data_AT2 # _chem_comp.id AT2 _chem_comp.name "ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-08-04 _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 263.335 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AT2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 AT2 C1 C1 C 0 1 N N N 54.098 21.014 84.584 -4.418 2.294 1.490 C1 AT2 1 AT2 C2 C2 C 0 1 Y N N 54.974 21.815 83.662 -4.259 1.142 0.532 C2 AT2 2 AT2 C3 C3 C 0 1 Y N N 55.448 23.066 84.067 -5.326 0.713 -0.247 C3 AT2 3 AT2 C4 C4 C 0 1 Y N N 56.285 23.824 83.193 -5.147 -0.345 -1.115 C4 AT2 4 AT2 C6 C6 C 0 1 Y N N 56.141 22.067 81.524 -2.938 -0.572 -0.487 C6 AT2 5 AT2 C7 C7 C 0 1 Y N N 55.300 21.308 82.413 -3.047 0.487 0.408 C7 AT2 6 AT2 C9 C9 C 0 1 N N N 56.030 20.374 79.669 -0.570 -0.826 0.178 C9 AT2 7 AT2 C10 C10 C 0 1 N N N 54.516 20.506 79.300 0.152 0.326 -0.526 C10 AT2 8 AT2 C11 C11 C 0 1 N N N 54.262 21.569 78.192 1.340 0.781 0.335 C11 AT2 9 AT2 N5 N5 N 0 1 Y N N 56.630 23.324 81.938 -3.977 -0.948 -1.216 N5 AT2 10 AT2 N8 N8 N 0 1 N N N 56.477 21.615 80.264 -1.726 -1.239 -0.621 N8 AT2 11 AT2 N12 N12 N 0 1 N N N 55.041 21.196 76.995 2.191 -0.385 0.610 N12 AT2 12 AT2 C13 C13 C 0 1 N N N 56.498 21.134 77.263 1.579 -1.582 1.204 C13 AT2 13 AT2 C14 C14 C 0 1 N N N 56.814 20.126 78.378 0.389 -2.008 0.339 C14 AT2 14 AT2 C15 C15 C 0 1 N N N 54.492 20.930 75.808 3.508 -0.356 0.328 C15 AT2 15 AT2 O16 O16 O 0 1 N N N 53.229 21.004 75.662 4.202 -1.325 0.565 O16 AT2 16 AT2 O17 O17 O 0 1 N N N 55.349 20.575 74.856 4.056 0.747 -0.216 O17 AT2 17 AT2 C18 C18 C 0 1 N N N 54.828 20.248 73.574 5.476 0.779 -0.520 C18 AT2 18 AT2 C19 C19 C 0 1 N N N 56.046 19.810 72.769 5.837 2.137 -1.125 C19 AT2 19 AT2 H11 1H1 H 0 1 N N N 53.838 20.059 84.105 -4.178 3.227 0.979 H11 AT2 20 AT2 H12 2H1 H 0 1 N N N 53.179 21.579 84.799 -5.447 2.330 1.847 H12 AT2 21 AT2 H13 3H1 H 0 1 N N N 54.636 20.818 85.523 -3.744 2.159 2.335 H13 AT2 22 AT2 H3 H3 H 0 1 N N N 55.182 23.458 85.038 -6.285 1.203 -0.174 H3 AT2 23 AT2 H4 H4 H 0 1 N N N 56.653 24.790 83.506 -5.974 -0.681 -1.723 H4 AT2 24 AT2 H7 H7 H 0 1 N N N 54.923 20.343 82.107 -2.196 0.794 0.999 H7 AT2 25 AT2 H9 H9 H 0 1 N N N 56.186 19.547 80.377 -0.907 -0.496 1.161 H9 AT2 26 AT2 H101 1H10 H 0 0 N N N 53.977 20.828 80.203 0.511 -0.011 -1.498 H101 AT2 27 AT2 H102 2H10 H 0 0 N N N 54.160 19.531 78.935 -0.538 1.159 -0.661 H102 AT2 28 AT2 H111 1H11 H 0 0 N N N 54.572 22.563 78.547 0.974 1.201 1.271 H111 AT2 29 AT2 H112 2H11 H 0 0 N N N 53.191 21.599 77.944 1.916 1.532 -0.206 H112 AT2 30 AT2 HN8 HN8 H 0 1 N N N 56.138 22.324 79.646 -1.645 -1.978 -1.244 HN8 AT2 31 AT2 H131 1H13 H 0 0 N N N 56.837 22.130 77.585 2.312 -2.388 1.240 H131 AT2 32 AT2 H132 2H13 H 0 0 N N N 57.017 20.823 76.344 1.234 -1.354 2.212 H132 AT2 33 AT2 H141 1H14 H 0 0 N N N 56.524 19.131 78.008 0.746 -2.322 -0.642 H141 AT2 34 AT2 H142 2H14 H 0 0 N N N 57.887 20.198 78.610 -0.132 -2.836 0.819 H142 AT2 35 AT2 H181 1H18 H 0 0 N N N 54.304 21.096 73.109 5.713 -0.011 -1.232 H181 AT2 36 AT2 H182 2H18 H 0 0 N N N 54.085 19.440 73.641 6.046 0.626 0.396 H182 AT2 37 AT2 H191 1H19 H 0 0 N N N 56.409 18.844 73.150 6.903 2.160 -1.353 H191 AT2 38 AT2 H192 2H19 H 0 0 N N N 56.840 20.565 72.866 5.266 2.289 -2.041 H192 AT2 39 AT2 H193 3H19 H 0 0 N N N 55.768 19.704 71.710 5.600 2.927 -0.413 H193 AT2 40 # 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 AT2 C1 C2 SING N N 1 AT2 C1 H11 SING N N 2 AT2 C1 H12 SING N N 3 AT2 C1 H13 SING N N 4 AT2 C2 C3 SING Y N 5 AT2 C2 C7 DOUB Y N 6 AT2 C3 C4 DOUB Y N 7 AT2 C3 H3 SING N N 8 AT2 C4 N5 SING Y N 9 AT2 C4 H4 SING N N 10 AT2 C6 C7 SING Y N 11 AT2 C6 N5 DOUB Y N 12 AT2 C6 N8 SING N N 13 AT2 C7 H7 SING N N 14 AT2 C9 C10 SING N N 15 AT2 C9 N8 SING N N 16 AT2 C9 C14 SING N N 17 AT2 C9 H9 SING N N 18 AT2 C10 C11 SING N N 19 AT2 C10 H101 SING N N 20 AT2 C10 H102 SING N N 21 AT2 C11 N12 SING N N 22 AT2 C11 H111 SING N N 23 AT2 C11 H112 SING N N 24 AT2 N8 HN8 SING N N 25 AT2 N12 C13 SING N N 26 AT2 N12 C15 SING N N 27 AT2 C13 C14 SING N N 28 AT2 C13 H131 SING N N 29 AT2 C13 H132 SING N N 30 AT2 C14 H141 SING N N 31 AT2 C14 H142 SING N N 32 AT2 C15 O16 DOUB N N 33 AT2 C15 O17 SING N N 34 AT2 O17 C18 SING N N 35 AT2 C18 C19 SING N N 36 AT2 C18 H181 SING N N 37 AT2 C18 H182 SING N N 38 AT2 C19 H191 SING N N 39 AT2 C19 H192 SING N N 40 AT2 C19 H193 SING N N 41 # 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 AT2 SMILES ACDLabs 10.04 "O=C(OCC)N2CCC(Nc1nccc(c1)C)CC2" AT2 SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2" AT2 SMILES CACTVS 3.341 "CCOC(=O)N1CCC(CC1)Nc2cc(C)ccn2" AT2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)C" AT2 SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)C" AT2 InChI InChI 1.03 "InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)" AT2 InChIKey InChI 1.03 LNRMJBWADUSJTA-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 AT2 "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate" AT2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AT2 "Create component" 2005-08-04 RCSB AT2 "Modify descriptor" 2011-06-04 RCSB #