Marvin 10151209512D 65 69 0 0 0 0 999 V2000 -3.6312 -22.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8029 -22.9097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1916 -22.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -21.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -21.3806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8122 -23.7331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -21.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -21.2980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0793 -21.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -22.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -24.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -24.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3920 -25.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 -22.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -22.7516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9687 -22.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -23.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -23.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -24.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -24.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5192 -24.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -24.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -25.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -25.5139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0944 -26.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -26.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -26.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 -22.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -22.9476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -23.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 -24.1627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -24.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -22.8353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 -20.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -20.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -20.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -19.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -20.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -22.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -21.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -25.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -25.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -26.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 -24.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -26.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -25.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -19.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -18.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -19.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 -20.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 -20.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -19.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -18.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 -18.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -19.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 -19.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -21.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -21.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -20.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -20.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -21.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -25.9017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 -24.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -25.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -24.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19 32 2 0 0 0 0 17 15 1 0 0 0 0 14 33 2 0 0 0 0 15 16 1 0 0 0 0 8 34 1 1 0 0 0 17 18 2 0 0 0 0 34 35 1 0 0 0 0 7 4 1 0 0 0 0 5 36 1 1 0 0 0 2 1 1 6 0 0 0 36 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 7 8 1 0 0 0 0 15 39 1 1 0 0 0 8 9 1 0 0 0 0 39 40 1 0 0 0 0 17 21 1 0 0 0 0 20 41 1 1 0 0 0 19 20 1 0 0 0 0 41 42 1 0 0 0 0 20 21 1 0 0 0 0 42 43 1 0 0 0 0 9 10 1 0 0 0 0 42 44 1 0 0 0 0 22 24 1 0 0 0 0 13 45 1 0 0 0 0 23 24 1 0 0 0 0 12 46 1 1 0 0 0 5 14 1 0 0 0 0 35 47 2 0 0 0 0 2 3 1 1 0 0 0 47 48 1 0 0 0 0 10 2 1 0 0 0 0 48 49 2 0 0 0 0 11 12 1 0 0 0 0 49 50 1 0 0 0 0 12 13 1 0 0 0 0 50 51 2 0 0 0 0 51 35 1 0 0 0 0 24 25 1 0 0 0 0 37 52 2 0 0 0 0 25 26 1 0 0 0 0 52 53 1 0 0 0 0 26 27 1 0 0 0 0 53 54 2 0 0 0 0 27 23 1 0 0 0 0 54 55 1 0 0 0 0 23 19 1 0 0 0 0 55 56 2 0 0 0 0 56 37 1 0 0 0 0 13 22 1 0 0 0 0 40 57 2 0 0 0 0 7 28 2 0 0 0 0 57 58 1 0 0 0 0 2 6 1 0 0 0 0 58 59 2 0 0 0 0 10 29 2 0 0 0 0 59 60 1 0 0 0 0 6 11 1 0 0 0 0 60 61 2 0 0 0 0 61 40 1 0 0 0 0 11 30 2 0 0 0 0 24 62 1 6 0 0 0 46 63 1 0 0 0 0 22 31 2 0 0 0 0 63 64 1 0 0 0 0 14 16 1 0 0 0 0 63 65 1 0 0 0 0 M END > CHEBI:66456 > scytalidamide A > A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. > 3 > (3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)hexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptone > cyclo(2-methyl-D-alanyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-phenylalanyl-L-leucyl-L-prolyl-N-methyl-L-leucyl) > C50H67N7O7 > 878.10970 > 877.51020 > 0 > [H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O > InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1 > SQMTYAXLBXITMO-UJKKYYSESA-N > 9685899 > 14604342; 14604343 $$$$