data_5NR # _chem_comp.id 5NR _chem_comp.name "2-[4-(phenylmethyl)piperidin-1-yl]ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-28 _chem_comp.pdbx_modified_date 2016-01-29 _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 218.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5NR _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 5EGS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5NR C4 C1 C 0 1 Y N N 8.741 -14.566 3.400 4.473 0.321 -0.482 C4 5NR 1 5NR C14 C2 C 0 1 N N N 10.891 -17.996 9.258 -3.245 -0.036 0.269 C14 5NR 2 5NR C5 C3 C 0 1 Y N N 7.716 -13.623 3.282 4.550 -1.058 -0.537 C5 5NR 3 5NR C6 C4 C 0 1 Y N N 6.565 -13.768 4.022 3.522 -1.828 -0.026 C6 5NR 4 5NR C7 C5 C 0 1 N N N 7.306 -16.991 5.945 1.133 0.824 1.203 C7 5NR 5 5NR C8 C6 C 0 1 N N N 7.277 -16.464 7.371 0.078 1.070 0.123 C8 5NR 6 5NR C9 C7 C 0 1 N N N 8.523 -15.574 7.528 -1.093 1.855 0.720 C9 5NR 7 5NR C10 C8 C 0 1 N N N 9.806 -16.212 8.007 -2.172 2.045 -0.348 C10 5NR 8 5NR C12 C9 C 0 1 N N N 8.578 -18.301 8.468 -1.533 -0.021 -1.442 C12 5NR 9 5NR C13 C10 C 0 1 N N N 7.243 -17.621 8.408 -0.435 -0.273 -0.406 C13 5NR 10 5NR C3 C11 C 0 1 Y N N 8.631 -15.655 4.238 3.368 0.930 0.082 C3 5NR 11 5NR C1 C12 C 0 1 Y N N 6.461 -14.863 4.883 2.417 -1.219 0.539 C1 5NR 12 5NR C2 C13 C 0 1 Y N N 7.464 -15.812 4.974 2.338 0.160 0.587 C2 5NR 13 5NR N11 N1 N 0 1 N N N 9.591 -17.331 8.942 -2.630 0.732 -0.822 N11 5NR 14 5NR C15 C14 C 0 1 N N N 11.501 -18.697 8.067 -3.928 -1.279 -0.304 C15 5NR 15 5NR N16 N2 N 0 1 N N N 12.737 -19.377 8.481 -4.543 -2.047 0.787 N16 5NR 16 5NR H1 H1 H 0 1 N N N 9.643 -14.438 2.819 5.279 0.923 -0.877 H1 5NR 17 5NR H2 H2 H 0 1 N N N 10.721 -18.738 10.052 -2.475 -0.339 0.979 H2 5NR 18 5NR H3 H3 H 0 1 N N N 11.598 -17.232 9.615 -3.984 0.584 0.778 H3 5NR 19 5NR H4 H4 H 0 1 N N N 7.827 -12.783 2.612 5.413 -1.534 -0.978 H4 5NR 20 5NR H5 H5 H 0 1 N N N 5.761 -13.052 3.939 3.582 -2.906 -0.069 H5 5NR 21 5NR H6 H6 H 0 1 N N N 6.367 -17.522 5.730 1.429 1.775 1.645 H6 5NR 22 5NR H7 H7 H 0 1 N N N 8.153 -17.682 5.825 0.718 0.178 1.977 H7 5NR 23 5NR H8 H8 H 0 1 N N N 6.379 -15.844 7.507 0.519 1.640 -0.695 H8 5NR 24 5NR H9 H9 H 0 1 N N N 8.730 -15.127 6.544 -1.509 1.303 1.563 H9 5NR 25 5NR H10 H10 H 0 1 N N N 8.267 -14.780 8.245 -0.742 2.829 1.060 H10 5NR 26 5NR H11 H11 H 0 1 N N N 10.355 -16.590 7.132 -3.013 2.591 0.078 H11 5NR 27 5NR H12 H12 H 0 1 N N N 10.408 -15.444 8.515 -1.759 2.609 -1.185 H12 5NR 28 5NR H13 H13 H 0 1 N N N 8.528 -19.152 9.164 -1.123 0.552 -2.274 H13 5NR 29 5NR H14 H14 H 0 1 N N N 8.853 -18.662 7.466 -1.910 -0.975 -1.810 H14 5NR 30 5NR H15 H15 H 0 1 N N N 6.998 -17.213 9.400 0.386 -0.818 -0.871 H15 5NR 31 5NR H16 H16 H 0 1 N N N 6.476 -18.352 8.112 -0.841 -0.858 0.419 H16 5NR 32 5NR H17 H17 H 0 1 N N N 9.435 -16.371 4.320 3.310 2.007 0.129 H17 5NR 33 5NR H18 H18 H 0 1 N N N 5.576 -14.972 5.493 1.614 -1.821 0.937 H18 5NR 34 5NR H20 H20 H 0 1 N N N 11.733 -17.958 7.285 -4.698 -0.975 -1.013 H20 5NR 35 5NR H21 H21 H 0 1 N N N 10.789 -19.437 7.673 -3.189 -1.898 -0.812 H21 5NR 36 5NR H22 H22 H 0 1 N N N 13.142 -19.842 7.694 -5.185 -1.474 1.315 H22 5NR 37 5NR H23 H23 H 0 1 N N N 13.384 -18.704 8.840 -5.001 -2.873 0.434 H23 5NR 38 # 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 5NR C5 C4 DOUB Y N 1 5NR C5 C6 SING Y N 2 5NR C4 C3 SING Y N 3 5NR C6 C1 DOUB Y N 4 5NR C3 C2 DOUB Y N 5 5NR C1 C2 SING Y N 6 5NR C2 C7 SING N N 7 5NR C7 C8 SING N N 8 5NR C8 C9 SING N N 9 5NR C8 C13 SING N N 10 5NR C9 C10 SING N N 11 5NR C10 N11 SING N N 12 5NR C15 N16 SING N N 13 5NR C15 C14 SING N N 14 5NR C13 C12 SING N N 15 5NR C12 N11 SING N N 16 5NR N11 C14 SING N N 17 5NR C4 H1 SING N N 18 5NR C14 H2 SING N N 19 5NR C14 H3 SING N N 20 5NR C5 H4 SING N N 21 5NR C6 H5 SING N N 22 5NR C7 H6 SING N N 23 5NR C7 H7 SING N N 24 5NR C8 H8 SING N N 25 5NR C9 H9 SING N N 26 5NR C9 H10 SING N N 27 5NR C10 H11 SING N N 28 5NR C10 H12 SING N N 29 5NR C12 H13 SING N N 30 5NR C12 H14 SING N N 31 5NR C13 H15 SING N N 32 5NR C13 H16 SING N N 33 5NR C3 H17 SING N N 34 5NR C1 H18 SING N N 35 5NR C15 H20 SING N N 36 5NR C15 H21 SING N N 37 5NR N16 H22 SING N N 38 5NR N16 H23 SING N N 39 # 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 5NR InChI InChI 1.03 "InChI=1S/C14H22N2/c15-8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12,15H2" 5NR InChIKey InChI 1.03 PCNDXYHWLSHXMV-UHFFFAOYSA-N 5NR SMILES_CANONICAL CACTVS 3.385 "NCCN1CCC(CC1)Cc2ccccc2" 5NR SMILES CACTVS 3.385 "NCCN1CCC(CC1)Cc2ccccc2" 5NR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC2CCN(CC2)CCN" 5NR SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC2CCN(CC2)CCN" # 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 5NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[4-(phenylmethyl)piperidin-1-yl]ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5NR "Create component" 2015-10-28 EBI 5NR "Initial release" 2016-02-03 RCSB #