data_MX5 # _chem_comp.id MX5 _chem_comp.name "{1-[4-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "{N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-02 _chem_comp.pdbx_modified_date 2023-11-03 _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 305.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MX5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C2Z _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 MX5 C1 C1 C 0 1 Y N N N N N -14.229 42.442 38.565 4.588 -0.611 0.090 C1 MX5 1 MX5 C2 C2 C 0 1 N N N N N N -14.831 42.531 37.153 4.536 -2.116 0.059 C2 MX5 2 MX5 N20 N20 N 0 1 N N N Y Y N -9.619 34.891 38.739 -3.766 2.136 -0.093 N20 MX5 3 MX5 C4 C4 C 0 1 Y N N N N N -13.100 42.267 41.173 4.750 2.158 0.150 C4 MX5 4 MX5 C5 C5 C 0 1 Y N N N N N -13.995 43.326 40.859 5.895 1.393 0.278 C5 MX5 5 MX5 C6 C6 C 0 1 Y N N N N N -14.559 43.413 39.556 5.814 0.014 0.248 C6 MX5 6 MX5 C7 C7 C 0 1 Y N N N N N -13.323 41.355 38.860 3.441 0.157 -0.041 C7 MX5 7 MX5 C9 C9 C 0 1 N N N N N N -12.255 38.031 36.957 -0.279 -0.349 -0.369 C9 MX5 8 MX5 C10 C10 C 0 1 N N N N N N -11.633 36.703 37.507 -1.381 0.701 -0.209 C10 MX5 9 MX5 C11 C11 C 0 1 N N N N N N -10.345 36.285 36.803 -2.716 0.081 -0.534 C11 MX5 10 MX5 C15 C15 C 0 1 N N N N N N -12.580 39.052 38.061 1.056 0.270 -0.044 C15 MX5 11 MX5 C12 C12 C 0 1 N N N N N N -8.235 35.050 36.667 -5.136 0.221 -0.776 C12 MX5 12 MX5 C13 C13 C 0 1 N N N N N N -7.008 34.992 37.527 -5.739 -0.359 0.477 C13 MX5 13 MX5 C14 C14 C 0 1 N N N N N N -13.158 40.798 36.367 2.123 -1.881 -0.513 C14 MX5 14 MX5 N2 N2 N 0 1 N N N N N N -9.450 35.444 37.408 -3.838 0.823 -0.461 N2 MX5 15 MX5 N3 N3 N 0 1 N N N N N N -13.005 40.369 37.794 2.186 -0.449 -0.190 N3 MX5 16 MX5 O4 O4 O 0 1 N N N N N N -12.439 38.618 39.203 1.113 1.417 0.348 O4 MX5 17 MX5 O6 O6 O 0 1 N N N N N N -10.146 36.722 35.669 -2.780 -1.085 -0.861 O6 MX5 18 MX5 O7 O7 O 0 1 N N N N N N -6.748 35.838 38.366 -5.146 -0.277 1.527 O7 MX5 19 MX5 C19 C19 C 0 1 N N N N N N -13.667 42.255 36.155 3.128 -2.610 0.389 C19 MX5 20 MX5 O8 O8 O 0 1 N N N N N N -6.203 33.957 37.305 -6.935 -0.966 0.428 O8 MX5 21 MX5 C24 C24 C 0 1 Y N N N N N -12.765 41.293 40.187 3.525 1.543 -0.006 C24 MX5 22 MX5 H2C1 1H2C H 0 0 N N N N N N -15.278 43.520 36.975 5.238 -2.515 0.791 H2C1 MX5 23 MX5 H2C2 2H2C H 0 0 N N N N N N -15.629 41.785 37.028 4.817 -2.465 -0.935 H2C2 MX5 24 MX5 H201 1H20 H 0 0 N N N Y Y N -8.847 35.163 39.313 -2.792 2.337 0.075 H201 MX5 25 MX5 H202 2H20 H 0 0 N Y N Y Y N -9.658 33.893 38.683 -4.040 2.679 -0.899 H202 MX5 26 MX5 H4 H4 H 0 1 N N N N N N -12.672 42.200 42.162 4.816 3.236 0.173 H4 MX5 27 MX5 H5 H5 H 0 1 N N N N N N -14.246 44.063 41.608 6.854 1.874 0.401 H5 MX5 28 MX5 H6 H6 H 0 1 N N N N N N -15.239 44.217 39.316 6.711 -0.579 0.348 H6 MX5 29 MX5 H9C1 1H9C H 0 0 N N N N N N -13.202 37.770 36.462 -0.468 -1.181 0.310 H9C1 MX5 30 MX5 H9C2 2H9C H 0 0 N N N N N N -11.532 38.489 36.266 -0.270 -0.713 -1.396 H9C2 MX5 31 MX5 H101 1H10 H 0 0 N Y N N N N -12.370 35.905 37.330 -1.191 1.532 -0.888 H101 MX5 32 MX5 H102 2H10 H 0 0 N N N N N N -11.406 36.850 38.573 -1.389 1.065 0.818 H102 MX5 33 MX5 H121 1H12 H 0 0 N N N N N N -8.406 34.038 36.271 -5.802 0.983 -1.181 H121 MX5 34 MX5 H122 2H12 H 0 0 N N N N N N -8.063 35.790 35.871 -5.000 -0.571 -1.513 H122 MX5 35 MX5 H141 1H14 H 0 0 N N N N N N -13.924 40.140 35.931 1.118 -2.258 -0.326 H141 MX5 36 MX5 H142 2H14 H 0 0 N N N N N N -12.170 40.720 35.890 2.387 -2.035 -1.559 H142 MX5 37 MX5 H191 1H19 H 0 0 N N N N N N -12.847 42.966 36.332 2.902 -2.397 1.434 H191 MX5 38 MX5 H192 2H19 H 0 0 N N N N N N -14.028 42.375 35.123 3.067 -3.683 0.211 H192 MX5 39 MX5 H8 H8 H 0 1 N N N N N N -5.452 34.010 37.884 -7.322 -1.338 1.233 H8 MX5 40 MX5 H24 H24 H 0 1 N N N N N N -12.082 40.496 40.439 2.630 2.140 -0.106 H24 MX5 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 MX5 C1 C2 SING N N 1 MX5 C1 C6 DOUB Y N 2 MX5 C1 C7 SING Y N 3 MX5 C2 C19 SING N N 4 MX5 C2 H2C1 SING N N 5 MX5 C2 H2C2 SING N N 6 MX5 N20 N2 SING N N 7 MX5 N20 H201 SING N N 8 MX5 N20 H202 SING N N 9 MX5 C4 C5 DOUB Y N 10 MX5 C4 C24 SING Y N 11 MX5 C4 H4 SING N N 12 MX5 C5 C6 SING Y N 13 MX5 C5 H5 SING N N 14 MX5 C6 H6 SING N N 15 MX5 C7 N3 SING N N 16 MX5 C7 C24 DOUB Y N 17 MX5 C9 C10 SING N N 18 MX5 C9 C15 SING N N 19 MX5 C9 H9C1 SING N N 20 MX5 C9 H9C2 SING N N 21 MX5 C10 C11 SING N N 22 MX5 C10 H101 SING N N 23 MX5 C10 H102 SING N N 24 MX5 C11 N2 SING N N 25 MX5 C11 O6 DOUB N N 26 MX5 C15 N3 SING N N 27 MX5 C15 O4 DOUB N N 28 MX5 C12 C13 SING N N 29 MX5 C12 N2 SING N N 30 MX5 C12 H121 SING N N 31 MX5 C12 H122 SING N N 32 MX5 C13 O7 DOUB N N 33 MX5 C13 O8 SING N N 34 MX5 C14 N3 SING N N 35 MX5 C14 C19 SING N N 36 MX5 C14 H141 SING N N 37 MX5 C14 H142 SING N N 38 MX5 C19 H191 SING N N 39 MX5 C19 H192 SING N N 40 MX5 O8 H8 SING N N 41 MX5 C24 H24 SING N N 42 # 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 MX5 SMILES ACDLabs 10.04 "O=C(O)CN(N)C(=O)CCC(=O)N2c1ccccc1CCC2" MX5 SMILES_CANONICAL CACTVS 3.341 "NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12" MX5 SMILES CACTVS 3.341 "NN(CC(O)=O)C(=O)CCC(=O)N1CCCc2ccccc12" MX5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CCCN2C(=O)CCC(=O)N(CC(=O)O)N" MX5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)CCCN2C(=O)CCC(=O)N(CC(=O)O)N" MX5 InChI InChI 1.03 "InChI=1S/C15H19N3O4/c16-18(10-15(21)22)14(20)8-7-13(19)17-9-3-5-11-4-1-2-6-12(11)17/h1-2,4,6H,3,5,7-10,16H2,(H,21,22)" MX5 InChIKey InChI 1.03 YSHCCGXJNYTHDM-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 MX5 "SYSTEMATIC NAME" ACDLabs 10.04 "{1-[4-(3,4-dihydroquinolin-1(2H)-yl)-4-oxobutanoyl]hydrazino}acetic acid" MX5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxo-butanoyl]amino]ethanoic 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 MX5 "Create component" 2005-10-02 EBI MX5 "Modify descriptor" 2011-06-04 RCSB MX5 "Modify synonyms" 2021-03-13 RCSB MX5 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MX5 _pdbx_chem_comp_synonyms.name "{N-[(E)-4-(3,4-DIHYDRO-2H-QUINOLIN-1-YL)-4-OXO-BUT-2-ENOYL]-HYDRAZINO}-ACETIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #