Ketcher 04092415172D 1 1.00000 0.00000 0 85 85 0 0 0 999 V2000 20.7759 -10.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9483 -11.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6036 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7759 -9.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1207 -10.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9483 -12.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4311 -10.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.6036 -12.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6036 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9483 -9.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2931 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1207 -9.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2588 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6036 -8.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4311 -9.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4656 -10.8446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0863 -10.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2588 -12.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7759 -7.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4656 -9.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 -11.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0863 -9.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4311 -12.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7759 -7.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8104 -10.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6380 -12.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 -12.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7415 -10.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9483 -6.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9828 -11.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8104 -9.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7415 -12.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0055 -14.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0250 -11.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9828 -9.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0783 -14.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5692 -12.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1780 -14.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9215 -14.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9828 -8.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1552 -9.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7642 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9083 -14.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1780 -15.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3503 -14.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9367 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5919 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0055 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3503 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5227 -14.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1090 -15.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9367 -17.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4194 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8332 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0055 -17.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6951 -14.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0252 -15.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2815 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2471 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4194 -14.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6607 -16.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8332 -14.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4538 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3000 -17.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4884 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6263 -16.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4538 -14.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4166 -18.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1416 -18.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3158 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4884 -14.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7986 -15.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6263 -17.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1434 -15.7921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3158 -17.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9710 -16.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9710 -17.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2930 -12.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4650 -12.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1211 -12.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7986 -14.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9706 -14.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9706 -13.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1425 -14.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 4 10 1 6 0 0 5 11 1 0 0 0 5 12 2 0 0 0 7 13 1 0 0 0 9 14 1 0 0 0 9 15 1 1 0 0 11 16 1 0 0 0 13 17 1 0 0 0 13 18 1 6 0 0 14 19 1 0 0 0 16 20 1 0 0 0 16 21 1 0 0 0 17 22 1 0 0 0 17 23 2 0 0 0 18 24 1 0 0 0 19 25 2 0 0 0 20 26 1 0 0 0 20 27 2 0 0 0 22 28 1 0 0 0 22 29 1 0 0 0 25 30 1 0 0 0 26 31 1 0 0 0 26 32 1 1 0 0 28 33 1 0 0 0 31 35 1 0 0 0 32 36 1 0 0 0 33 38 2 0 0 0 34 39 1 0 0 0 34 40 2 0 0 0 36 41 1 0 0 0 36 42 1 0 0 0 37 43 1 0 0 0 37 44 1 0 0 0 39 45 1 0 0 0 39 46 1 1 0 0 43 47 1 0 0 0 43 48 1 1 0 0 45 49 1 0 0 0 45 50 1 0 0 0 46 51 1 0 0 0 47 52 1 0 0 0 47 53 2 0 0 0 48 54 1 0 0 0 49 55 1 0 0 0 49 56 2 0 0 0 51 57 1 0 0 0 51 58 1 0 0 0 52 59 1 0 0 0 54 60 1 0 0 0 54 61 1 0 0 0 55 62 1 0 0 0 55 63 1 1 0 0 59 64 1 0 0 0 59 65 1 1 0 0 62 66 1 0 0 0 64 67 1 0 0 0 64 68 2 0 0 0 65 69 1 0 0 0 65 70 1 0 0 0 66 71 1 0 0 0 66 72 2 0 0 0 67 73 1 0 0 0 67 74 1 0 0 0 71 75 1 0 0 0 71 76 1 1 0 0 73 77 1 0 0 0 77 78 2 0 0 0 75 77 1 0 0 0 11 79 1 6 0 0 79 80 1 0 0 0 79 81 1 0 0 0 73 82 1 6 0 0 82 83 1 0 0 0 83 84 1 0 0 0 83 85 1 0 0 0 34 31 1 0 0 0 33 37 1 0 0 0 M END > CHEBI:4031 > cyclosporin A > A cyclic nonribosomal peptide of eleven amino acids; an immunosuppressant drug widely used in post-allogeneic organ transplant to reduce the activity of the patient's immune system, and therefore the risk of organ rejection. Also causes reversible inhibition of immunocompetent lymphocytes in the G0- and G1-phase of the cell cycle. > 3 > CHEBI:91802; CHEBI:63586 > Cyclosporine; Cyclosporine; cyclosporin A; Cyclosporin A; Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-((3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl)-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methylleucyl); Ciclosporin; Antibiotic S 7481F1; 30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone; 1,11-cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(E)-(2S,3R,4R)-2-amino-3-hydroxy-N,4-dimethyloct-6-enoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucine]; (R-[R*,R*-(E)])-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-alpha-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl) > 30-ethyl-33-[(4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone > ciclosporinum; ciclosporine; ciclosporina; ciclosporin > Sandimmune; Neoral; Gengraf > C62H111N11O12 > 1202.635 > 1201.84137 > 0 > CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C > InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 > PMATZTZNYRCHOR-CGLBZJNRSA-N > 3647785 > 59865-13-3 > 3647785 > 59865-13-3 > DB00091 > C05086 > D00184 > C00001517 > LSM-1703 > LMPK14000003 > CPD-20532 > Ciclosporin > 11058832; 11069928; 11079273; 11080188; 11238591; 11256490; 11278005; 11315347; 11370709; 11406057; 11426833; 11442023; 11481617; 11493684; 11529914; 11557554; 11564166; 11676831; 11870366; 12021257; 12050171; 12603598; 12761440; 12929192; 12950728; 14521916; 14621732; 14638917; 14672695; 14682659; 14743390; 15030555; 15175101; 15210365; 15306697; 15383526; 15541012; 15613074; 15626898; 15657176; 1566062; 15711594; 15811524; 15962181; 16372476; 16404634; 16724420; 16801218; 16898534; 17032751; 17083576; 17117422; 17192032; 17220244; 17229932; 17265451; 17446460; 17603747; 18076075; 18171316; 18191430; 18217899; 18259730; 18299432; 18359899; 18583716; 18597363; 18790203; 18818682; 18931077; 18975184; 19282398; 19589783; 21752960; 23620378; 24134630; 31144214; 34561200; 34561814 $$$$