data_935 # _chem_comp.id 935 _chem_comp.name "(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 F3 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-04 _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 406.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 935 _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 3N3G _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 935 N1 N1 N 0 1 Y N N 5.936 0.925 1.874 5.506 0.277 -0.086 N1 935 1 935 C2 C2 C 0 1 Y N N 5.484 0.105 0.892 4.563 1.207 -0.074 C2 935 2 935 C3 C3 C 0 1 Y N N 6.353 -0.697 0.148 4.898 2.562 -0.122 C3 935 3 935 C4 C4 C 0 1 Y N N 7.719 -0.671 0.424 6.231 2.928 -0.182 C4 935 4 935 C5 C5 C 0 1 Y N N 8.192 0.156 1.433 7.194 1.930 -0.193 C5 935 5 935 C6 C6 C 0 1 Y N N 7.269 0.928 2.120 6.793 0.596 -0.144 C6 935 6 935 C7 C7 C 0 1 Y N N 4.023 0.131 0.669 3.137 0.805 -0.008 C7 935 7 935 C8 C8 C 0 1 Y N N 3.288 1.314 0.862 2.793 -0.545 0.039 C8 935 8 935 C9 C9 C 0 1 Y N N 1.894 1.372 0.665 1.467 -0.916 0.100 C9 935 9 935 C10 C10 C 0 1 Y N N 1.208 0.215 0.271 0.473 0.054 0.114 C10 935 10 935 C11 C11 C 0 1 Y N N 1.919 -0.970 0.076 0.813 1.400 0.066 C11 935 11 935 C12 C12 C 0 1 Y N N 3.306 -1.009 0.275 2.138 1.777 0.011 C12 935 12 935 O13 O13 O 0 1 N N N -0.140 0.353 0.099 -0.833 -0.314 0.173 O13 935 13 935 C14 C14 C 0 1 N N N -0.915 -0.822 -0.134 -1.803 0.736 0.184 C14 935 14 935 C15 C15 C 0 1 N N N -2.380 -0.391 -0.168 -3.207 0.132 0.253 C15 935 15 935 C16 C16 C 0 1 N N N -3.320 -1.584 -0.351 -4.245 1.255 0.264 C16 935 16 935 N17 N17 N 0 1 N N N -4.727 -1.182 -0.556 -5.593 0.675 0.330 N17 935 17 935 C18 C18 C 0 1 N N N 7.697 1.835 3.202 7.812 -0.475 -0.155 C18 935 18 935 N19 N19 N 0 1 N N N 8.930 1.966 3.578 7.448 -1.714 -0.109 N19 935 19 935 C20 C20 C 0 1 N N N 1.150 2.666 0.885 1.094 -2.375 0.152 C20 935 20 935 F21 F21 F 0 1 N N N 0.186 2.571 1.846 2.256 -3.154 0.127 F21 935 21 935 F22 F22 F 0 1 N N N 0.520 3.118 -0.236 0.385 -2.634 1.330 F22 935 22 935 F23 F23 F 0 1 N N N 1.955 3.693 1.285 0.296 -2.692 -0.952 F23 935 23 935 C24 C24 C 0 1 N N N -6.783 -0.115 0.413 -7.283 -0.725 -0.755 C24 935 24 935 N25 N25 N 0 1 N N N -7.614 -1.312 -0.019 -8.291 0.314 -0.504 N25 935 25 935 C26 C26 C 0 1 N N N -7.009 -1.962 -1.252 -7.979 1.062 0.722 C26 935 26 935 C27 C27 C 0 1 N N N -5.538 -2.340 -0.982 -6.602 1.715 0.581 C27 935 27 935 C28 C28 C 0 1 N N N -5.315 -0.537 0.635 -5.906 -0.072 -0.896 C28 935 28 935 C29 C29 C 0 1 N N N -9.055 -0.953 -0.219 -9.639 -0.266 -0.438 C29 935 29 935 H3 H3 H 0 1 N N N 5.969 -1.333 -0.636 4.124 3.316 -0.112 H3 935 30 935 H4 H4 H 0 1 N N N 8.402 -1.288 -0.141 6.515 3.969 -0.221 H4 935 31 935 H5 H5 H 0 1 N N N 9.244 0.197 1.675 8.242 2.184 -0.241 H5 935 32 935 H8 H8 H 0 1 N N N 3.809 2.208 1.172 3.566 -1.300 0.028 H8 935 33 935 H11 H11 H 0 1 N N N 1.396 -1.864 -0.231 0.038 2.153 0.077 H11 935 34 935 H12 H12 H 0 1 N N N 3.835 -1.938 0.122 2.401 2.824 -0.021 H12 935 35 935 H14 H14 H 0 1 N N N -0.631 -1.283 -1.091 -1.638 1.374 1.052 H14 935 36 935 H14A H14A H 0 0 N N N -0.751 -1.553 0.671 -1.707 1.329 -0.726 H14A 935 37 935 H15 H15 H 0 1 N N N -2.623 0.107 0.782 -3.371 -0.506 -0.616 H15 935 38 935 H15A H15A H 0 0 N N N -2.524 0.303 -1.009 -3.303 -0.461 1.162 H15A 935 39 935 H16 H16 H 0 1 N N N -2.990 -2.152 -1.233 -4.081 1.893 1.133 H16 935 40 935 H16A H16A H 0 0 N N N -3.267 -2.208 0.553 -4.149 1.848 -0.646 H16A 935 41 935 H24 H24 H 0 1 N N N -6.824 0.656 -0.371 -7.269 -1.427 0.079 H24 935 42 935 H24A H24A H 0 0 N N N -7.190 0.288 1.352 -7.529 -1.257 -1.674 H24A 935 43 935 H26 H26 H 0 1 N N N -7.578 -2.870 -1.500 -8.733 1.833 0.879 H26 935 44 935 H26A H26A H 0 0 N N N -7.054 -1.256 -2.094 -7.973 0.380 1.572 H26A 935 45 935 H27 H27 H 0 1 N N N -5.106 -2.746 -1.909 -6.356 2.246 1.500 H27 935 46 935 H27A H27A H 0 0 N N N -5.513 -3.096 -0.183 -6.616 2.417 -0.253 H27A 935 47 935 H28 H28 H 0 1 N N N -5.280 -1.251 1.471 -5.912 0.609 -1.746 H28 935 48 935 H28A H28A H 0 0 N N N -4.726 0.361 0.872 -5.152 -0.844 -1.053 H28A 935 49 935 H29 H29 H 0 1 N N N -9.616 -1.846 -0.530 -9.682 -0.996 0.371 H29 935 50 935 H29A H29A H 0 0 N N N -9.471 -0.568 0.724 -10.366 0.524 -0.251 H29A 935 51 935 H29B H29B H 0 0 N N N -9.136 -0.180 -0.998 -9.871 -0.757 -1.383 H29B 935 52 935 H18 H18 H 0 1 N N N 6.943 2.420 3.707 8.861 -0.222 -0.202 H18 935 53 935 HN19 HN19 H 0 0 N N N 9.026 2.625 4.324 8.116 -2.417 -0.117 HN19 935 54 # 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 935 N1 C2 DOUB Y N 1 935 N1 C6 SING Y N 2 935 C2 C3 SING Y N 3 935 C2 C7 SING Y N 4 935 C3 C4 DOUB Y N 5 935 C3 H3 SING N N 6 935 C4 C5 SING Y N 7 935 C4 H4 SING N N 8 935 C5 C6 DOUB Y N 9 935 C5 H5 SING N N 10 935 C6 C18 SING N N 11 935 C7 C8 DOUB Y N 12 935 C7 C12 SING Y N 13 935 C8 C9 SING Y N 14 935 C8 H8 SING N N 15 935 C9 C10 DOUB Y N 16 935 C9 C20 SING N N 17 935 C10 C11 SING Y N 18 935 C10 O13 SING N N 19 935 C11 C12 DOUB Y N 20 935 C11 H11 SING N N 21 935 C12 H12 SING N N 22 935 O13 C14 SING N N 23 935 C14 C15 SING N N 24 935 C14 H14 SING N N 25 935 C14 H14A SING N N 26 935 C15 C16 SING N N 27 935 C15 H15 SING N N 28 935 C15 H15A SING N N 29 935 C16 N17 SING N N 30 935 C16 H16 SING N N 31 935 C16 H16A SING N N 32 935 N17 C27 SING N N 33 935 N17 C28 SING N N 34 935 C18 N19 DOUB N N 35 935 C18 H18 SING N N 36 935 N19 HN19 SING N N 37 935 C20 F21 SING N N 38 935 C20 F22 SING N N 39 935 C20 F23 SING N N 40 935 C24 N25 SING N N 41 935 C24 C28 SING N N 42 935 C24 H24 SING N N 43 935 C24 H24A SING N N 44 935 N25 C26 SING N N 45 935 N25 C29 SING N N 46 935 C26 C27 SING N N 47 935 C26 H26 SING N N 48 935 C26 H26A SING N N 49 935 C27 H27 SING N N 50 935 C27 H27A SING N N 51 935 C28 H28 SING N N 52 935 C28 H28A SING N N 53 935 C29 H29 SING N N 54 935 C29 H29A SING N N 55 935 C29 H29B SING N N 56 # 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 935 SMILES ACDLabs 12.01 "FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C" 935 SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1" 935 SMILES CACTVS 3.370 "CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(C=N)n3)CC1" 935 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C/c1cccc(n1)c2ccc(c(c2)C(F)(F)F)OCCCN3CCN(CC3)C" 935 SMILES "OpenEye OEToolkits" 1.7.0 "CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C=N" 935 InChI InChI 1.03 "InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+" 935 InChIKey InChI 1.03 BNDJQLLXZUKTHM-MFKUBSTISA-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 935 "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine" 935 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]methanimine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 935 "Create component" 2010-06-04 RCSB 935 "Modify aromatic_flag" 2011-06-04 RCSB 935 "Modify descriptor" 2011-06-04 RCSB #