445114 -OEChem-11211922103D 71 73 0 1 0 0 0 0 0999 V2000 -1.8236 -0.9162 1.3131 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.1563 0.4870 -0.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 0.3764 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 3.5565 1.6393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 4.1723 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3967 0.9157 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.2531 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.9495 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.0142 -1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -3.6948 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -2.3031 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5975 -1.4304 -0.2416 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -2.0935 0.3035 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 1.5879 0.8771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 2.6829 1.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7070 2.8584 -0.4324 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0586 1.2354 1.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7810 1.8104 -1.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1233 0.2651 0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8291 1.8506 -2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 -2.4942 -0.4886 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0366 -3.3178 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 -4.0971 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -1.7871 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -1.5249 0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7592 -4.8534 -2.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -5.0791 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 -0.2352 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 0.6577 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 1.6888 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5262 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 2.2563 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 0.6199 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 2.1954 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 3.3093 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 3.2485 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 3.7953 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 2.9799 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7227 2.7810 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 1.1199 2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 1.9902 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 -0.7599 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 1.0795 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 2.8238 -2.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 1.6386 -2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -3.1506 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -2.6573 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -4.0202 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -3.3921 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -0.7322 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 3.4191 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 4.2414 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5801 0.0092 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -1.3245 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -2.7248 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -5.5976 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -5.3720 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -4.1619 -3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -4.5619 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1135 -5.7290 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -5.7205 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 0.3378 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -0.4735 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 0.0365 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 0.0016 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 1.7856 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 1.7802 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 3.7357 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 3.6430 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 4.6127 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -4.3087 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 51 1 0 0 0 0 5 16 1 0 0 0 0 5 52 1 0 0 0 0 6 17 1 0 0 0 0 6 53 1 0 0 0 0 7 64 1 0 0 0 0 9 24 2 0 0 0 0 10 31 1 0 0 0 0 10 71 1 0 0 0 0 11 31 2 0 0 0 0 12 21 1 0 0 0 0 12 50 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 55 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 66 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 25 54 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 32 35 2 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > DB02557 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZPHBZEQOLSRPAK-XLCYBJAPSA-N/SDF?record_type=3d > CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O > InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1 > ZPHBZEQOLSRPAK-XLCYBJAPSA-N > C23H34N3O10P > 543.5039 > 543.198180835 > 9 > 71 > 53.03084732030686 > 0 > 8 > 0 > 0 > (2S)-2-[(2S)-2-{[hydroxy({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]amino}-4-methylpentanamido]-3-(1H-indol-3-yl)propanoic acid > -0.04 > 0.15903190633333367 > -2.81 > 1 > 3 > -2 > 3.994987784822356 > 2.484790107649144 > -3.6122134906304457 > 210.66999999999996 > 128.9397 > 11 > 0 > 8.39e-01 g/l > udp-6-sulfoquinovose > 0 $$$$