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Showing structure for T3D2729: Clotrimazole
2812 -OEChem-03112023263D 42 45 0 0 0 0 0 0 0999 V2000 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.0030 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 4.3787 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2812 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 15 0.04 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.69 40 0.15 41 0.15 42 0.15 5 -0.14 6 -0.14 7 -0.14 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 3 2 3 15 cation 5 2 3 14 15 16 rings 6 5 8 9 17 18 23 rings 6 6 10 12 19 21 24 rings 6 7 11 13 20 22 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00000AFC00000001 > <PUBCHEM_MMFF94_ENERGY> 138.3281 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 15327494933800213009 12082328 90 8179246101282221763 12592029 89 10303517417007518432 133893 2 10623956130895553887 14787075 74 13119416311146451556 14817 1 12933481017544566340 14863182 85 12509080211276818188 16945 1 13360170470673348165 17980427 26 13023323409862232877 19765921 60 11891921370830333275 20600515 1 12311329308262301389 20602899 9 17257046860529181052 22149856 69 15677642305667945455 25222932 49 15006052851645373471 376196 1 11425268239292675595 513532 50 8132574296897237187 57527452 28 16378072642184687697 81228 2 16477954971401907993 9981440 41 13728609060604177542 > <PUBCHEM_SHAPE_MULTIPOLES> 506.4 4.38 3.6 3.24 3.89 1.19 3.56 -1 -2.43 -4.2 -1.55 0.96 -0.13 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1139.277 > <PUBCHEM_SHAPE_VOLUME> 265.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2729: Clotrimazole