data_BNU # _chem_comp.id BNU _chem_comp.name "6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Br N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-05 _chem_comp.pdbx_modified_date 2013-03-29 _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 380.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNU _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 3VVP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BNU BR BR BR 0 0 N N N -120.416 46.841 3.069 2.326 2.477 -0.132 BR BNU 1 BNU CAP CAP C 0 1 Y N N -121.801 47.865 2.332 0.963 1.170 -0.027 CAP BNU 2 BNU CAF CAF C 0 1 Y N N -121.728 47.961 0.939 -0.347 1.554 -0.039 CAF BNU 3 BNU CAT CAT C 0 1 Y N N -122.678 48.662 0.243 -1.354 0.588 0.032 CAT BNU 4 BNU CAS CAS C 0 1 N N N -122.570 48.745 -1.128 -2.776 0.970 0.021 CAS BNU 5 BNU OAC OAC O 0 1 N N N -121.633 48.176 -1.691 -3.119 2.138 -0.051 OAC BNU 6 BNU CAQ CAQ C 0 1 N N N -123.542 49.460 -1.842 -3.766 -0.116 0.100 CAQ BNU 7 BNU CAO CAO C 0 1 N N N -123.501 49.599 -3.236 -5.205 0.183 0.093 CAO BNU 8 BNU OAD OAD O 0 1 N N N -122.555 49.143 -3.915 -6.014 -0.722 0.158 OAD BNU 9 BNU OAB OAB O 0 1 N N N -124.403 50.227 -3.797 -5.628 1.460 0.016 OAB BNU 10 BNU CAH CAH C 0 1 N N N -124.575 50.079 -1.137 -3.322 -1.420 0.179 CAH BNU 11 BNU NAW NAW N 0 1 N N N -124.638 49.975 0.255 -2.018 -1.730 0.187 NAW BNU 12 BNU CAI CAI C 0 1 N N N -125.716 50.606 1.030 -1.633 -3.141 0.274 CAI BNU 13 BNU CAA CAA C 0 1 N N N -127.054 50.217 0.445 -1.512 -3.724 -1.136 CAA BNU 14 BNU CAU CAU C 0 1 Y N N -123.710 49.279 0.914 -1.024 -0.777 0.116 CAU BNU 15 BNU CAG CAG C 0 1 Y N N -123.799 49.186 2.293 0.314 -1.152 0.128 CAG BNU 16 BNU CAR CAR C 0 1 Y N N -122.867 48.471 3.048 1.301 -0.182 0.056 CAR BNU 17 BNU NAV NAV N 0 1 N N N -123.081 48.494 4.388 2.641 -0.559 0.061 NAV BNU 18 BNU CAL CAL C 0 1 N N N -122.085 48.291 5.459 3.002 -1.204 1.332 CAL BNU 19 BNU CAJ CAJ C 0 1 N N N -121.638 49.690 5.917 4.497 -1.531 1.328 CAJ BNU 20 BNU NAN NAN N 0 1 N N N -122.811 50.421 6.433 4.801 -2.409 0.191 NAN BNU 21 BNU CAK CAK C 0 1 N N N -123.838 50.574 5.379 4.440 -1.765 -1.080 CAK BNU 22 BNU CAM CAM C 0 1 N N N -124.286 49.204 4.932 2.945 -1.438 -1.077 CAM BNU 23 BNU H1 H1 H 0 1 N N N -120.919 47.480 0.409 -0.604 2.601 -0.103 H1 BNU 24 BNU H2 H2 H 0 1 N N N -124.226 50.271 -4.729 -6.583 1.607 0.015 H2 BNU 25 BNU H3 H3 H 0 1 N N N -125.329 50.641 -1.669 -4.048 -2.217 0.237 H3 BNU 26 BNU H4 H4 H 0 1 N N N -125.661 50.269 2.076 -0.674 -3.225 0.785 H4 BNU 27 BNU H5 H5 H 0 1 N N N -125.603 51.700 0.991 -2.391 -3.691 0.831 H5 BNU 28 BNU H6 H6 H 0 1 N N N -127.860 50.690 1.026 -1.225 -4.773 -1.071 H6 BNU 29 BNU H7 H7 H 0 1 N N N -127.109 50.554 -0.601 -2.470 -3.640 -1.647 H7 BNU 30 BNU H8 H8 H 0 1 N N N -127.167 49.124 0.484 -0.753 -3.173 -1.692 H8 BNU 31 BNU H9 H9 H 0 1 N N N -124.614 49.681 2.800 0.584 -2.195 0.192 H9 BNU 32 BNU H10 H10 H 0 1 N N N -122.538 47.744 6.299 2.779 -0.529 2.158 H10 BNU 33 BNU H11 H11 H 0 1 N N N -121.224 47.725 5.074 2.429 -2.124 1.449 H11 BNU 34 BNU H12 H12 H 0 1 N N N -120.883 49.595 6.712 5.071 -0.608 1.239 H12 BNU 35 BNU H13 H13 H 0 1 N N N -121.207 50.237 5.066 4.761 -2.035 2.258 H13 BNU 36 BNU H14 H14 H 0 1 N N N -122.523 51.327 6.744 4.338 -3.301 0.288 H14 BNU 37 BNU H16 H16 H 0 1 N N N -123.412 51.120 4.525 5.014 -0.845 -1.197 H16 BNU 38 BNU H17 H17 H 0 1 N N N -124.698 51.132 5.779 4.664 -2.440 -1.906 H17 BNU 39 BNU H18 H18 H 0 1 N N N -125.054 49.296 4.149 2.372 -2.361 -0.987 H18 BNU 40 BNU H19 H19 H 0 1 N N N -124.698 48.646 5.786 2.681 -0.934 -2.006 H19 BNU 41 # 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 BNU OAD CAO DOUB N N 1 BNU OAB CAO SING N N 2 BNU CAO CAQ SING N N 3 BNU CAQ CAH DOUB N N 4 BNU CAQ CAS SING N N 5 BNU OAC CAS DOUB N N 6 BNU CAH NAW SING N N 7 BNU CAS CAT SING N N 8 BNU CAT CAU DOUB Y N 9 BNU CAT CAF SING Y N 10 BNU NAW CAU SING N N 11 BNU NAW CAI SING N N 12 BNU CAA CAI SING N N 13 BNU CAU CAG SING Y N 14 BNU CAF CAP DOUB Y N 15 BNU CAG CAR DOUB Y N 16 BNU CAP CAR SING Y N 17 BNU CAP BR SING N N 18 BNU CAR NAV SING N N 19 BNU NAV CAM SING N N 20 BNU NAV CAL SING N N 21 BNU CAM CAK SING N N 22 BNU CAK NAN SING N N 23 BNU CAL CAJ SING N N 24 BNU CAJ NAN SING N N 25 BNU CAF H1 SING N N 26 BNU OAB H2 SING N N 27 BNU CAH H3 SING N N 28 BNU CAI H4 SING N N 29 BNU CAI H5 SING N N 30 BNU CAA H6 SING N N 31 BNU CAA H7 SING N N 32 BNU CAA H8 SING N N 33 BNU CAG H9 SING N N 34 BNU CAL H10 SING N N 35 BNU CAL H11 SING N N 36 BNU CAJ H12 SING N N 37 BNU CAJ H13 SING N N 38 BNU NAN H14 SING N N 39 BNU CAK H16 SING N N 40 BNU CAK H17 SING N N 41 BNU CAM H18 SING N N 42 BNU CAM H19 SING N N 43 # 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 BNU SMILES ACDLabs 12.01 "O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC" BNU InChI InChI 1.03 "InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)" BNU InChIKey InChI 1.03 DAPHRWWQHCSXBW-UHFFFAOYSA-N BNU SMILES_CANONICAL CACTVS 3.370 "CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3" BNU SMILES CACTVS 3.370 "CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3" BNU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O" BNU SMILES "OpenEye OEToolkits" 1.7.6 "CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O" # 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 BNU "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid" BNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-bromanyl-1-ethyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNU "Create component" 2012-09-05 PDBJ BNU "Initial release" 2013-04-03 RCSB #