data_3TO # _chem_comp.id 3TO _chem_comp.name "3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-20 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 321.416 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3KN0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 3TO C1 C1 C 0 1 Y N N 21.134 32.224 59.611 6.824 -0.214 0.839 C1 3TO 1 3TO N1 N1 N 0 1 Y N N 20.353 34.336 60.444 5.807 -2.124 -0.076 N1 3TO 2 3TO O1 O1 O 0 1 Y N N 13.288 34.607 56.831 -5.519 -1.933 0.272 O1 3TO 3 3TO C2 C2 C 0 1 Y N N 20.409 32.989 60.556 6.840 -1.557 0.519 C2 3TO 4 3TO N2 N2 N 0 1 N N N 20.891 36.371 59.366 3.656 -2.070 -1.015 N2 3TO 5 3TO C3 C3 C 0 1 Y N N 20.987 35.043 59.419 4.721 -1.433 -0.389 C3 3TO 6 3TO N3 N3 N 0 1 N N N 16.301 34.157 55.331 -3.101 0.150 -0.542 N3 3TO 7 3TO C4 C4 C 0 1 Y N N 21.731 34.316 58.441 4.632 -0.078 -0.085 C4 3TO 8 3TO C5 C5 C 0 1 Y N N 21.793 32.901 58.556 5.702 0.544 0.534 C5 3TO 9 3TO C6 C6 C 0 1 N N N 22.453 35.012 57.291 3.390 0.702 -0.431 C6 3TO 10 3TO C7 C7 C 0 1 N N N 21.470 35.633 56.247 2.357 0.538 0.686 C7 3TO 11 3TO C8 C8 C 0 1 Y N N 20.703 34.580 55.453 1.115 1.318 0.340 C8 3TO 12 3TO C9 C9 C 0 1 Y N N 19.329 34.798 55.161 0.097 0.715 -0.375 C9 3TO 13 3TO C10 C10 C 0 1 Y N N 18.590 33.827 54.426 -1.042 1.431 -0.693 C10 3TO 14 3TO C11 C11 C 0 1 Y N N 19.228 32.634 53.981 -1.163 2.750 -0.295 C11 3TO 15 3TO C12 C12 C 0 1 Y N N 20.604 32.413 54.272 -0.145 3.352 0.420 C12 3TO 16 3TO C13 C13 C 0 1 Y N N 21.343 33.384 55.006 0.992 2.635 0.742 C13 3TO 17 3TO C14 C14 C 0 1 N N N 17.127 34.060 54.115 -2.152 0.774 -1.473 C14 3TO 18 3TO C15 C15 C 0 1 Y N N 14.292 35.268 56.193 -5.357 -0.700 -0.237 C15 3TO 19 3TO C16 C16 C 0 1 N N N 14.983 34.707 54.970 -4.313 -0.293 -1.244 C16 3TO 20 3TO C17 C17 C 0 1 Y N N 14.582 36.442 56.767 -6.285 0.109 0.305 C17 3TO 21 3TO C18 C18 C 0 1 Y N N 13.683 36.560 57.888 -7.051 -0.683 1.192 C18 3TO 22 3TO C19 C19 C 0 1 Y N N 12.945 35.444 57.869 -6.545 -1.928 1.139 C19 3TO 23 3TO C20 C20 C 0 1 N N N 16.143 32.831 55.958 -2.474 -0.965 0.180 C20 3TO 24 3TO H1 H1 H 0 1 N N N 21.183 31.148 59.693 7.674 0.240 1.326 H1 3TO 25 3TO H2 H2 H 0 1 N N N 19.899 32.495 61.370 7.709 -2.152 0.758 H2 3TO 26 3TO HN2 HN2 H 0 1 N N N 20.334 36.696 60.130 3.710 -3.016 -1.221 HN2 3TO 27 3TO HN2A HN2A H 0 0 N N N 21.804 36.774 59.425 2.859 -1.568 -1.246 HN2A 3TO 28 3TO H5 H5 H 0 1 N N N 22.352 32.333 57.827 5.664 1.596 0.774 H5 3TO 29 3TO H6 H6 H 0 1 N N N 23.072 35.820 57.708 3.642 1.757 -0.541 H6 3TO 30 3TO H6A H6A H 0 1 N N N 23.082 34.270 56.777 2.976 0.328 -1.367 H6A 3TO 31 3TO H7 H7 H 0 1 N N N 20.743 36.258 56.786 2.105 -0.517 0.795 H7 3TO 32 3TO H7A H7A H 0 1 N N N 22.054 36.241 55.541 2.772 0.912 1.622 H7A 3TO 33 3TO H9 H9 H 0 1 N N N 18.844 35.702 55.497 0.191 -0.315 -0.685 H9 3TO 34 3TO H11 H11 H 0 1 N N N 18.668 31.898 53.423 -2.053 3.309 -0.544 H11 3TO 35 3TO H12 H12 H 0 1 N N N 21.088 31.508 53.936 -0.240 4.383 0.730 H12 3TO 36 3TO H13 H13 H 0 1 N N N 22.387 33.216 55.225 1.787 3.105 1.301 H13 3TO 37 3TO H14 H14 H 0 1 N N N 16.760 33.217 53.511 -1.732 0.012 -2.130 H14 3TO 38 3TO H14A H14A H 0 0 N N N 17.035 35.002 53.555 -2.669 1.525 -2.070 H14A 3TO 39 3TO H16 H16 H 0 1 N N N 15.117 35.511 54.231 -4.697 0.523 -1.856 H16 3TO 40 3TO H16A H16A H 0 0 N N N 14.363 33.906 54.541 -4.073 -1.144 -1.882 H16A 3TO 41 3TO H17 H17 H 0 1 N N N 15.333 37.153 56.455 -6.419 1.161 0.102 H17 3TO 42 3TO H18 H18 H 0 1 N N N 13.619 37.376 58.593 -7.882 -0.351 1.796 H18 3TO 43 3TO H19 H19 H 0 1 N N N 12.168 35.225 58.587 -6.903 -2.779 1.699 H19 3TO 44 3TO H20 H20 H 0 1 N N N 15.524 32.924 56.863 -1.620 -0.596 0.748 H20 3TO 45 3TO H20A H20A H 0 0 N N N 15.655 32.146 55.249 -3.199 -1.410 0.862 H20A 3TO 46 3TO H20B H20B H 0 0 N N N 17.132 32.434 56.230 -2.138 -1.718 -0.534 H20B 3TO 47 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 3TO C5 C1 DOUB Y N 1 3TO C1 C2 SING Y N 2 3TO C1 H1 SING N N 3 3TO C3 N1 SING Y N 4 3TO N1 C2 DOUB Y N 5 3TO C15 O1 SING Y N 6 3TO O1 C19 SING Y N 7 3TO C2 H2 SING N N 8 3TO N2 C3 SING N N 9 3TO N2 HN2 SING N N 10 3TO N2 HN2A SING N N 11 3TO C4 C3 DOUB Y N 12 3TO C14 N3 SING N N 13 3TO C16 N3 SING N N 14 3TO N3 C20 SING N N 15 3TO C6 C4 SING N N 16 3TO C4 C5 SING Y N 17 3TO C5 H5 SING N N 18 3TO C7 C6 SING N N 19 3TO C6 H6 SING N N 20 3TO C6 H6A SING N N 21 3TO C8 C7 SING N N 22 3TO C7 H7 SING N N 23 3TO C7 H7A SING N N 24 3TO C13 C8 DOUB Y N 25 3TO C9 C8 SING Y N 26 3TO C10 C9 DOUB Y N 27 3TO C9 H9 SING N N 28 3TO C11 C10 SING Y N 29 3TO C14 C10 SING N N 30 3TO C11 C12 DOUB Y N 31 3TO C11 H11 SING N N 32 3TO C12 C13 SING Y N 33 3TO C12 H12 SING N N 34 3TO C13 H13 SING N N 35 3TO C14 H14 SING N N 36 3TO C14 H14A SING N N 37 3TO C16 C15 SING N N 38 3TO C15 C17 DOUB Y N 39 3TO C16 H16 SING N N 40 3TO C16 H16A SING N N 41 3TO C17 C18 SING Y N 42 3TO C17 H17 SING N N 43 3TO C19 C18 DOUB Y N 44 3TO C18 H18 SING N N 45 3TO C19 H19 SING N N 46 3TO C20 H20 SING N N 47 3TO C20 H20A SING N N 48 3TO C20 H20B SING N N 49 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 3TO SMILES_CANONICAL CACTVS 3.352 "CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2" 3TO SMILES CACTVS 3.352 "CN(Cc1occc1)Cc2cccc(CCc3cccnc3N)c2" 3TO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[N@@](Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3" 3TO SMILES "OpenEye OEToolkits" 1.7.0 "CN(Cc1cccc(c1)CCc2cccnc2N)Cc3ccco3" 3TO InChI InChI 1.03 "InChI=1S/C20H23N3O/c1-23(15-19-8-4-12-24-19)14-17-6-2-5-16(13-17)9-10-18-7-3-11-22-20(18)21/h2-8,11-13H,9-10,14-15H2,1H3,(H2,21,22)" 3TO InChIKey InChI 1.03 PGBSGPMEMSPFFE-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 3TO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-[2-[3-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]ethyl]pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3TO "Create component" 2009-11-20 RCSB 3TO "Modify aromatic_flag" 2011-06-04 RCSB 3TO "Modify descriptor" 2011-06-04 RCSB #