Mrv1909 12072200152D 79 83 0 0 1 0 999 V2000 13.7896 -15.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0751 -14.6932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0751 -13.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3606 -13.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3606 -12.6307 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6462 -12.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 -12.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9317 -13.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2172 -12.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2172 -11.3932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5027 -12.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 -12.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -12.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 -12.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -10.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0738 -10.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0751 -12.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0751 -11.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7896 -12.6307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5040 -12.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5040 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2185 -10.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2185 -10.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9330 -9.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6475 -10.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6475 -10.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9330 -11.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2185 -12.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9330 -12.2182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2185 -13.4557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5511 -13.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8060 -14.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6310 -14.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8860 -13.9406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6706 -13.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8421 -12.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2837 -14.2377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.0683 -13.9828 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6814 -14.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4660 -14.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6375 -13.4729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.0791 -14.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2398 -13.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6267 -12.6238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0244 -12.9209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1960 -12.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5829 -11.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9806 -11.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5937 -12.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1521 -11.0520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.6001 -10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0126 -9.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8196 -9.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9058 -10.7164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6203 -11.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6203 -11.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3347 -10.7164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0492 -11.1289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7637 -10.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4781 -11.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1926 -10.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9071 -11.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9071 -11.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6216 -12.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1926 -12.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4781 -11.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0492 -11.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7637 -12.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3347 -12.3664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3347 -13.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.6203 -13.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6203 -14.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3347 -14.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9058 -14.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0492 -13.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0492 -14.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7637 -13.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 22 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 36 32 1 0 0 0 0 36 37 1 6 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 40 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 47 1 0 0 0 0 48 49 1 1 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 0 0 0 0 56 52 1 0 0 0 0 56 57 1 1 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 2 0 0 0 0 62 68 1 0 0 0 0 60 69 1 0 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 72 71 1 6 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 72 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 2 0 0 0 0 M END > DB17352 > drugbank > CSCC[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(O)=O > InChI=1S/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/t32-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 > IBNSYSWDJJQKSY-PJYANRIDSA-N > C55H74N10O13S > 1115.31 > 1114.515753657 > 14 > 153 > 1.003125826988763 > 115.8077233148673 > 0 > 11 > 0 > 0 > (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid > -0.40 > -1.774040829482871 > -4.95 > 1 > 0 > 5 > 0 > 9.212539833501678 > 3.4653093923220246 > 7.719846178548602 > 362.09 > 290.69340000000005 > 28 > 0 > 1.26e-02 g/l > (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-4-methylpentanoic acid > 0 > DB17352 > investigational > WT-1 A1 > L-leucine, l-tyrosyl-l-methionyl-l-phenylalanyl-l-prolyl-l-asparaginyl-l-alanyl-l-prolyl-l-tyrosyl-; Tyr-met-phe-pro-asn-ala-pro-tyr-leu $$$$