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Showing structure for T3D2818: Nortriptyline
4543 -OEChem-03112017233D 41 43 0 0 0 0 0 0 0999 V2000 4.5685 -1.6438 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.9950 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 1.3405 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -0.1934 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 1.8689 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.3940 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -0.8273 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 1.0201 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.3179 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.6570 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 3.2101 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -1.8896 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 1.5253 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.9888 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -1.7185 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 3.7023 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -1.9904 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3345 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 2.8613 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -2.5684 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.8074 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.8730 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 2.1008 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 0.4750 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.3753 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -0.1782 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 3.8824 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.3813 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 0.8925 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -1.0267 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.0037 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.0032 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -1.9819 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -2.0540 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 4.7432 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -3.1550 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 3.2468 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.6695 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -3.5960 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -2.2835 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -2.5369 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4543 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 15 19 20 12 17 13 5 3 8 4 16 2 14 10 6 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.27 18 -0.15 19 -0.15 2 0.14 20 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.36 4 -0.14 5 -0.14 6 -0.06 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 4 7 10 12 15 18 rings 6 5 8 11 13 16 19 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 000011BF00000001 > <PUBCHEM_MMFF94_ENERGY> 63.6734 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18267591195490295665 11680986 33 18189330354827868315 12788726 201 17978783506966382810 12839892 36 17330265585679568715 13027679 85 18338233761033553973 13533116 47 18197220463475821195 14790565 3 17688869731100029652 16945 1 16956154452569152905 17980427 23 17131564846927340929 17980427 26 17485360406665694872 1813 80 17917446310339869502 20028762 73 16395229979633636175 20600515 1 18264794106428029486 21339142 36 18339360747588195470 22182313 1 18263340620759423949 22907989 373 18122919637814678694 23175994 123 18341896268519958055 23419403 2 18340753918999089652 23557571 272 18196940968135980470 23558518 356 17114935600745561115 23559900 14 18189048854049809423 23566358 27 18125154098471103287 238078 22 18263929851986962158 2748010 2 17969203707399314023 283562 15 18264778653774183706 3729539 64 18049465900459991236 458136 41 17834968842084164225 4663303 62 18267015240438412771 57262259 84 18268155249471279750 59554788 248 17469009595029196661 6442390 28 16972244842883624411 7364860 26 18194401319239161289 81228 2 17982453698307392376 84936 31 18058161924199632406 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 7.01 4.17 1.44 3.77 2.78 -0.12 -9.43 -1.48 3.44 0.44 -0.11 0.62 2.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.036 > <PUBCHEM_SHAPE_VOLUME> 222.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2818: Nortriptyline