data_2N9 # _chem_comp.id 2N9 _chem_comp.name "ethyl 4-aminoquinoline-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-10 _chem_comp.pdbx_modified_date 2013-12-13 _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 216.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2N9 _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 4NVG _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 2N9 CAA CAA C 0 1 N N N 22.596 5.398 -3.356 5.341 1.090 -0.114 CAA 2N9 1 2N9 CAD CAD C 0 1 Y N N 16.722 0.406 -0.735 -4.356 0.662 -0.030 CAD 2N9 2 2N9 CAE CAE C 0 1 Y N N 17.917 0.509 -0.031 -4.157 -0.715 -0.064 CAE 2N9 3 2N9 CAF CAF C 0 1 Y N N 16.614 0.951 -2.010 -3.301 1.523 0.010 CAF 2N9 4 2N9 CAG CAG C 0 1 Y N N 19.006 1.156 -0.602 -2.898 -1.238 -0.052 CAG 2N9 5 2N9 CAH CAH C 0 1 Y N N 18.679 2.788 -4.420 0.294 1.412 0.065 CAH 2N9 6 2N9 CAI CAI C 0 1 N N N 21.178 5.762 -3.801 4.340 -0.063 -0.019 CAI 2N9 7 2N9 CAL CAL C 0 1 N N N 20.971 3.550 -4.306 1.981 -0.426 0.043 CAL 2N9 8 2N9 CAM CAM C 0 1 Y N N 19.966 2.351 -2.467 -0.470 -0.887 0.002 CAM 2N9 9 2N9 CAN CAN C 0 1 Y N N 19.883 2.902 -3.735 0.585 0.038 0.032 CAN 2N9 10 2N9 CAO CAO C 0 1 Y N N 17.702 1.599 -2.583 -1.990 1.021 0.018 CAO 2N9 11 2N9 CAP CAP C 0 1 Y N N 18.895 1.700 -1.876 -1.791 -0.380 -0.005 CAP 2N9 12 2N9 NAB NAB N 0 1 N N N 21.110 2.451 -1.795 -0.227 -2.242 -0.021 NAB 2N9 13 2N9 NAJ NAJ N 0 1 Y N N 17.596 2.126 -3.815 -0.938 1.852 0.057 NAJ 2N9 14 2N9 OAC OAC O 0 1 N N N 22.069 3.000 -4.381 2.226 -1.614 0.121 OAC 2N9 15 2N9 OAK OAK O 0 1 N N N 20.719 4.807 -4.761 2.989 0.466 -0.035 OAK 2N9 16 2N9 H1 H1 H 0 1 N N N 22.949 6.133 -2.617 5.176 1.639 -1.042 H1 2N9 17 2N9 H2 H2 H 0 1 N N N 22.592 4.396 -2.903 5.204 1.761 0.734 H2 2N9 18 2N9 H3 H3 H 0 1 N N N 23.267 5.404 -4.228 6.356 0.693 -0.103 H3 2N9 19 2N9 H4 H4 H 0 1 N N N 15.876 -0.098 -0.291 -5.362 1.054 -0.039 H4 2N9 20 2N9 H5 H5 H 0 1 N N N 17.999 0.086 0.959 -5.010 -1.377 -0.100 H5 2N9 21 2N9 H6 H6 H 0 1 N N N 15.685 0.871 -2.555 -3.473 2.589 0.037 H6 2N9 22 2N9 H7 H7 H 0 1 N N N 19.935 1.236 -0.058 -2.755 -2.308 -0.079 H7 2N9 23 2N9 H8 H8 H 0 1 N N N 18.576 3.205 -5.411 1.107 2.122 0.098 H8 2N9 24 2N9 H9 H9 H 0 1 N N N 21.182 6.764 -4.254 4.478 -0.734 -0.867 H9 2N9 25 2N9 H10 H10 H 0 1 N N N 20.507 5.756 -2.929 4.505 -0.612 0.908 H10 2N9 26 2N9 H11 H11 H 0 1 N N N 21.013 2.008 -0.904 -0.964 -2.865 -0.125 H11 2N9 27 2N9 H12 H12 H 0 1 N N N 21.840 2.004 -2.312 0.680 -2.575 0.068 H12 2N9 28 # 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 2N9 OAK CAL SING N N 1 2N9 OAK CAI SING N N 2 2N9 CAH NAJ DOUB Y N 3 2N9 CAH CAN SING Y N 4 2N9 OAC CAL DOUB N N 5 2N9 CAL CAN SING N N 6 2N9 NAJ CAO SING Y N 7 2N9 CAI CAA SING N N 8 2N9 CAN CAM DOUB Y N 9 2N9 CAO CAF DOUB Y N 10 2N9 CAO CAP SING Y N 11 2N9 CAM CAP SING Y N 12 2N9 CAM NAB SING N N 13 2N9 CAF CAD SING Y N 14 2N9 CAP CAG DOUB Y N 15 2N9 CAD CAE DOUB Y N 16 2N9 CAG CAE SING Y N 17 2N9 CAA H1 SING N N 18 2N9 CAA H2 SING N N 19 2N9 CAA H3 SING N N 20 2N9 CAD H4 SING N N 21 2N9 CAE H5 SING N N 22 2N9 CAF H6 SING N N 23 2N9 CAG H7 SING N N 24 2N9 CAH H8 SING N N 25 2N9 CAI H9 SING N N 26 2N9 CAI H10 SING N N 27 2N9 NAB H11 SING N N 28 2N9 NAB H12 SING N N 29 # 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 2N9 SMILES ACDLabs 12.01 "O=C(OCC)c1c(c2ccccc2nc1)N" 2N9 InChI InChI 1.03 "InChI=1S/C12H12N2O2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3,(H2,13,14)" 2N9 InChIKey InChI 1.03 IEJDBXDYSPBDTO-UHFFFAOYSA-N 2N9 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1cnc2ccccc2c1N" 2N9 SMILES CACTVS 3.385 "CCOC(=O)c1cnc2ccccc2c1N" 2N9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cnc2ccccc2c1N" 2N9 SMILES "OpenEye OEToolkits" 1.7.6 "CCOC(=O)c1cnc2ccccc2c1N" # 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 2N9 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 4-aminoquinoline-3-carboxylate" 2N9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "ethyl 4-azanylquinoline-3-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 2N9 "Create component" 2013-12-10 RCSB 2N9 "Initial release" 2013-12-18 RCSB #