Mrv1909 01032020472D 63 67 0 0 0 0 999 V2000 -2.8875 -3.0705 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -2.8411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -4.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -4.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -2.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -2.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -3.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -3.8906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 0.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 2.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 4.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 4.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 2.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 2.5063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -2.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -1.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.2310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 0.8343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 3.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 1.2527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -0.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 0.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -0.4257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5468 -3.8297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2053 -4.1682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4575 -3.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7598 -3.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5799 -3.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 -1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 -2.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 0.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1018 3.7355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6824 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 2.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 -0.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5307 3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -0.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 4.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 3.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -0.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 0.2696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 3.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9596 -0.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5167 -0.9373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 26 3 1 6 0 0 0 27 4 1 6 0 0 0 5 30 1 0 0 0 0 9 35 2 0 0 0 0 10 37 2 0 0 0 0 11 49 2 0 0 0 0 12 54 1 0 0 0 0 13 54 2 0 0 0 0 14 56 1 0 0 0 0 15 55 2 0 0 0 0 16 56 2 0 0 0 0 28 17 1 1 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 32 2 0 0 0 0 18 33 1 0 0 0 0 19 35 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 44 21 1 6 0 0 0 21 49 1 0 0 0 0 21 60 1 0 0 0 0 22 40 2 0 0 0 0 22 50 1 0 0 0 0 23 52 1 0 0 0 0 23 57 1 0 0 0 0 23 61 1 0 0 0 0 24 55 1 0 0 0 0 24 57 2 0 0 0 0 25 57 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 48 1 0 0 0 0 41 45 1 0 0 0 0 42 46 2 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 43 49 1 0 0 0 0 44 47 1 0 0 0 0 44 54 1 0 0 0 0 47 51 1 0 0 0 0 48 53 2 0 0 0 0 50 52 2 0 0 0 0 50 55 1 0 0 0 0 51 56 1 0 0 0 0 52 53 1 0 0 0 0 M END > DB04057 > drugbank > [H]N([H])C(=O)C1=C(\C=C\C(=O)N(CC2=NC3=C(C=C2)N([H])C(=NC3=O)N([H])[H])C2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N(C=N1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O > InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1 > XRZABKCMPVBQFX-UGTLBTQMSA-N > C32H34N9O15P > 815.6374 > 815.191197975 > 19 > 91 > 2.0449420838797088 > 74.44535819031134 > 0 > 10 > 0 > 0 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H,4H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{4-carbamoyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-1H-imidazol-5-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > -3.8493195938039126 > 1 > -4 > 5 > -4 > 3.4327332332596954 > 1.164495749081059 > 2.9360051997671706 > 381.7399999999999 > 190.06379999999993 > 16 > 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 > DB04057 > EXPT02233 > experimental > N-[4-([(2-Amino-4-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2E)-3-[4-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-L-glutamic acid > beta-DADF, MSA, multisubstrate adduct inhibitor; β-DADF, MSA, multisubstrate adduct inhibitor $$$$