data_EQX # _chem_comp.id EQX _chem_comp.name "4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-06-19 _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 314.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EQX _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 6LRJ _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 EQX C4 C1 C 0 1 Y N N 33.060 -21.676 6.849 -3.373 0.918 0.004 C4 EQX 1 EQX C14 C2 C 0 1 N N N 36.598 -20.864 0.911 6.436 0.384 0.000 C14 EQX 2 EQX C5 C3 C 0 1 Y N N 34.101 -22.616 6.698 -2.191 1.694 -0.001 C5 EQX 3 EQX C6 C4 C 0 1 Y N N 33.898 -23.944 7.089 -2.289 3.088 -0.004 C6 EQX 4 EQX C11 C5 C 0 1 N N N 38.308 -21.259 3.507 2.737 -0.519 0.000 C11 EQX 5 EQX C7 C6 C 0 1 Y N N 33.309 -20.329 6.439 -3.236 -0.542 0.002 C7 EQX 6 EQX C8 C7 C 0 1 Y N N 35.470 -21.035 5.691 -0.883 -0.233 0.001 C8 EQX 7 EQX C9 C8 C 0 1 Y N N 33.332 -18.222 5.961 -3.415 -2.698 -0.002 C9 EQX 8 EQX C10 C9 C 0 1 N N N 32.922 -16.799 5.817 -4.041 -4.069 -0.003 C10 EQX 9 EQX C12 C10 C 0 1 N N N 37.967 -19.936 2.886 3.957 0.366 0.001 C12 EQX 10 EQX C13 C11 C 0 1 N N N 37.760 -20.008 1.389 5.217 -0.501 -0.000 C13 EQX 11 EQX N1 N1 N 0 1 Y N N 34.505 -20.042 5.877 -1.970 -1.063 0.000 N1 EQX 12 EQX N2 N2 N 0 1 Y N N 35.323 -22.243 6.149 -0.988 1.070 -0.002 N2 EQX 13 EQX C3 C12 C 0 1 Y N N 31.840 -22.085 7.400 -4.617 1.544 0.005 C3 EQX 14 EQX N3 N3 N 0 1 Y N N 32.567 -19.187 6.498 -4.084 -1.549 0.000 N3 EQX 15 EQX C1 C13 C 0 1 Y N N 32.694 -24.320 7.622 -3.528 3.686 -0.003 C1 EQX 16 EQX C2 C14 C 0 1 Y N N 31.665 -23.400 7.781 -4.687 2.920 0.001 C2 EQX 17 EQX N4 N4 N 0 1 Y N N 34.521 -18.704 5.570 -2.128 -2.456 0.002 N4 EQX 18 EQX N5 N5 N 0 1 N N N 36.580 -20.690 5.003 0.372 -0.793 0.000 N5 EQX 19 EQX N6 N6 N 0 1 N N N 37.516 -21.594 4.537 1.506 0.030 0.001 N6 EQX 20 EQX O1 O1 O 0 1 N N N 36.319 -20.850 -0.306 6.310 1.586 0.001 O1 EQX 21 EQX O2 O2 O 0 1 N N N 35.981 -21.548 1.749 7.662 -0.162 -0.000 O2 EQX 22 EQX O3 O3 O 0 1 N N N 39.227 -21.973 3.112 2.863 -1.725 -0.001 O3 EQX 23 EQX H1 H1 H 0 1 N N N 34.689 -24.670 6.971 -1.395 3.694 -0.008 H1 EQX 24 EQX H2 H2 H 0 1 N N N 33.737 -16.228 5.349 -4.193 -4.398 -1.031 H2 EQX 25 EQX H3 H3 H 0 1 N N N 32.023 -16.739 5.186 -3.383 -4.770 0.510 H3 EQX 26 EQX H4 H4 H 0 1 N N N 32.703 -16.379 6.810 -5.001 -4.030 0.512 H4 EQX 27 EQX H5 H5 H 0 1 N N N 38.788 -19.233 3.091 3.949 0.997 -0.889 H5 EQX 28 EQX H6 H6 H 0 1 N N N 37.041 -19.563 3.348 3.949 0.995 0.891 H6 EQX 29 EQX H7 H7 H 0 1 N N N 38.680 -20.412 0.942 5.224 -1.130 -0.891 H7 EQX 30 EQX H8 H8 H 0 1 N N N 37.594 -18.984 1.024 5.225 -1.131 0.889 H8 EQX 31 EQX H9 H9 H 0 1 N N N 31.038 -21.373 7.527 -5.522 0.954 0.008 H9 EQX 32 EQX H10 H10 H 0 1 N N N 32.542 -25.346 7.923 -3.601 4.763 -0.005 H10 EQX 33 EQX H11 H11 H 0 1 N N N 30.723 -23.716 8.205 -5.651 3.407 0.001 H11 EQX 34 EQX H12 H12 H 0 1 N N N 37.083 -20.063 5.598 0.473 -1.758 -0.001 H12 EQX 35 EQX H13 H13 H 0 1 N N N 37.603 -22.493 4.965 1.405 0.995 0.002 H13 EQX 36 EQX H14 H14 H 0 1 N N N 35.291 -22.035 1.314 8.414 0.446 -0.000 H14 EQX 37 # # 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 EQX O1 C14 DOUB N N 1 EQX C14 C13 SING N N 2 EQX C14 O2 SING N N 3 EQX C13 C12 SING N N 4 EQX C12 C11 SING N N 5 EQX O3 C11 DOUB N N 6 EQX C11 N6 SING N N 7 EQX N6 N5 SING N N 8 EQX N5 C8 SING N N 9 EQX N4 N1 SING Y N 10 EQX N4 C9 DOUB Y N 11 EQX C8 N1 SING Y N 12 EQX C8 N2 DOUB Y N 13 EQX C10 C9 SING N N 14 EQX N1 C7 SING Y N 15 EQX C9 N3 SING Y N 16 EQX N2 C5 SING Y N 17 EQX C7 N3 DOUB Y N 18 EQX C7 C4 SING Y N 19 EQX C5 C4 DOUB Y N 20 EQX C5 C6 SING Y N 21 EQX C4 C3 SING Y N 22 EQX C6 C1 DOUB Y N 23 EQX C3 C2 DOUB Y N 24 EQX C1 C2 SING Y N 25 EQX C6 H1 SING N N 26 EQX C10 H2 SING N N 27 EQX C10 H3 SING N N 28 EQX C10 H4 SING N N 29 EQX C12 H5 SING N N 30 EQX C12 H6 SING N N 31 EQX C13 H7 SING N N 32 EQX C13 H8 SING N N 33 EQX C3 H9 SING N N 34 EQX C1 H10 SING N N 35 EQX C2 H11 SING N N 36 EQX N5 H12 SING N N 37 EQX N6 H13 SING N N 38 EQX O2 H14 SING N N 39 # # 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 EQX InChI InChI 1.03 "InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23)" EQX InChIKey InChI 1.03 JYHOPYYRJYRCCN-UHFFFAOYSA-N EQX SMILES_CANONICAL CACTVS 3.385 "Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1" EQX SMILES CACTVS 3.385 "Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1" EQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O" EQX SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O" # _pdbx_chem_comp_identifier.comp_id EQX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic 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 EQX "Create component" 2020-01-21 PDBJ EQX "Initial release" 2020-06-24 RCSB ##