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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2968: Gatifloxacin
5379 -OEChem-09292102453D 49 52 0 1 0 0 0 0 0999 V2000 1.8058 -3.0140 0.0840 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 1.6316 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -2.5927 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -1.4815 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9449 0.3473 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 1.2219 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 -0.4561 -0.1882 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6306 -0.2029 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 2.6496 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 3.6680 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 3.2922 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 0.1630 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 0.9336 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 0.3833 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.1678 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -0.6825 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5136 -0.2155 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 0.5181 0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5738 -1.0669 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -0.3159 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -0.2880 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.4496 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -2.2347 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -1.9874 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6509 0.6544 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 -0.4104 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 2.1029 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 2.9588 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 3.3490 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 4.6420 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 4.0567 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 2.7722 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 1.8124 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -1.1757 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 0.3950 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 1.5274 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 -1.0405 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 -2.1185 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -0.8432 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.6847 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -1.1376 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -3.2602 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 1.2139 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -0.3239 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 1.1938 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 1.8306 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.6873 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 3.1914 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4711 -1.5972 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 49 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 21 2 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5379 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.19 10 -0.2 11 -0.2 12 0.1 13 -0.05 14 0.08 15 0.09 16 0.1 17 0.37 18 0.27 19 0.37 2 -0.36 20 0.27 21 0.03 22 0.47 23 -0.15 24 0.19 26 0.71 27 0.28 28 0.1 29 0.1 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.15 4 -0.65 41 0.36 42 0.15 49 0.5 5 -0.57 6 -0.37 7 -0.84 8 -0.9 9 0.07 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 1 8 donor 3 4 5 26 anion 6 12 14 15 16 23 24 rings 6 6 12 13 15 21 22 rings 6 7 8 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000150300000001 > <PUBCHEM_MMFF94_ENERGY> 105.1442 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.986 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18267572516814259355 10319926 262 18197196089641541810 10498660 4 18338515231683609788 10670039 82 18263658290253577188 10906281 52 18261692405901050649 10967382 1 18410014351477382263 1100329 8 18336829822202874243 11595378 159 18188755185681713608 11646440 116 18340779216646393003 12236239 1 17385723599680984238 12516196 113 18342455963425875391 12553582 1 18411132550418328871 12596602 18 17313384565205224728 12788726 201 18334858277515924009 12838862 33 18337934745863983125 13140716 1 18264488575386615667 13402501 40 18272643580553333920 13782708 43 17846222099124584326 13862211 1 18408882958049145519 140371 6 18337123310134332231 14081887 123 18340480076226671912 14178342 30 18263923237827159352 14787075 74 18187368757047980179 14790565 3 18337964475084676901 14955137 171 18339089305739575395 15131766 46 15481804935839564720 15196674 1 18337392613221471607 1601671 61 18334296465565656174 16945 1 18336835199438462967 17349148 13 17967820439940183860 20510252 161 18270961241372886552 21033648 29 17703778206912968688 21267235 1 18336840770480907959 21792934 111 18265043648812939539 22122407 14 15719694090245208812 22182313 1 18338797801766309054 2297311 6 18341343231477364380 2334 1 18120944068463633735 23402539 116 18342450478336329511 23557571 272 18272098158039635516 23559900 14 18341622576572724788 23569914 152 16832616186641229309 23569914 2 15980559696203198400 23845131 108 17621050759294017377 24771293 8 18129935809814987857 283562 15 18339083679400911449 3004659 81 18186808018881338948 335352 9 18409450306766009399 34934 24 18411130329973283055 350125 39 18335424581723336741 3680242 22 18260831475137352426 392239 28 18342452668632468304 469060 322 18336560334337852377 5104073 3 18190469453158390011 5486654 2 18410013242837795271 59755656 215 18410855434495807199 6004065 56 18128525149950924263 7495541 125 17023190482349840227 > <PUBCHEM_SHAPE_MULTIPOLES> 509.95 11.31 3.31 1.17 2.38 1.97 0.03 -2.19 1.98 -2.23 0.3 1.82 0.33 0.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1106.081 > <PUBCHEM_SHAPE_VOLUME> 278.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2968: Gatifloxacin