data_HQ2 # _chem_comp.id HQ2 _chem_comp.name "8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-11 _chem_comp.pdbx_modified_date 2012-05-04 _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 273.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQ2 _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 3RVH _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 HQ2 NAA NAA N 0 1 Y N N -26.960 -20.277 -20.823 0.427 -2.223 0.007 NAA HQ2 1 HQ2 NAB NAB N 0 1 N N N -23.674 -18.910 -20.546 -2.424 -0.007 0.359 NAB HQ2 2 HQ2 NAC NAC N 0 1 N N N -21.606 -17.067 -19.835 -5.130 0.299 -0.470 NAC HQ2 3 HQ2 CAD CAD C 0 1 Y N N -27.956 -22.743 -23.340 3.844 -0.976 -0.202 CAD HQ2 4 HQ2 CAE CAE C 0 1 Y N N -26.754 -22.874 -24.017 3.659 0.393 -0.113 CAE HQ2 5 HQ2 CAF CAF C 0 1 Y N N -25.632 -22.154 -23.635 2.381 0.927 0.021 CAF HQ2 6 HQ2 CAG CAG C 0 1 Y N N -25.694 -21.257 -22.557 1.237 0.016 0.064 CAG HQ2 7 HQ2 CAH CAH C 0 1 Y N N -26.910 -21.127 -21.865 1.460 -1.378 -0.030 CAH HQ2 8 HQ2 CAI CAI C 0 1 Y N N -28.046 -21.876 -22.264 2.783 -1.855 -0.163 CAI HQ2 9 HQ2 CAJ CAJ C 0 1 Y N N -24.566 -20.527 -22.124 -0.072 0.495 0.198 CAJ HQ2 10 HQ2 CAK CAK C 0 1 Y N N -24.690 -19.653 -21.032 -1.102 -0.431 0.229 CAK HQ2 11 HQ2 CAL CAL C 0 1 Y N N -25.929 -19.564 -20.395 -0.805 -1.796 0.131 CAL HQ2 12 HQ2 CAM CAM C 0 1 N N N -24.336 -22.326 -24.409 2.183 2.380 0.117 CAM HQ2 13 HQ2 CAN CAN C 0 1 N N N -22.368 -18.982 -21.225 -2.780 0.943 -0.704 CAN HQ2 14 HQ2 CAO CAO C 0 1 N N N -21.272 -18.431 -20.288 -4.209 1.444 -0.480 CAO HQ2 15 HQ2 CAP CAP C 0 1 N N N -22.946 -17.000 -19.210 -4.774 -0.650 0.594 CAP HQ2 16 HQ2 CAQ CAQ C 0 1 N N N -24.021 -17.523 -20.184 -3.345 -1.151 0.370 CAQ HQ2 17 HQ2 OAR OAR O 0 1 N N N -29.237 -21.749 -21.593 3.011 -3.188 -0.255 OAR HQ2 18 HQ2 OAS OAS O 0 1 N N N -24.448 -22.784 -25.572 1.059 2.841 0.129 OAS HQ2 19 HQ2 OAT OAT O 0 1 N N N -23.265 -21.993 -23.853 3.250 3.202 0.192 OAT HQ2 20 HQ2 HNAC HNAC H 0 0 N N N -20.925 -16.779 -19.162 -6.087 0.606 -0.375 HNAC HQ2 21 HQ2 HAD HAD H 0 1 N N N -28.818 -23.314 -23.650 4.846 -1.365 -0.305 HAD HQ2 22 HQ2 HAE HAE H 0 1 N N N -26.690 -23.549 -24.857 4.514 1.053 -0.147 HAE HQ2 23 HQ2 HAJ HAJ H 0 1 N N N -23.617 -20.640 -22.628 -0.273 1.553 0.273 HAJ HQ2 24 HQ2 HAL HAL H 0 1 N N N -26.048 -18.908 -19.545 -1.612 -2.514 0.157 HAL HQ2 25 HQ2 HAN HAN H 0 1 N N N -22.143 -20.029 -21.478 -2.091 1.787 -0.683 HAN HQ2 26 HQ2 HANA HANA H 0 0 N N N -22.400 -18.381 -22.146 -2.717 0.445 -1.672 HANA HQ2 27 HQ2 HAO HAO H 0 1 N N N -20.316 -18.404 -20.831 -4.485 2.126 -1.284 HAO HQ2 28 HQ2 HAOA HAOA H 0 0 N N N -21.186 -19.089 -19.411 -4.265 1.965 0.476 HAOA HQ2 29 HQ2 HAP HAP H 0 1 N N N -22.951 -17.619 -18.301 -4.837 -0.153 1.562 HAP HQ2 30 HQ2 HAPA HAPA H 0 0 N N N -23.172 -15.955 -18.951 -5.463 -1.495 0.573 HAPA HQ2 31 HQ2 HAQ HAQ H 0 1 N N N -24.047 -16.895 -21.087 -3.289 -1.673 -0.586 HAQ HQ2 32 HQ2 HAQA HAQA H 0 0 N N N -25.009 -17.497 -19.701 -3.069 -1.834 1.174 HAQA HQ2 33 HQ2 HOAR HOAR H 0 0 N N N -29.138 -21.122 -20.886 3.149 -3.622 0.598 HOAR HQ2 34 HQ2 HOAT HOAT H 0 0 N N N -22.540 -22.140 -24.449 3.070 4.150 0.254 HOAT HQ2 35 # 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 HQ2 CAH NAA DOUB Y N 1 HQ2 NAA CAL SING Y N 2 HQ2 CAN NAB SING N N 3 HQ2 CAK NAB SING N N 4 HQ2 NAB CAQ SING N N 5 HQ2 CAO NAC SING N N 6 HQ2 NAC CAP SING N N 7 HQ2 NAC HNAC SING N N 8 HQ2 CAE CAD SING Y N 9 HQ2 CAD CAI DOUB Y N 10 HQ2 CAD HAD SING N N 11 HQ2 CAE CAF DOUB Y N 12 HQ2 CAE HAE SING N N 13 HQ2 CAM CAF SING N N 14 HQ2 CAF CAG SING Y N 15 HQ2 CAG CAJ DOUB Y N 16 HQ2 CAG CAH SING Y N 17 HQ2 CAI CAH SING Y N 18 HQ2 CAI OAR SING N N 19 HQ2 CAJ CAK SING Y N 20 HQ2 CAJ HAJ SING N N 21 HQ2 CAK CAL DOUB Y N 22 HQ2 CAL HAL SING N N 23 HQ2 OAS CAM DOUB N N 24 HQ2 CAM OAT SING N N 25 HQ2 CAN CAO SING N N 26 HQ2 CAN HAN SING N N 27 HQ2 CAN HANA SING N N 28 HQ2 CAO HAO SING N N 29 HQ2 CAO HAOA SING N N 30 HQ2 CAQ CAP SING N N 31 HQ2 CAP HAP SING N N 32 HQ2 CAP HAPA SING N N 33 HQ2 CAQ HAQ SING N N 34 HQ2 CAQ HAQA SING N N 35 HQ2 OAR HOAR SING N N 36 HQ2 OAT HOAT SING N N 37 # 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 HQ2 SMILES ACDLabs 12.01 "O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3" HQ2 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(O)c2ncc(cc12)N3CCNCC3" HQ2 SMILES CACTVS 3.370 "OC(=O)c1ccc(O)c2ncc(cc12)N3CCNCC3" HQ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(c2c(c1C(=O)O)cc(cn2)N3CCNCC3)O" HQ2 SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(c2c(c1C(=O)O)cc(cn2)N3CCNCC3)O" HQ2 InChI InChI 1.03 "InChI=1S/C14H15N3O3/c18-12-2-1-10(14(19)20)11-7-9(8-16-13(11)12)17-5-3-15-4-6-17/h1-2,7-8,15,18H,3-6H2,(H,19,20)" HQ2 InChIKey InChI 1.03 TUTIPJBLHAOGRW-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 HQ2 "SYSTEMATIC NAME" ACDLabs 12.01 "8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid" HQ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "8-oxidanyl-3-piperazin-1-yl-quinoline-5-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 HQ2 "Create component" 2011-05-11 RCSB HQ2 "Modify aromatic_flag" 2011-06-04 RCSB HQ2 "Modify descriptor" 2011-06-04 RCSB #