data_7PQ # _chem_comp.id 7PQ _chem_comp.name "4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-29 _chem_comp.pdbx_modified_date 2012-05-11 _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 389.490 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7PQ _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 4EC0 _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 7PQ C1 C1 C 0 1 Y N N 19.695 0.223 18.516 -2.083 0.315 1.377 C1 7PQ 1 7PQ C2 C2 C 0 1 Y N N 21.096 0.134 18.477 -0.757 0.554 1.658 C2 7PQ 2 7PQ C3 C3 C 0 1 Y N N 21.857 1.110 17.775 0.222 0.260 0.705 C3 7PQ 3 7PQ C4 C4 C 0 1 Y N N 21.182 2.164 17.120 -0.145 -0.277 -0.531 C4 7PQ 4 7PQ C5 C5 C 0 1 Y N N 19.781 2.255 17.152 -1.471 -0.516 -0.811 C5 7PQ 5 7PQ C6 C6 C 0 1 Y N N 19.013 1.289 17.846 -2.449 -0.228 0.143 C6 7PQ 6 7PQ C7 C7 C 0 1 Y N N 17.488 1.368 17.913 -3.875 -0.485 -0.157 C7 7PQ 7 7PQ C8 C8 C 0 1 N N N 23.352 1.038 17.720 1.645 0.517 1.005 C8 7PQ 8 7PQ O9 O9 O 0 1 N N N 23.944 0.049 18.151 1.965 0.985 2.081 O9 7PQ 9 7PQ N10 N10 N 0 1 N N N 24.049 2.073 17.175 2.590 0.234 0.087 N10 7PQ 10 7PQ C11 C11 C 0 1 N N N 25.441 2.359 17.541 4.001 0.489 0.384 C11 7PQ 11 7PQ C12 C12 C 0 1 N N N 25.916 3.581 16.735 4.858 0.082 -0.817 C12 7PQ 12 7PQ N13 N13 N 0 1 N N N 27.324 3.910 17.044 6.273 0.338 -0.518 N13 7PQ 13 7PQ C14 C14 C 0 1 N N N 27.539 5.311 16.572 7.101 0.185 -1.723 C14 7PQ 14 7PQ C15 C15 C 0 1 N N N 29.048 5.658 16.620 8.556 0.518 -1.381 C15 7PQ 15 7PQ O16 O16 O 0 1 N N N 29.790 4.735 15.786 8.994 -0.325 -0.312 O16 7PQ 16 7PQ C17 C17 C 0 1 N N N 29.667 3.409 16.342 8.210 -0.201 0.878 C17 7PQ 17 7PQ C18 C18 C 0 1 N N N 28.191 2.969 16.272 6.752 -0.542 0.558 C18 7PQ 18 7PQ C19 C19 C 0 1 Y N N 16.632 0.306 17.355 -4.792 0.590 -0.251 C19 7PQ 19 7PQ C20 C20 C 0 1 Y N N 15.170 0.424 17.479 -6.151 0.318 -0.541 C20 7PQ 20 7PQ C21 C21 C 0 1 Y N N 14.597 1.556 18.101 -6.566 -1.012 -0.729 C21 7PQ 21 7PQ C22 C22 C 0 1 Y N N 15.408 2.550 18.604 -5.665 -2.029 -0.634 C22 7PQ 22 7PQ C23 C23 C 0 1 Y N N 16.831 2.492 18.533 -4.326 -1.779 -0.356 C23 7PQ 23 7PQ C24 C24 C 0 1 Y N N 17.158 -0.863 16.701 -4.380 1.916 -0.062 C24 7PQ 24 7PQ C25 C25 C 0 1 Y N N 16.304 -1.835 16.204 -5.290 2.926 -0.160 C25 7PQ 25 7PQ C26 C26 C 0 1 Y N N 14.910 -1.713 16.337 -6.627 2.660 -0.444 C26 7PQ 26 7PQ C27 C27 C 0 1 Y N N 14.342 -0.611 16.956 -7.062 1.384 -0.634 C27 7PQ 27 7PQ C28 C28 C 0 1 N N N 17.645 3.635 19.132 -3.356 -2.928 -0.264 C28 7PQ 28 7PQ N29 N29 N 0 1 N N N 16.944 4.292 20.212 -3.124 -3.261 1.148 N29 7PQ 29 7PQ H1 H1 H 0 1 N N N 19.127 -0.520 19.056 -2.840 0.542 2.113 H1 7PQ 30 7PQ H2 H2 H 0 1 N N N 21.598 -0.678 18.982 -0.474 0.970 2.613 H2 7PQ 31 7PQ H3 H3 H 0 1 N N N 21.752 2.911 16.587 0.611 -0.500 -1.270 H3 7PQ 32 7PQ H4 H4 H 0 1 N N N 19.285 3.068 16.643 -1.755 -0.931 -1.767 H4 7PQ 33 7PQ H5 H5 H 0 1 N N N 23.597 2.658 16.502 2.335 -0.140 -0.772 H5 7PQ 34 7PQ H6 H6 H 0 1 N N N 26.073 1.490 17.305 4.143 1.550 0.589 H6 7PQ 35 7PQ H7 H7 H 0 1 N N N 25.505 2.577 18.617 4.299 -0.093 1.257 H7 7PQ 36 7PQ H8 H8 H 0 1 N N N 25.282 4.445 16.985 4.715 -0.979 -1.021 H8 7PQ 37 7PQ H9 H9 H 0 1 N N N 25.826 3.360 15.661 4.559 0.663 -1.689 H9 7PQ 38 7PQ H11 H11 H 0 1 N N N 26.985 6.004 17.222 7.038 -0.843 -2.080 H11 7PQ 39 7PQ H12 H12 H 0 1 N N N 27.175 5.407 15.538 6.745 0.864 -2.498 H12 7PQ 40 7PQ H13 H13 H 0 1 N N N 29.407 5.583 17.657 9.183 0.351 -2.257 H13 7PQ 41 7PQ H14 H14 H 0 1 N N N 29.199 6.684 16.253 8.628 1.562 -1.075 H14 7PQ 42 7PQ H15 H15 H 0 1 N N N 30.288 2.708 15.765 8.587 -0.889 1.635 H15 7PQ 43 7PQ H16 H16 H 0 1 N N N 30.000 3.417 17.390 8.273 0.821 1.250 H16 7PQ 44 7PQ H17 H17 H 0 1 N N N 27.867 2.958 15.221 6.140 -0.394 1.449 H17 7PQ 45 7PQ H18 H18 H 0 1 N N N 28.095 1.959 16.696 6.682 -1.581 0.237 H18 7PQ 46 7PQ H19 H19 H 0 1 N N N 13.524 1.642 18.182 -7.601 -1.228 -0.950 H19 7PQ 47 7PQ H20 H20 H 0 1 N N N 14.947 3.408 19.071 -5.995 -3.046 -0.780 H20 7PQ 48 7PQ H21 H21 H 0 1 N N N 18.226 -0.984 16.597 -3.346 2.137 0.159 H21 7PQ 49 7PQ H22 H22 H 0 1 N N N 16.716 -2.700 15.706 -4.969 3.947 -0.013 H22 7PQ 50 7PQ H23 H23 H 0 1 N N N 14.270 -2.492 15.950 -7.328 3.478 -0.516 H23 7PQ 51 7PQ H24 H24 H 0 1 N N N 13.268 -0.536 17.042 -8.102 1.192 -0.854 H24 7PQ 52 7PQ H25 H25 H 0 1 N N N 18.593 3.232 19.518 -3.770 -3.795 -0.779 H25 7PQ 53 7PQ H26 H26 H 0 1 N N N 17.854 4.373 18.344 -2.412 -2.646 -0.730 H26 7PQ 54 7PQ H27 H27 H 0 1 N N N 17.510 5.032 20.576 -2.477 -4.030 1.236 H27 7PQ 55 7PQ H28 H28 H 0 1 N N N 16.083 4.668 19.870 -2.800 -2.455 1.661 H28 7PQ 56 # 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 7PQ O16 C17 SING N N 1 7PQ O16 C15 SING N N 2 7PQ C25 C26 DOUB Y N 3 7PQ C25 C24 SING Y N 4 7PQ C18 C17 SING N N 5 7PQ C18 N13 SING N N 6 7PQ C26 C27 SING Y N 7 7PQ C14 C15 SING N N 8 7PQ C14 N13 SING N N 9 7PQ C24 C19 DOUB Y N 10 7PQ C12 N13 SING N N 11 7PQ C12 C11 SING N N 12 7PQ C27 C20 DOUB Y N 13 7PQ C4 C5 DOUB Y N 14 7PQ C4 C3 SING Y N 15 7PQ C5 C6 SING Y N 16 7PQ N10 C11 SING N N 17 7PQ N10 C8 SING N N 18 7PQ C19 C20 SING Y N 19 7PQ C19 C7 SING Y N 20 7PQ C20 C21 SING Y N 21 7PQ C8 C3 SING N N 22 7PQ C8 O9 DOUB N N 23 7PQ C3 C2 DOUB Y N 24 7PQ C6 C7 SING N N 25 7PQ C6 C1 DOUB Y N 26 7PQ C7 C23 DOUB Y N 27 7PQ C21 C22 DOUB Y N 28 7PQ C2 C1 SING Y N 29 7PQ C23 C22 SING Y N 30 7PQ C23 C28 SING N N 31 7PQ C28 N29 SING N N 32 7PQ C1 H1 SING N N 33 7PQ C2 H2 SING N N 34 7PQ C4 H3 SING N N 35 7PQ C5 H4 SING N N 36 7PQ N10 H5 SING N N 37 7PQ C11 H6 SING N N 38 7PQ C11 H7 SING N N 39 7PQ C12 H8 SING N N 40 7PQ C12 H9 SING N N 41 7PQ C14 H11 SING N N 42 7PQ C14 H12 SING N N 43 7PQ C15 H13 SING N N 44 7PQ C15 H14 SING N N 45 7PQ C17 H15 SING N N 46 7PQ C17 H16 SING N N 47 7PQ C18 H17 SING N N 48 7PQ C18 H18 SING N N 49 7PQ C21 H19 SING N N 50 7PQ C22 H20 SING N N 51 7PQ C24 H21 SING N N 52 7PQ C25 H22 SING N N 53 7PQ C26 H23 SING N N 54 7PQ C27 H24 SING N N 55 7PQ C28 H25 SING N N 56 7PQ C28 H26 SING N N 57 7PQ N29 H27 SING N N 58 7PQ N29 H28 SING N N 59 # 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 7PQ SMILES ACDLabs 12.01 "O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CN)cc4" 7PQ InChI InChI 1.03 "InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)" 7PQ InChIKey InChI 1.03 LJXMOYXCVXIDDM-UHFFFAOYSA-N 7PQ SMILES_CANONICAL CACTVS 3.370 "NCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4" 7PQ SMILES CACTVS 3.370 "NCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4" 7PQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CN" 7PQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CN" # 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 7PQ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide" 7PQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[2-(aminomethyl)naphthalen-1-yl]-N-(2-morpholin-4-ylethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7PQ "Create component" 2012-03-29 RCSB #