444725 -OEChem-01032016483D 57 59 0 1 0 0 0 0 0999 V2000 -5.2025 3.8667 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 4.7100 -0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 2.1945 2.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4216 1.9323 -1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -2.1390 -1.5144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 2.1616 -2.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 -3.4558 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 -2.7561 1.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 1.5824 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 -4.0830 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 -4.0662 -0.4731 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 -5.9621 0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 2.3576 0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9467 1.3107 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 2.2532 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -0.1050 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.4173 0.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5006 -0.7272 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 1.9725 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 2.4393 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 3.7671 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 -0.8024 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8463 -0.0010 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -2.0530 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 2.0642 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -2.7601 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 1.8780 1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 2.3448 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -2.1265 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 1.9651 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -1.1230 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -2.7530 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 1.8620 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -4.6625 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -2.5033 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 2.1756 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 1.4388 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 1.5043 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 2.1226 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.1924 -1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 1.8232 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 2.6679 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5934 -0.3238 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -0.2187 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 -0.0346 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 1.6536 2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 2.5277 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -2.6570 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 1.3272 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -0.9485 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -1.1307 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -4.5928 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4767 4.7721 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8215 2.2358 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 -6.4171 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -6.5049 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -4.3501 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 53 1 0 0 0 0 2 21 2 0 0 0 0 3 30 2 0 0 0 0 4 33 1 0 0 0 0 4 54 1 0 0 0 0 5 32 2 0 0 0 0 6 33 2 0 0 0 0 7 35 1 0 0 0 0 7 57 1 0 0 0 0 8 35 2 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 49 1 0 0 0 0 10 26 1 0 0 0 0 10 34 1 0 0 0 0 10 52 1 0 0 0 0 11 32 1 0 0 0 0 11 34 2 0 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 22 29 2 0 0 0 0 22 43 1 0 0 0 0 23 31 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 31 35 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > DB02540 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DAOQLLQRJAXMGY-YOEHRIQHSA-N/SDF?record_type=3d > [H]N([H])C1=NC(=O)C2=C(C=CC(C[C@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H] > InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17-/m0/s1 > DAOQLLQRJAXMGY-YOEHRIQHSA-N > C23H22N4O8 > 482.4428 > 482.1437637 > 11 > 57 > -2.998472752232621 > 45.6984616937047 > 0 > 6 > 0 > 0 > (2S)-2-({4-[(1S)-2-(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid > 0.773565700195207 > 1 > -3 > 3 > -3 > 3.7636669704682078 > 3.3663245848940204 > 2.9096716080219958 > 208.48 > 121.67739999999998 > 10 > 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 $$$$