Mrv1909 12281918082D 76 80 0 0 0 0 999 V2000 -8.2753 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9898 1.9397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 -1.9517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2752 0.7022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -1.7728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5608 1.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 -2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8462 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -3.0103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -2.1083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3781 -3.3458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4643 -4.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2713 -4.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6838 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 -3.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 -3.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -1.7728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9962 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8031 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2156 -1.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.7728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -0.9478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -2.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -0.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 -0.5353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0913 -0.5353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3375 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -1.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -0.9478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2347 -0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 0.2896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 -0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.6252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1877 1.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 0.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 0.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 0.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 0.2127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8464 0.2127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4174 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 1.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -2.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 -1.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2753 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4173 4.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9898 0.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 3.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 0.6252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8463 4.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 2.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5608 1.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8463 1.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2753 -0.6122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 4 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 1 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 12 2 1 0 0 0 0 13 14 1 0 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 15 12 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 12 1 0 0 0 0 19 13 2 0 0 0 0 20 21 2 0 0 0 0 22 20 1 0 0 0 0 22 23 1 0 0 0 0 22 14 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 14 1 0 0 0 0 26 20 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 28 1 1 0 0 0 35 31 2 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 33 1 6 0 0 0 37 39 1 0 0 0 0 40 36 1 0 0 0 0 34 41 1 0 0 0 0 41 42 1 0 0 0 0 43 42 2 0 0 0 0 44 41 2 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 46 45 2 0 0 0 0 47 48 2 0 0 0 0 49 47 1 0 0 0 0 49 50 1 0 0 0 0 49 40 1 1 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 40 1 0 0 0 0 53 47 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 55 57 1 0 0 0 0 55 53 1 6 0 0 0 58 54 2 0 0 0 0 57 59 1 0 0 0 0 61 60 1 0 0 0 0 62 60 2 0 0 0 0 63 61 2 0 0 0 0 64 62 1 0 0 0 0 59 63 1 0 0 0 0 59 64 2 0 0 0 0 65 67 2 0 0 0 0 65 69 1 0 0 0 0 65 71 1 0 0 0 0 66 70 1 0 0 0 0 66 68 1 0 0 0 0 69 72 1 0 0 0 0 70 73 1 0 0 0 0 70 56 1 1 0 0 0 72 74 1 0 0 0 0 73 74 1 0 0 0 0 75 66 2 0 0 0 0 39 76 1 0 0 0 0 M END > DB12126 > drugbank > N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O > InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 > QXZGBUJJYSLZLT-FDISYFBBSA-N > C50H73N15O11 > 1060.2085 > 1059.561398253 > 18 > 149 > 1.8535658980922824 > 111.37674899948297 > 0 > 14 > 0 > 0 > (2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid > -6.443751172384722 > 1 > 2 > 5 > 2 > 11.496373009239035 > 3.3942518125451326 > 12.44318573251283 > 413.7799999999999 > 295.08320000000003 > 27 > 0 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > 0 > DB12126 > investigational > Bradykinin > L-bradykinin $$$$