Mrv1909 01032021512D 74 73 0 0 0 0 999 V2000 0.0000 0.9033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7283 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -1.9841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 3.3783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -4.4591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.1408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -0.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.9658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7170 -0.3341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7170 2.9658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 4.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5736 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8591 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.3341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7144 2.9658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2880 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0025 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.2216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 3.3783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8578 -0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 3.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1446 -1.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -0.4908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1600 -0.5898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7170 0.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7170 2.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1600 3.2216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.2976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5863 -3.0648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 4.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 4.4591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 40 1 0 0 0 0 3 47 2 0 0 0 0 4 48 2 0 0 0 0 5 49 2 0 0 0 0 6 50 2 0 0 0 0 7 55 2 0 0 0 0 8 56 2 0 0 0 0 9 57 1 0 0 0 0 10 58 1 0 0 0 0 11 57 2 0 0 0 0 12 58 2 0 0 0 0 13 27 1 0 0 0 0 13 29 1 0 0 0 0 13 59 1 0 0 0 0 14 28 1 0 0 0 0 14 30 1 0 0 0 0 14 60 1 0 0 0 0 33 15 1 6 0 0 0 15 49 1 0 0 0 0 15 61 1 0 0 0 0 34 16 1 6 0 0 0 16 50 1 0 0 0 0 16 62 1 0 0 0 0 17 37 1 0 0 0 0 17 55 1 0 0 0 0 17 63 1 0 0 0 0 18 38 1 0 0 0 0 18 56 1 0 0 0 0 18 64 1 0 0 0 0 19 47 1 0 0 0 0 19 53 1 0 0 0 0 19 65 1 0 0 0 0 20 48 1 0 0 0 0 20 54 1 0 0 0 0 20 66 1 0 0 0 0 21 45 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 46 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 51 23 1 1 0 0 0 23 71 1 0 0 0 0 23 72 1 0 0 0 0 52 24 1 6 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 33 47 1 0 0 0 0 34 40 1 0 0 0 0 34 48 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 41 43 1 0 0 0 0 41 49 1 0 0 0 0 42 44 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 M END > DB02553 > drugbank > [H]N([H])CCCCN([H])CCCN([H])C(=O)CN([H])C(=O)[C@H](CSSC[C@H](N([H])C(=O)CC[C@@H](N([H])[H])C(O)=O)C(=O)N([H])CC(=O)N([H])CCCN([H])CCCCN([H])[H])N([H])C(=O)CC[C@@H](N([H])[H])C(O)=O > InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24-,25+,26+/m1/s1 > HCMZDPYSWPSKSP-XPGKHFPBSA-N > C34H66N12O10S2 > 867.092 > 866.446627772 > 16 > 124 > 3.9815704997808017 > 94.37030091135486 > 0 > 14 > 0 > 0 > (2R)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]disulfanyl}-1-{[({3-[(4-aminobutyl)amino]propyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid > -12.969709723664778 > 0 > 4 > 0 > 4 > 2.0469168919241114 > 1.4448569288960846 > 10.98535776921316 > 377.33999999999986 > 220.19140000000004 > 37 > 0 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 > DB02553 > EXPT03119 > experimental > Glutathionylspermidine disulfide $$$$