data_CQZ # _chem_comp.id CQZ _chem_comp.name "2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-03 _chem_comp.pdbx_modified_date 2018-12-07 _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 196.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CQZ _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 6F5R _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 CQZ CAA C1 C 0 1 Y N N -3.781 -10.633 -17.739 -0.757 -0.080 0.005 CAA CQZ 1 CQZ CAB C2 C 0 1 Y N N -4.825 -9.731 -17.899 -0.102 1.147 0.001 CAB CQZ 2 CQZ CAC C3 C 0 1 Y N N -2.499 -10.368 -18.239 -2.153 -0.100 0.002 CAC CQZ 3 CQZ CAE C4 C 0 1 Y N N -2.303 -9.172 -18.905 -2.832 1.124 -0.001 CAE CQZ 4 CQZ CAF C5 C 0 1 Y N N -3.353 -8.286 -19.044 -2.106 2.297 0.001 CAF CQZ 5 CQZ CAG C6 C 0 1 N N N -1.453 -11.311 -18.067 -2.895 -1.382 -0.000 CAG CQZ 6 CQZ CAK C7 C 0 1 N N N -6.545 -11.302 -16.931 2.054 -0.065 0.001 CAK CQZ 7 CQZ CAL C8 C 0 1 N N N -7.432 -12.053 -17.979 3.550 0.255 -0.002 CAL CQZ 8 CQZ CAM C9 C 0 1 N N N -7.626 -13.630 -17.753 4.350 -1.050 0.001 CAM CQZ 9 CQZ NAD N1 N 0 1 Y N N -4.558 -8.590 -18.555 -0.787 2.279 -0.001 NAD CQZ 10 CQZ NAJ N2 N 0 1 N N N -6.073 -9.986 -17.409 1.288 1.184 -0.001 NAJ CQZ 11 CQZ OAH O1 O 0 1 N N N -1.752 -12.476 -17.858 -4.241 -1.380 -0.004 OAH CQZ 12 CQZ OAI O2 O 0 1 N N N -0.272 -11.036 -18.115 -2.289 -2.434 0.001 OAI CQZ 13 CQZ OAN O3 O 0 1 N N N -8.166 -14.378 -18.936 5.748 -0.751 -0.002 OAN CQZ 14 CQZ H1 H1 H 0 1 N N N -3.962 -11.561 -17.217 -0.196 -1.003 0.006 H1 CQZ 15 CQZ H2 H2 H 0 1 N N N -1.333 -8.932 -19.315 -3.912 1.150 -0.004 H2 CQZ 16 CQZ H3 H3 H 0 1 N N N -3.199 -7.344 -19.550 -2.625 3.244 -0.001 H3 CQZ 17 CQZ H4 H4 H 0 1 N N N -7.136 -11.151 -16.016 1.805 -0.646 -0.887 H4 CQZ 18 CQZ H5 H5 H 0 1 N N N -5.669 -11.926 -16.702 1.807 -0.641 0.893 H5 CQZ 19 CQZ H6 H6 H 0 1 N N N -6.973 -11.911 -18.969 3.797 0.830 -0.893 H6 CQZ 20 CQZ H7 H7 H 0 1 N N N -8.429 -11.588 -17.967 3.799 0.835 0.887 H7 CQZ 21 CQZ H8 H8 H 0 1 N N N -8.322 -13.771 -16.913 4.103 -1.626 0.893 H8 CQZ 22 CQZ H9 H9 H 0 1 N N N -6.647 -14.061 -17.495 4.101 -1.630 -0.887 H9 CQZ 23 CQZ H10 H10 H 0 1 N N N -6.187 -9.365 -16.634 1.750 2.036 -0.004 H10 CQZ 24 CQZ H11 H11 H 0 1 N N N -0.961 -12.994 -17.764 -4.682 -2.241 -0.005 H11 CQZ 25 CQZ H12 H12 H 0 1 N N N -8.249 -15.299 -18.718 6.317 -1.533 -0.000 H12 CQZ 26 # 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 CQZ CAF CAE DOUB Y N 1 CQZ CAF NAD SING Y N 2 CQZ OAN CAM SING N N 3 CQZ CAE CAC SING Y N 4 CQZ NAD CAB DOUB Y N 5 CQZ CAC CAG SING N N 6 CQZ CAC CAA DOUB Y N 7 CQZ OAI CAG DOUB N N 8 CQZ CAG OAH SING N N 9 CQZ CAL CAM SING N N 10 CQZ CAL CAK SING N N 11 CQZ CAB CAA SING Y N 12 CQZ CAB NAJ SING N N 13 CQZ NAJ CAK SING N N 14 CQZ CAA H1 SING N N 15 CQZ CAE H2 SING N N 16 CQZ CAF H3 SING N N 17 CQZ CAK H4 SING N N 18 CQZ CAK H5 SING N N 19 CQZ CAL H6 SING N N 20 CQZ CAL H7 SING N N 21 CQZ CAM H8 SING N N 22 CQZ CAM H9 SING N N 23 CQZ NAJ H10 SING N N 24 CQZ OAH H11 SING N N 25 CQZ OAN H12 SING N N 26 # 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 CQZ InChI InChI 1.03 "InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)" CQZ InChIKey InChI 1.03 FWYOTGNTHMHGFK-UHFFFAOYSA-N CQZ SMILES_CANONICAL CACTVS 3.385 "OCCCNc1cc(ccn1)C(O)=O" CQZ SMILES CACTVS 3.385 "OCCCNc1cc(ccn1)C(O)=O" CQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1C(=O)O)NCCCO" CQZ SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(cc1C(=O)O)NCCCO" # 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 CQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-oxidanylpropylamino)pyridine-4-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 CQZ "Create component" 2017-12-03 RCSB CQZ "Initial release" 2018-12-12 RCSB #