Marvin 10091216292D 89 98 0 0 0 0 999 V2000 14.2167 -12.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2324 -13.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9785 -13.8332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9396 -12.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6863 -12.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7120 -13.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6203 -13.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0432 -12.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4660 -12.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 -15.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -15.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0333 -15.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -15.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -15.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1708 -15.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5958 -15.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3083 -15.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0208 -15.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7333 -15.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4458 -15.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1583 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8708 -15.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5833 -15.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2958 -15.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0083 -15.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7208 -15.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.4333 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1458 -15.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8583 -15.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -14.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5714 -15.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2834 -15.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2828 -14.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5643 -13.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8553 -14.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -16.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 -16.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4583 -13.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -16.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8833 -14.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5958 -16.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0208 -16.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1583 -14.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8708 -16.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2958 -16.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4333 -14.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1458 -16.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5604 -13.0796 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.9963 -13.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9981 -15.5514 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -16.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -17.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -18.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0355 -17.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0324 -16.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8790 -16.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8787 -17.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5937 -18.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 -17.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3074 -16.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1540 -16.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1537 -17.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8687 -18.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5855 -17.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5824 -16.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1640 -18.0220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.0265 -18.0162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.4390 -18.0220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3015 -18.0162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.8698 -18.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5948 -18.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 -18.8482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8203 -12.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1165 -12.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 -13.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8710 -13.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5754 -13.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5462 -12.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2461 -12.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9743 -12.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0005 -13.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7279 -13.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4288 -13.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3954 -12.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6698 -12.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6391 -11.3644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0042 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23 45 2 0 0 0 0 10 11 1 0 0 0 0 24 46 1 6 0 0 0 22 23 1 0 0 0 0 26 47 2 0 0 0 0 29 48 2 0 0 0 0 23 24 1 0 0 0 0 30 49 2 0 0 0 0 11 12 1 0 0 0 0 36 50 1 0 0 0 0 24 25 1 0 0 0 0 35 51 1 0 0 0 0 2 3 2 0 0 0 0 34 52 1 0 0 0 0 25 26 1 0 0 0 0 38 53 2 0 0 0 0 12 13 1 0 0 0 0 53 54 1 0 0 0 0 26 27 1 0 0 0 0 54 55 2 0 0 0 0 3 6 1 0 0 0 0 55 56 1 0 0 0 0 27 28 1 0 0 0 0 56 57 2 0 0 0 0 57 38 1 0 0 0 0 13 14 1 0 0 0 0 43 58 2 0 0 0 0 28 29 1 0 0 0 0 58 59 1 0 0 0 0 1 2 1 1 0 0 0 59 60 2 0 0 0 0 29 30 1 0 0 0 0 60 61 1 0 0 0 0 14 15 1 0 0 0 0 61 62 2 0 0 0 0 62 43 1 0 0 0 0 30 31 1 0 0 0 0 46 63 2 0 0 0 0 5 4 1 0 0 0 0 63 64 1 0 0 0 0 11 32 2 0 0 0 0 64 65 2 0 0 0 0 15 16 1 0 0 0 0 65 66 1 0 0 0 0 31 33 2 0 0 0 0 66 67 2 0 0 0 0 67 46 1 0 0 0 0 7 8 2 0 0 0 0 59 68 1 0 0 0 0 33 34 1 0 0 0 0 61 69 1 0 0 0 0 16 17 1 0 0 0 0 64 70 1 0 0 0 0 34 35 2 0 0 0 0 66 71 1 0 0 0 0 8 9 1 0 0 0 0 65 72 1 0 0 0 0 35 36 1 0 0 0 0 60 73 1 0 0 0 0 17 18 1 0 0 0 0 55 74 1 0 0 0 0 36 37 2 0 0 0 0 37 31 1 0 0 0 0 75 76 2 0 0 0 0 9 5 1 0 0 0 0 76 77 1 0 0 0 0 12 38 1 6 0 0 0 77 78 2 0 0 0 0 18 19 1 0 0 0 0 78 79 1 0 0 0 0 14 39 2 0 0 0 0 79 80 2 0 0 0 0 80 75 1 0 0 0 0 6 7 1 0 0 0 0 80 81 1 0 0 0 0 15 40 1 6 0 0 0 81 82 1 0 0 0 0 19 20 1 0 0 0 0 82 83 2 0 0 0 0 16 41 1 0 0 0 0 83 84 1 0 0 0 0 1 4 2 0 0 0 0 84 85 2 0 0 0 0 17 42 2 0 0 0 0 85 86 1 0 0 0 0 20 21 1 0 0 0 0 86 87 2 0 0 0 0 87 82 1 0 0 0 0 21 84 1 1 0 0 0 77 40 1 0 0 0 0 18 43 1 6 0 0 0 87 88 1 0 0 0 0 5 6 2 0 0 0 0 20 44 2 0 0 0 0 86 1 1 0 0 0 0 21 22 1 0 0 0 0 27 89 1 1 0 0 0 7 89 1 0 0 0 0 M END > CHEBI:66093 > isocomplestatin > A heterodetic cyclic peptide which is a atropisomer of complestatin. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. > 3 > (2R)-({[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-{[(3,5-dichloro-4-hydroxyphenyl)(oxo)acetyl]amino}-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentaazahexacyclo[29.2.2.1(3,7).1(8,12).0(5,23).0(11,15)]heptatriaconta-1(33),3(37),4,6,8(36),9,11,14,31,34-decaen-29-yl]carbonyl}amino)(4-hydroxyphenyl)acetic acid > C61H45Cl6N7O15 > 1328.76600 > 1325.11048 > 0 > CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c[nH]c6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 > InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1 > JJGZGELTZPACID-OTLJHNKQSA-N > 7913183 > 11473415; 15898781 $$$$