data_36G # _chem_comp.id 36G _chem_comp.name "N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-18 _chem_comp.pdbx_modified_date 2014-09-05 _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 282.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36G _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 4BO4 _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 36G CAF CAF C 0 1 N N N -29.008 -24.167 33.166 -1.264 -1.847 0.791 CAF 36G 1 36G CAE CAE C 0 1 N N N -28.391 -25.191 33.985 -2.219 -2.617 -0.131 CAE 36G 2 36G CAC CAC C 0 1 Y N N -26.484 -23.623 33.760 -3.651 -0.577 -0.076 CAC 36G 3 36G CAB CAB C 0 1 Y N N -25.125 -23.349 33.631 -4.847 0.058 -0.365 CAB 36G 4 36G CAA CAA C 0 1 Y N N -24.628 -22.065 33.453 -4.895 1.433 -0.489 CAA 36G 5 36G CAI CAI C 0 1 Y N N -25.527 -21.009 33.408 -3.746 2.185 -0.326 CAI 36G 6 36G CAJ CAJ C 0 1 Y N N -26.885 -21.268 33.523 -2.549 1.560 -0.039 CAJ 36G 7 36G CAK CAK C 0 1 Y N N -27.356 -22.572 33.721 -2.499 0.177 0.086 CAK 36G 8 36G CAO CAO C 0 1 N N N -29.590 -22.205 34.514 -0.118 0.249 0.257 CAO 36G 9 36G OAT OAT O 0 1 N N N -30.735 -22.645 34.497 -0.140 1.429 -0.033 OAT 36G 10 36G NAP NAP N 0 1 N N N -29.250 -21.036 35.122 1.060 -0.373 0.466 NAP 36G 11 36G CA0 CA0 C 0 1 N N N -26.898 -24.972 33.925 -3.635 -2.076 0.061 CA0 36G 12 36G CAQ CAQ C 0 1 Y N N -30.092 -20.207 35.775 2.262 0.317 0.259 CAQ 36G 13 36G CAU CAU C 0 1 Y N N -31.416 -20.402 36.119 2.310 1.694 0.415 CAU 36G 14 36G CAV CAV C 0 1 Y N N -32.058 -19.387 36.809 3.497 2.372 0.210 CAV 36G 15 36G CAW CAW C 0 1 Y N N -31.401 -18.209 37.149 4.638 1.681 -0.150 CAW 36G 16 36G CAS CAS C 0 1 Y N N -30.085 -18.012 36.810 4.599 0.308 -0.308 CAS 36G 17 36G CAR CAR C 0 1 Y N N -29.462 -19.030 36.119 3.414 -0.380 -0.099 CAR 36G 18 36G NAH NAH N 0 1 N N N -28.645 -22.895 33.834 -1.272 -0.439 0.369 NAH 36G 19 36G OAG OAG O 0 1 N N N -28.167 -19.003 35.719 3.375 -1.731 -0.248 OAG 36G 20 36G CAH CAH C 0 1 N N N -27.509 -17.734 35.761 4.594 -2.378 -0.616 CAH 36G 21 36G HAF1 HAF1 H 0 0 N N N -28.610 -24.196 32.141 -1.605 -1.924 1.823 HAF1 36G 22 36G HAF2 HAF2 H 0 0 N N N -30.100 -24.295 33.139 -0.257 -2.253 0.702 HAF2 36G 23 36G HAE1 HAE1 H 0 0 N N N -28.743 -25.106 35.024 -1.913 -2.481 -1.168 HAE1 36G 24 36G HAE2 HAE2 H 0 0 N N N -28.642 -26.188 33.594 -2.195 -3.677 0.123 HAE2 36G 25 36G HA01 HA01 H 0 0 N N N -26.462 -25.348 34.862 -4.292 -2.513 -0.691 HA01 36G 26 36G HA02 HA02 H 0 0 N N N -26.504 -25.553 33.078 -3.994 -2.351 1.053 HA02 36G 27 36G HAB HAB H 0 1 N N N -24.427 -24.172 33.671 -5.747 -0.525 -0.493 HAB 36G 28 36G HAA HAA H 0 1 N N N -23.567 -21.892 33.352 -5.831 1.921 -0.715 HAA 36G 29 36G HAI HAI H 0 1 N N N -25.173 -19.996 33.285 -3.785 3.260 -0.423 HAI 36G 30 36G HAJ HAJ H 0 1 N N N -27.589 -20.452 33.459 -1.651 2.147 0.089 HAJ 36G 31 36G HAP HAP H 0 1 N N N -28.288 -20.766 35.081 1.075 -1.297 0.760 HAP 36G 32 36G HAU HAU H 0 1 N N N -31.932 -21.314 35.859 1.419 2.237 0.696 HAU 36G 33 36G HAV HAV H 0 1 N N N -33.093 -19.513 37.090 3.532 3.445 0.332 HAV 36G 34 36G HAW HAW H 0 1 N N N -31.933 -17.439 37.687 5.564 2.215 -0.310 HAW 36G 35 36G HAS HAS H 0 1 N N N -29.563 -17.104 37.072 5.492 -0.229 -0.590 HAS 36G 36 36G HAH1 HAH1 H 0 0 N N N -26.471 -17.847 35.414 4.424 -3.452 -0.701 HAH1 36G 37 36G HAH2 HAH2 H 0 0 N N N -28.039 -17.025 35.108 4.938 -1.988 -1.574 HAH2 36G 38 36G HAH3 HAH3 H 0 0 N N N -27.511 -17.354 36.793 5.350 -2.190 0.146 HAH3 36G 39 # 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 36G CAF CAE SING N N 1 36G CAF NAH SING N N 2 36G CAE CA0 SING N N 3 36G CAC CAB SING Y N 4 36G CAC CAK DOUB Y N 5 36G CAC CA0 SING N N 6 36G CAB CAA DOUB Y N 7 36G CAA CAI SING Y N 8 36G CAI CAJ DOUB Y N 9 36G CAJ CAK SING Y N 10 36G CAK NAH SING N N 11 36G CAO OAT DOUB N N 12 36G CAO NAP SING N N 13 36G CAO NAH SING N N 14 36G NAP CAQ SING N N 15 36G CAQ CAU SING Y N 16 36G CAQ CAR DOUB Y N 17 36G CAU CAV DOUB Y N 18 36G CAV CAW SING Y N 19 36G CAW CAS DOUB Y N 20 36G CAS CAR SING Y N 21 36G CAR OAG SING N N 22 36G OAG CAH SING N N 23 36G CAF HAF1 SING N N 24 36G CAF HAF2 SING N N 25 36G CAE HAE1 SING N N 26 36G CAE HAE2 SING N N 27 36G CA0 HA01 SING N N 28 36G CA0 HA02 SING N N 29 36G CAB HAB SING N N 30 36G CAA HAA SING N N 31 36G CAI HAI SING N N 32 36G CAJ HAJ SING N N 33 36G NAP HAP SING N N 34 36G CAU HAU SING N N 35 36G CAV HAV SING N N 36 36G CAW HAW SING N N 37 36G CAS HAS SING N N 38 36G CAH HAH1 SING N N 39 36G CAH HAH2 SING N N 40 36G CAH HAH3 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 36G SMILES ACDLabs 12.01 "O=C(Nc1ccccc1OC)N3c2ccccc2CCC3" 36G InChI InChI 1.03 "InChI=1S/C17H18N2O2/c1-21-16-11-5-3-9-14(16)18-17(20)19-12-6-8-13-7-2-4-10-15(13)19/h2-5,7,9-11H,6,8,12H2,1H3,(H,18,20)" 36G InChIKey InChI 1.03 VGJHYDGTJKYGLB-UHFFFAOYSA-N 36G SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1NC(=O)N2CCCc3ccccc23" 36G SMILES CACTVS 3.385 "COc1ccccc1NC(=O)N2CCCc3ccccc23" 36G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccccc1NC(=O)N2CCCc3c2cccc3" 36G SMILES "OpenEye OEToolkits" 1.9.2 "COc1ccccc1NC(=O)N2CCCc3c2cccc3" # 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 36G "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methoxyphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide" 36G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(2-methoxyphenyl)-3,4-dihydro-2H-quinoline-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36G "Create component" 2013-05-18 EBI 36G "Initial release" 2013-09-18 RCSB 36G "Modify descriptor" 2014-09-05 RCSB #