Ketcher 08031516462D 1 1.00000 0.00000 0 63 68 0 1 0 999 V2000 22.9098 -29.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4332 -30.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3856 -28.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9105 -29.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3373 -30.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9574 -31.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8621 -27.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3849 -28.5015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4822 -30.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4319 -29.5974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.0513 -31.2175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9581 -31.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3856 -26.7860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -30.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4822 -31.9324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3849 -26.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -31.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 -29.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2427 -25.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6688 -31.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4319 -31.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 -28.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8111 -30.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2420 -25.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5763 -24.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6688 -32.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4319 -32.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8111 -28.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4319 -25.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9561 -24.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8138 -23.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -33.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8111 -27.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 -28.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -25.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4319 -26.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 -26.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9534 -26.5954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.7164 -25.6423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -24.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5265 -27.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0956 -27.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2379 -26.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0956 -28.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2379 -25.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3802 -27.0719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3802 -25.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0956 -25.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5225 -26.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5225 -25.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8621 -25.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8628 -25.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7165 -23.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7287 -27.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7287 -28.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5954 -27.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5954 -26.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4620 -28.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4621 -26.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3286 -27.6438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3287 -26.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2085 -25.3666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.1744 -31.2306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 1 0 0 0 7 3 1 0 0 0 8 3 2 0 0 0 9 4 1 0 0 0 10 5 1 0 0 0 11 5 2 0 0 0 12 6 1 0 0 0 7 13 1 0 0 0 12 9 1 0 0 0 14 10 1 0 0 0 15 12 2 0 0 0 51 13 1 0 0 0 16 13 1 0 0 0 14 17 1 1 0 0 18 14 1 0 0 0 20 17 2 0 0 0 21 17 1 0 0 0 22 18 1 0 0 0 23 18 2 0 0 0 19 51 1 0 0 0 24 19 1 0 0 0 25 19 1 0 0 0 26 20 1 0 0 0 27 21 2 0 0 0 28 22 1 0 0 0 29 24 1 0 0 0 30 24 1 0 0 0 31 25 1 0 0 0 32 26 2 0 0 0 32 27 1 0 0 0 33 28 1 0 0 0 28 34 1 6 0 0 35 29 1 0 0 0 36 29 2 0 0 0 31 30 1 0 0 0 37 33 1 0 0 0 33 38 1 6 0 0 35 39 1 0 0 0 35 40 1 6 0 0 41 37 2 0 0 0 39 37 1 0 0 0 42 38 1 0 0 0 53 40 1 0 0 0 43 42 1 0 0 0 44 42 2 0 0 0 45 43 1 0 0 0 46 43 2 0 0 0 47 45 2 0 0 0 48 45 1 0 0 0 49 46 1 0 0 0 50 47 1 0 0 0 50 49 2 0 0 0 52 51 2 0 0 0 7 54 1 6 0 0 55 7 1 0 0 0 57 56 1 0 0 0 58 56 2 0 0 0 59 57 2 0 0 0 60 58 1 0 0 0 61 59 1 0 0 0 61 60 2 0 0 0 55 56 1 0 0 0 19 62 1 6 0 0 2 63 1 6 0 0 M END > CHEBI:46416 > virginiamycin S1 > A cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-α-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. > 3 > CHEBI:9998 > virginiamycin S1; Virginiamycin S1; virginiamycin factor S; N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone; N-((3-hydroxy-2-pyridinyl)carbonyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine rho-lactone > N-[(6R,9S,10R,13S,15aS,22S,24aS)-22-benzyl-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl]-3-hydroxypyridine-2-carboxamide > C43H49N7O10 > 823.89010 > 823.35409 > 0 > CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 > InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1 > FEPMHVLSLDOMQC-IYPFLVAKSA-N > 23152-29-6 > 3647647 > 23152-29-6 > DB04805 > C11269 > VRS > Virginiamycin_S1 > 1493906; 22934408; 3097264; 4142724 $$$$