data_1OM # _chem_comp.id 1OM _chem_comp.name "4-{bis[4-(dimethylamino)phenyl]methyl}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-11 _chem_comp.pdbx_modified_date 2013-10-04 _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 346.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1OM _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 4K3H _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 1OM O1 O1 O 0 1 N N N 1.198 3.315 1.646 -0.340 -5.696 1.157 O1 1OM 1 1OM C5 C5 C 0 1 Y N N 1.449 4.402 0.763 -0.260 -4.464 0.590 C5 1OM 2 1OM C4 C4 C 0 1 Y N N 1.436 4.236 -0.650 0.057 -4.338 -0.755 C4 1OM 3 1OM C3 C3 C 0 1 Y N N 1.652 5.356 -1.530 0.132 -3.084 -1.331 C3 1OM 4 1OM C2 C2 C 0 1 Y N N 1.869 6.635 -1.021 -0.108 -1.956 -0.568 C2 1OM 5 1OM C7 C7 C 0 1 Y N N 1.899 6.802 0.410 -0.423 -2.080 0.772 C7 1OM 6 1OM C6 C6 C 0 1 Y N N 1.677 5.689 1.278 -0.501 -3.331 1.353 C6 1OM 7 1OM C1 C1 C 0 1 N N N 2.123 7.787 -1.917 -0.024 -0.590 -1.199 C1 1OM 8 1OM C14 C14 C 0 1 Y N N 1.556 9.057 -1.595 -1.213 0.233 -0.773 C14 1OM 9 1OM C19 C19 C 0 1 Y N N 2.162 10.285 -1.966 -1.026 1.511 -0.279 C19 1OM 10 1OM C18 C18 C 0 1 Y N N 1.521 11.529 -1.752 -2.112 2.268 0.112 C18 1OM 11 1OM C17 C17 C 0 1 Y N N 0.221 11.590 -1.115 -3.395 1.744 0.009 C17 1OM 12 1OM N2 N2 N 0 1 N N N -0.553 12.807 -1.023 -4.496 2.507 0.404 N2 1OM 13 1OM C23 C23 C 0 1 N N N -1.981 12.676 -0.808 -4.294 3.811 1.041 C23 1OM 14 1OM C22 C22 C 0 1 N N N 0.091 14.104 -1.252 -5.854 2.004 0.180 C22 1OM 15 1OM C16 C16 C 0 1 Y N N -0.373 10.362 -0.765 -3.579 0.460 -0.487 C16 1OM 16 1OM C15 C15 C 0 1 Y N N 0.261 9.117 -0.983 -2.488 -0.290 -0.881 C15 1OM 17 1OM C8 C8 C 0 1 Y N N 2.928 7.638 -3.101 1.244 0.092 -0.754 C8 1OM 18 1OM C13 C13 C 0 1 Y N N 2.623 8.341 -4.321 1.560 0.152 0.590 C13 1OM 19 1OM C12 C12 C 0 1 Y N N 3.411 8.240 -5.474 2.725 0.771 1.001 C12 1OM 20 1OM C11 C11 C 0 1 Y N N 4.540 7.416 -5.463 3.579 1.334 0.060 C11 1OM 21 1OM N1 N1 N 0 1 N N N 5.350 7.375 -6.528 4.757 1.960 0.472 N1 1OM 22 1OM C21 C21 C 0 1 N N N 4.855 7.832 -7.850 5.588 2.670 -0.504 C21 1OM 23 1OM C20 C20 C 0 1 N N N 6.735 6.974 -6.411 5.163 1.907 1.878 C20 1OM 24 1OM C10 C10 C 0 1 Y N N 4.857 6.718 -4.278 3.258 1.271 -1.290 C10 1OM 25 1OM C9 C9 C 0 1 Y N N 4.048 6.832 -3.101 2.092 0.651 -1.693 C9 1OM 26 1OM H1 H1 H 0 1 N N N 1.249 3.618 2.545 -1.220 -6.094 1.112 H1 1OM 27 1OM H2 H2 H 0 1 N N N 1.262 3.256 -1.069 0.245 -5.218 -1.351 H2 1OM 28 1OM H3 H3 H 0 1 N N N 1.646 5.202 -2.599 0.379 -2.985 -2.378 H3 1OM 29 1OM H4 H4 H 0 1 N N N 2.091 7.778 0.831 -0.610 -1.197 1.366 H4 1OM 30 1OM H5 H5 H 0 1 N N N 1.685 5.840 2.347 -0.752 -3.427 2.399 H5 1OM 31 1OM H7 H7 H 0 1 N N N 3.140 10.270 -2.425 -0.028 1.918 -0.199 H7 1OM 32 1OM H8 H8 H 0 1 N N N 2.006 12.441 -2.067 -1.965 3.266 0.497 H8 1OM 33 1OM H9 H9 H 0 1 N N N -2.234 11.616 -0.659 -4.260 4.587 0.277 H9 1OM 34 1OM H10 H10 H 0 1 N N N -2.272 13.251 0.084 -5.117 4.012 1.727 H10 1OM 35 1OM H11 H11 H 0 1 N N N -2.521 13.062 -1.685 -3.354 3.803 1.593 H11 1OM 36 1OM H12 H12 H 0 1 N N N -0.652 14.908 -1.140 -5.805 0.990 -0.217 H12 1OM 37 1OM H13 H13 H 0 1 N N N 0.899 14.247 -0.519 -6.399 1.999 1.123 H13 1OM 38 1OM H14 H14 H 0 1 N N N 0.509 14.131 -2.269 -6.367 2.649 -0.533 H14 1OM 39 1OM H15 H15 H 0 1 N N N -1.353 10.372 -0.311 -4.575 0.049 -0.567 H15 1OM 40 1OM H16 H16 H 0 1 N N N -0.234 8.204 -0.686 -2.632 -1.286 -1.271 H16 1OM 41 1OM H17 H17 H 0 1 N N N 1.748 8.974 -4.347 0.896 -0.285 1.321 H17 1OM 42 1OM H18 H18 H 0 1 N N N 3.149 8.794 -6.364 2.971 0.818 2.051 H18 1OM 43 1OM H19 H19 H 0 1 N N N 3.791 8.099 -7.771 6.318 1.982 -0.929 H19 1OM 44 1OM H20 H20 H 0 1 N N N 5.431 8.712 -8.173 4.957 3.067 -1.299 H20 1OM 45 1OM H21 H21 H 0 1 N N N 4.977 7.024 -8.586 6.108 3.491 -0.009 H21 1OM 46 1OM H22 H22 H 0 1 N N N 6.942 6.665 -5.376 4.470 1.273 2.432 H22 1OM 47 1OM H23 H23 H 0 1 N N N 6.932 6.132 -7.091 6.169 1.495 1.951 H23 1OM 48 1OM H24 H24 H 0 1 N N N 7.385 7.820 -6.677 5.150 2.913 2.298 H24 1OM 49 1OM H25 H25 H 0 1 N N N 5.730 6.083 -4.258 3.920 1.708 -2.023 H25 1OM 50 1OM H26 H26 H 0 1 N N N 4.316 6.284 -2.210 1.844 0.598 -2.743 H26 1OM 51 1OM H27 H27 H 0 1 N N N 3.022 8.041 -1.337 -0.022 -0.690 -2.284 H27 1OM 52 # 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 1OM C21 N1 SING N N 1 1OM N1 C20 SING N N 2 1OM N1 C11 SING N N 3 1OM C12 C11 DOUB Y N 4 1OM C12 C13 SING Y N 5 1OM C11 C10 SING Y N 6 1OM C13 C8 DOUB Y N 7 1OM C10 C9 DOUB Y N 8 1OM C8 C9 SING Y N 9 1OM C8 C1 SING N N 10 1OM C19 C18 DOUB Y N 11 1OM C19 C14 SING Y N 12 1OM C1 C14 SING N N 13 1OM C1 C2 SING N N 14 1OM C18 C17 SING Y N 15 1OM C14 C15 DOUB Y N 16 1OM C3 C2 DOUB Y N 17 1OM C3 C4 SING Y N 18 1OM C22 N2 SING N N 19 1OM C17 N2 SING N N 20 1OM C17 C16 DOUB Y N 21 1OM N2 C23 SING N N 22 1OM C2 C7 SING Y N 23 1OM C15 C16 SING Y N 24 1OM C4 C5 DOUB Y N 25 1OM C7 C6 DOUB Y N 26 1OM C5 C6 SING Y N 27 1OM C5 O1 SING N N 28 1OM O1 H1 SING N N 29 1OM C4 H2 SING N N 30 1OM C3 H3 SING N N 31 1OM C7 H4 SING N N 32 1OM C6 H5 SING N N 33 1OM C19 H7 SING N N 34 1OM C18 H8 SING N N 35 1OM C23 H9 SING N N 36 1OM C23 H10 SING N N 37 1OM C23 H11 SING N N 38 1OM C22 H12 SING N N 39 1OM C22 H13 SING N N 40 1OM C22 H14 SING N N 41 1OM C16 H15 SING N N 42 1OM C15 H16 SING N N 43 1OM C13 H17 SING N N 44 1OM C12 H18 SING N N 45 1OM C21 H19 SING N N 46 1OM C21 H20 SING N N 47 1OM C21 H21 SING N N 48 1OM C20 H22 SING N N 49 1OM C20 H23 SING N N 50 1OM C20 H24 SING N N 51 1OM C10 H25 SING N N 52 1OM C9 H26 SING N N 53 1OM C1 H27 SING N N 54 # 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 1OM SMILES ACDLabs 12.01 "Oc1ccc(cc1)C(c2ccc(N(C)C)cc2)c3ccc(N(C)C)cc3" 1OM InChI InChI 1.03 "InChI=1S/C23H26N2O/c1-24(2)20-11-5-17(6-12-20)23(19-9-15-22(26)16-10-19)18-7-13-21(14-8-18)25(3)4/h5-16,23,26H,1-4H3" 1OM InChIKey InChI 1.03 ZTXGOUSDKAXJJB-UHFFFAOYSA-N 1OM SMILES_CANONICAL CACTVS 3.370 "CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C" 1OM SMILES CACTVS 3.370 "CN(C)c1ccc(cc1)C(c2ccc(O)cc2)c3ccc(cc3)N(C)C" 1OM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)O" 1OM SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)c3ccc(cc3)O" # 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 1OM "SYSTEMATIC NAME" ACDLabs 12.01 "4-{bis[4-(dimethylamino)phenyl]methyl}phenol" 1OM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[bis[4-(dimethylamino)phenyl]methyl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1OM "Create component" 2013-04-11 RCSB 1OM "Initial release" 2013-10-09 RCSB #