15081082; 15465645; 15590714; 15792257; 16183423; 16184232; 16420976; 16596002; 16720708; 17027219; 17184835; 17299012; 17594206; 18030187; 18159039; 18162343; 18260149; 18361944; 18462092; 18582342; 18817166; 18983037; 19107100; 19830166; 20956604; 21109901; 21458937; 21466775; 21664803; 21719238; 21951032; 22011388; 22015328; 22027450; 22124537 $$$$