data_A11 # _chem_comp.id A11 _chem_comp.name "ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-01 _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 283.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A11 _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 A11 CL CL CL 0 0 N N N 127.237 112.540 31.290 4.320 2.271 -0.833 CL A11 1 A11 C2 C2 C 0 1 Y N N 126.050 113.775 31.514 4.006 0.740 -0.077 C2 A11 2 A11 C3 C3 C 0 1 Y N N 125.837 114.705 30.495 5.011 0.065 0.607 C3 A11 3 A11 C4 C4 C 0 1 Y N N 124.864 115.720 30.674 4.728 -1.150 1.197 C4 A11 4 A11 N5 N5 N 0 1 Y N N 124.129 115.781 31.867 3.519 -1.673 1.124 N5 A11 5 A11 C6 C6 C 0 1 Y N N 124.361 114.841 32.888 2.536 -1.064 0.478 C6 A11 6 A11 C7 C7 C 0 1 Y N N 125.326 113.832 32.707 2.749 0.163 -0.141 C7 A11 7 A11 N8 N8 N 0 1 N N N 123.637 114.957 34.041 1.279 -1.655 0.423 N8 A11 8 A11 C9 C9 C 0 1 N N N 123.752 114.114 35.209 0.185 -0.984 -0.285 C9 A11 9 A11 C10 C10 C 0 1 N N N 125.007 114.563 36.004 -0.488 0.021 0.652 C10 A11 10 A11 C11 C11 C 0 1 N N N 124.883 115.985 36.546 -1.609 0.748 -0.106 C11 A11 11 A11 N12 N12 N 0 1 N N N 123.653 116.097 37.361 -2.521 -0.258 -0.668 N12 A11 12 A11 C13 C13 C 0 1 N N N 122.446 115.754 36.599 -1.964 -1.324 -1.511 C13 A11 13 A11 C14 C14 C 0 1 N N N 122.529 114.339 36.093 -0.840 -2.025 -0.742 C14 A11 14 A11 C15 C15 C 0 1 N N N 123.613 116.466 38.656 -3.845 -0.199 -0.419 C15 A11 15 A11 O16 O16 O 0 1 N N N 124.690 116.750 39.265 -4.589 -1.034 -0.893 O16 A11 16 A11 O17 O17 O 0 1 N N N 122.385 116.497 39.192 -4.341 0.784 0.356 O17 A11 17 A11 C18 C18 C 0 1 N N N 122.238 116.872 40.542 -5.767 0.846 0.624 C18 A11 18 A11 C19 C19 C 0 1 N N N 120.870 116.333 40.973 -6.064 2.049 1.522 C19 A11 19 A11 H3 H3 H 0 1 N N N 126.408 114.652 29.580 6.003 0.487 0.675 H3 A11 20 A11 H4 H4 H 0 1 N N N 124.689 116.445 29.893 5.506 -1.677 1.729 H4 A11 21 A11 H7 H7 H 0 1 N N N 125.505 113.106 33.486 1.945 0.659 -0.664 H7 A11 22 A11 HN8 HN8 H 0 1 N N N 122.964 115.695 34.080 1.126 -2.511 0.853 HN8 A11 23 A11 H9 H9 H 0 1 N N N 123.827 113.057 34.915 0.583 -0.460 -1.154 H9 A11 24 A11 H101 1H10 H 0 0 N N N 125.864 114.541 35.315 -0.907 -0.505 1.510 H101 A11 25 A11 H102 2H10 H 0 0 N N N 125.144 113.878 36.854 0.248 0.748 0.995 H102 A11 26 A11 H111 1H11 H 0 0 N N N 124.832 116.694 35.707 -1.179 1.347 -0.908 H111 A11 27 A11 H112 2H11 H 0 0 N N N 125.759 116.217 37.170 -2.156 1.393 0.581 H112 A11 28 A11 H131 1H13 H 0 0 N N N 122.360 116.436 35.740 -2.746 -2.045 -1.752 H131 A11 29 A11 H132 2H13 H 0 0 N N N 121.566 115.853 37.252 -1.565 -0.893 -2.429 H132 A11 30 A11 H141 1H14 H 0 0 N N N 122.612 113.672 36.964 -1.256 -2.532 0.129 H141 A11 31 A11 H142 2H14 H 0 0 N N N 121.626 114.124 35.503 -0.355 -2.754 -1.390 H142 A11 32 A11 H181 1H18 H 0 0 N N N 122.302 117.963 40.669 -6.083 -0.069 1.125 H181 A11 33 A11 H182 2H18 H 0 0 N N N 123.040 116.438 41.157 -6.309 0.952 -0.316 H182 A11 34 A11 H191 1H19 H 0 0 N N N 120.689 115.363 40.487 -5.748 2.964 1.021 H191 A11 35 A11 H192 2H19 H 0 0 N N N 120.086 117.045 40.676 -7.135 2.096 1.724 H192 A11 36 A11 H193 3H19 H 0 0 N N N 120.854 116.204 42.065 -5.522 1.943 2.462 H193 A11 37 # 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 A11 CL C2 SING N N 1 A11 C2 C3 SING Y N 2 A11 C2 C7 DOUB Y N 3 A11 C3 C4 DOUB Y N 4 A11 C3 H3 SING N N 5 A11 C4 N5 SING Y N 6 A11 C4 H4 SING N N 7 A11 N5 C6 DOUB Y N 8 A11 C6 C7 SING Y N 9 A11 C6 N8 SING N N 10 A11 C7 H7 SING N N 11 A11 N8 C9 SING N N 12 A11 N8 HN8 SING N N 13 A11 C9 C10 SING N N 14 A11 C9 C14 SING N N 15 A11 C9 H9 SING N N 16 A11 C10 C11 SING N N 17 A11 C10 H101 SING N N 18 A11 C10 H102 SING N N 19 A11 C11 N12 SING N N 20 A11 C11 H111 SING N N 21 A11 C11 H112 SING N N 22 A11 N12 C13 SING N N 23 A11 N12 C15 SING N N 24 A11 C13 C14 SING N N 25 A11 C13 H131 SING N N 26 A11 C13 H132 SING N N 27 A11 C14 H141 SING N N 28 A11 C14 H142 SING N N 29 A11 C15 O16 DOUB N N 30 A11 C15 O17 SING N N 31 A11 O17 C18 SING N N 32 A11 C18 C19 SING N N 33 A11 C18 H181 SING N N 34 A11 C18 H182 SING N N 35 A11 C19 H191 SING N N 36 A11 C19 H192 SING N N 37 A11 C19 H193 SING N N 38 # 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 A11 SMILES ACDLabs 10.04 "O=C(OCC)N2CCC(Nc1nccc(Cl)c1)CC2" A11 SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2" A11 SMILES CACTVS 3.341 "CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2" A11 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl" A11 SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)N1CCC(CC1)Nc2cc(ccn2)Cl" A11 InChI InChI 1.03 "InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)" A11 InChIKey InChI 1.03 YQEYLCGMINXDBN-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 A11 "SYSTEMATIC NAME" ACDLabs 10.04 "ethyl 4-[(4-chloropyridin-2-yl)amino]piperidine-1-carboxylate" A11 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 4-[(4-chloropyridin-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 A11 "Create component" 2005-11-01 RCSB A11 "Modify descriptor" 2011-06-04 RCSB #