Marvin 01281316272D 97103 0 0 1 0 999 V2000 11.3163 -18.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4885 -18.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0720 -19.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2056 -19.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7324 -18.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 -15.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 -16.4384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3427 -15.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 -14.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0447 -14.4751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0364 -13.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7632 -14.8804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7715 -15.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7122 -15.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5372 -15.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9467 -14.4503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7717 -14.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1813 -13.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1872 -15.1595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0121 -15.1560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4277 -15.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2527 -15.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0184 -16.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4338 -17.2976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2550 -17.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6700 -18.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4950 -18.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2601 -18.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0241 -18.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1991 -18.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4393 -18.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7894 -18.7329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9645 -18.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2046 -19.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0296 -19.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4449 -20.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2699 -20.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5547 -19.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7260 -19.4488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3179 -13.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5313 -13.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5260 -12.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4217 -14.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4134 -13.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5492 -18.0233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0646 -20.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7075 -20.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3427 -17.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -17.8613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3469 -18.5738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2131 -18.5728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3509 -12.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5911 -12.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -12.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -13.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6077 -13.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1266 -13.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1183 -12.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3969 -11.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6835 -12.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6918 -13.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 -20.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1343 -20.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1302 -20.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4136 -21.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4094 -22.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1217 -22.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 -22.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8426 -21.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 -19.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 -19.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6912 -19.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -19.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4765 -14.4578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2968 -14.4574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5498 -13.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8858 -13.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2225 -13.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 -16.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4802 -20.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1407 -15.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 -17.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1177 -23.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0352 -20.8714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0927 -14.2406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3029 -15.8862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0133 -19.8596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8554 -12.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1903 -12.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1054 -11.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9303 -11.6391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0497 -12.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -11.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5494 -11.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7437 -11.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35 47 2 0 0 0 0 1 41 1 0 0 0 0 23 24 2 0 0 0 0 82 48 1 0 0 0 0 82 64 1 0 0 0 0 12 13 1 6 0 0 0 4 49 2 0 0 0 0 23 25 1 0 0 0 0 9 50 1 0 0 0 0 7 81 1 0 0 0 0 50 51 1 0 0 0 0 25 26 1 0 0 0 0 51 52 1 0 0 0 0 12 14 1 0 0 0 0 52 53 1 0 0 0 0 53 4 1 0 0 0 0 26 27 1 1 0 0 0 3 4 1 0 0 0 0 27 28 1 0 0 0 0 14 15 2 0 0 0 0 28 29 2 0 0 0 0 42 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 42 1 0 0 0 0 14 76 1 0 0 0 0 28 30 1 0 0 0 0 7 8 1 0 0 0 0 26 31 1 0 0 0 0 77 16 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 16 17 1 0 0 0 0 32 34 1 0 0 0 0 46 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 46 1 0 0 0 0 1 5 2 0 0 0 0 34 35 1 0 0 0 0 41 65 1 1 0 0 0 17 18 1 0 0 0 0 65 66 1 0 0 0 0 34 36 1 1 0 0 0 9 10 1 0 0 0 0 36 37 1 0 0 0 0 18 19 1 0 0 0 0 37 38 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 69 70 1 0 0 0 0 70 71 2 0 0 0 0 71 66 1 0 0 0 0 2 3 1 0 0 0 0 52 72 1 1 0 0 0 38 39 2 0 0 0 0 72 73 1 0 0 0 0 19 20 2 0 0 0 0 73 74 1 0 0 0 0 35 40 1 0 0 0 0 74 75 1 0 0 0 0 10 11 1 0 0 0 0 40 41 1 0 0 0 0 19 21 1 0 0 0 0 13 42 1 0 0 0 0 1 2 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 76 1 0 0 0 0 18 43 1 1 0 0 0 9 81 1 1 0 0 0 21 22 1 0 0 0 0 3 82 1 1 0 0 0 43 44 1 0 0 0 0 10 83 2 0 0 0 0 11 12 1 0 0 0 0 51 84 2 0 0 0 0 22 45 1 6 0 0 0 69 85 1 0 0 0 0 22 23 1 0 0 0 0 38 86 1 0 0 0 0 45 46 1 0 0 0 0 77 87 1 6 0 0 0 6 7 1 0 0 0 0 16 88 2 0 0 0 0 41 89 1 6 0 0 0 90 44 1 0 0 0 0 91 44 2 0 0 0 0 93 91 1 0 0 0 0 93 92 1 0 0 0 0 94 90 1 0 0 0 0 92 90 2 0 0 0 0 95 94 2 0 0 0 0 96 92 1 0 0 0 0 97 95 1 0 0 0 0 97 96 2 0 0 0 0 M END > CHEBI:71948 > tyrocidine B > A homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. > 3 > cyclo-(D-Phe-Pro-Trp-D-Phe-Asn-Gln-Tyr-Val-Orn-Leu) > cyclo(L-asparaginyl-L-glutaminyl-L-tyrosyl-L-valyl-L-ornithyl-L-leucyl-D-phenylalanyl-L-prolyl-L-tryptophyl-D-phenylalanyl) > C68H88N14O13 > 1309.51230 > 1308.66553 > 0 > [H][C@@]1(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC1=O)C(C)C > InChI=1S/C68H88N14O13/c1-38(2)31-49-61(88)80-54(34-41-17-9-6-10-18-41)68(95)82-30-14-22-55(82)66(93)79-52(35-43-37-72-46-20-12-11-19-45(43)46)63(90)77-50(32-40-15-7-5-8-16-40)62(89)78-53(36-57(71)85)64(91)73-48(27-28-56(70)84)60(87)76-51(33-42-23-25-44(83)26-24-42)65(92)81-58(39(3)4)67(94)74-47(21-13-29-69)59(86)75-49/h5-12,15-20,23-26,37-39,47-55,58,72,83H,13-14,21-22,27-36,69H2,1-4H3,(H2,70,84)(H2,71,85)(H,73,91)(H,74,94)(H,75,86)(H,76,87)(H,77,90)(H,78,89)(H,79,93)(H,80,88)(H,81,92)/t47-,48-,49-,50+,51-,52-,53-,54+,55-,58-/m0/s1 > PUVWPDQSNYAMEH-UQHIYWQBSA-N > 505981 > 4987425; 5009436 $$$$