ISISHOST03240423282D 1 1.00000 0.00000 12357 44 47 0 1 0 999 V2000 11.1240 -9.0580 0.0000 C 0 0 0 0 0 0 0 0 0 10.4364 -9.5168 0.0000 C 0 0 0 0 0 0 0 0 0 10.6566 -10.3106 0.0000 N 0 0 0 0 0 0 0 0 0 11.4823 -10.3464 0.0000 C 0 0 0 0 0 0 0 0 0 11.7703 -9.5714 0.0000 C 0 0 0 0 0 0 0 0 0 12.5824 -9.4337 0.0000 C 0 0 0 0 0 0 0 0 0 13.1087 -10.0674 0.0000 C 0 0 0 0 0 0 0 0 0 12.8206 -10.8425 0.0000 C 0 0 0 0 0 0 0 0 0 12.0086 -10.9802 0.0000 C 0 0 0 0 0 0 0 0 0 10.4091 -7.8207 0.0000 C 0 0 2 0 0 0 0 0 0 8.9821 -7.8133 0.0000 N 0 0 0 0 0 0 0 0 0 8.2662 -8.2241 0.0000 C 0 0 2 0 0 0 0 0 0 8.2636 -9.0491 0.0000 C 0 0 0 0 0 0 0 0 0 7.5571 -7.8058 0.0000 C 0 0 0 0 0 0 0 0 0 7.5544 -7.1224 0.0000 O 0 0 0 0 0 0 0 0 0 9.6955 -8.2276 0.0000 C 0 0 0 0 0 0 0 0 0 9.6933 -9.0526 0.0000 O 0 0 0 0 0 0 0 0 0 7.5471 -9.4581 0.0000 C 0 0 0 0 0 0 0 0 0 10.4042 -6.9917 0.0000 N 0 0 0 0 0 0 0 0 0 11.1162 -6.5749 0.0000 C 0 0 0 0 0 0 0 0 0 11.8331 -6.9831 0.0000 O 0 0 0 0 0 0 0 0 0 11.1029 -5.7499 0.0000 C 0 0 1 0 0 0 0 0 0 11.1237 -8.2330 0.0000 C 0 0 0 0 0 0 0 0 0 7.5333 -5.3458 0.0000 N 0 0 0 0 0 0 0 0 0 8.2458 -4.9291 0.0000 C 0 0 1 0 0 0 0 0 0 8.9583 -5.3416 0.0000 C 0 0 0 0 0 0 0 0 0 8.9375 -6.1666 0.0000 O 0 0 0 0 0 0 0 0 0 9.6708 -4.9249 0.0000 N 0 0 0 0 0 0 0 0 0 8.2440 -4.1041 0.0000 C 0 0 3 0 0 0 0 0 0 8.9576 -3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 6.7041 -5.3623 0.0000 C 0 0 0 0 0 0 0 0 0 6.2869 -4.6540 0.0000 O 0 0 0 0 0 0 0 0 0 7.5286 -3.6932 0.0000 C 0 0 0 0 0 0 0 0 0 11.8138 -5.3313 0.0000 C 0 0 0 0 0 0 0 0 0 12.5318 -5.7377 0.0000 C 0 0 3 0 0 0 0 0 0 13.2427 -5.3192 0.0000 C 0 0 0 0 0 0 0 0 0 12.5388 -6.5627 0.0000 C 0 0 0 0 0 0 0 0 0 6.8347 -9.0420 0.0000 O 0 0 0 0 0 0 0 0 0 7.5430 -10.2830 0.0000 O 0 0 0 0 0 0 0 0 0 6.6974 -7.8211 0.0000 N 0 0 3 0 0 0 0 0 0 6.2403 -7.1065 0.0000 C 0 0 1 0 0 0 0 0 0 5.4193 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 5.3692 -8.1672 0.0000 C 0 0 0 0 0 0 0 0 0 6.1590 -8.4767 0.0000 C 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 20 22 1 0 0 0 5 1 1 0 0 0 10 23 1 6 0 0 4 3 1 0 0 0 4 5 2 0 0 0 11 12 1 0 0 0 12 13 1 6 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 24 25 1 0 0 0 12 14 1 0 0 0 25 29 1 6 0 0 14 15 2 0 0 0 29 30 1 0 0 0 14 40 1 0 0 0 24 31 1 0 0 0 5 6 1 0 0 0 31 32 2 0 0 0 28 22 1 0 0 0 41 31 1 0 0 0 11 16 1 0 0 0 29 33 1 0 0 0 6 7 2 0 0 0 22 34 1 1 0 0 16 17 2 0 0 0 34 35 1 0 0 0 16 10 1 0 0 0 35 36 1 0 0 0 7 8 1 0 0 0 35 37 1 0 0 0 13 18 1 0 0 0 18 38 1 0 0 0 8 9 2 0 0 0 18 39 2 0 0 0 10 19 1 0 0 0 9 4 1 0 0 0 19 20 1 0 0 0 1 2 2 0 0 0 20 21 2 0 0 0 40 41 1 0 0 0 41 42 1 1 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 40 1 0 0 0 23 1 1 0 0 0 M END > CHEBI:2965 > BQ 123 > 2 > Cyclo[D-trp-D-asp-L-pro-D-val-L-leu]; BQ 123 > C31H42N6O7 > 610.702 > 610.31150 > 0 > CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C > InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1 > VYCMAAOURFJIHD-PJNXIOHISA-N > 136553-81-6 > C11587 $$$$