data_M4H # _chem_comp.id M4H _chem_comp.name "5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-04-10 _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 353.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4H _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 6SZV _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.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 M4H C5 C1 C 0 1 N N N 107.892 162.591 100.259 1.045 0.393 -0.670 C5 M4H 1 M4H C6 C2 C 0 1 N N N 108.385 161.644 99.369 2.261 0.861 -0.212 C6 M4H 2 M4H C7 C3 C 0 1 N N N 109.138 160.454 99.891 2.459 2.291 0.076 C7 M4H 3 M4H C3 C4 C 0 1 N N N 106.977 163.932 98.563 1.862 -1.826 -0.754 C3 M4H 4 M4H C2 C5 C 0 1 N N N 107.408 163.085 97.549 3.090 -1.469 -0.315 C2 M4H 5 M4H C1 C6 C 0 1 N N N 108.162 161.868 97.921 3.352 -0.105 -0.018 C1 M4H 6 M4H C12 C7 C 0 1 N N N 106.719 164.602 100.916 -0.435 -1.372 -1.403 C12 M4H 7 M4H C13 C8 C 0 1 N N N 105.309 164.373 101.484 -1.355 -1.627 -0.207 C13 M4H 8 M4H C14 C9 C 0 1 N N N 104.155 164.534 100.491 -0.700 -2.637 0.758 C14 M4H 9 M4H C15 C10 C 0 1 N N N 103.374 165.791 100.847 -1.883 -3.495 1.271 C15 M4H 10 M4H C16 C11 C 0 1 N N N 103.745 166.131 102.280 -2.772 -3.639 0.010 C16 M4H 11 M4H C17 C12 C 0 1 N N N 105.059 165.422 102.565 -2.673 -2.263 -0.682 C17 M4H 12 M4H C19 C13 C 0 1 Y N N 106.016 162.628 103.153 -2.207 0.740 -0.077 C19 M4H 13 M4H C20 C14 C 0 1 Y N N 105.583 161.234 103.310 -2.291 1.722 0.929 C20 M4H 14 M4H C21 C15 C 0 1 Y N N 104.606 160.880 102.327 -1.727 1.119 2.137 C21 M4H 15 M4H C22 C16 C 0 1 Y N N 104.454 162.051 101.593 -1.354 -0.129 1.812 C22 M4H 16 M4H C23 C17 C 0 1 Y N N 106.131 160.467 104.323 -2.841 2.970 0.626 C23 M4H 17 M4H C24 C18 C 0 1 Y N N 107.077 161.058 105.153 -3.284 3.189 -0.665 C24 M4H 18 M4H C25 C19 C 0 1 Y N N 107.464 162.386 104.972 -3.171 2.176 -1.605 C25 M4H 19 M4H N18 N1 N 0 1 Y N N 105.268 163.005 102.100 -1.629 -0.369 0.493 N18 M4H 20 M4H N26 N2 N 0 1 Y N N 106.947 163.145 103.996 -2.649 1.007 -1.299 N26 M4H 21 M4H N4 N3 N 0 1 N N N 107.186 163.668 99.869 0.871 -0.913 -0.924 N4 M4H 22 M4H O10 O1 O 0 1 N N N 108.582 161.075 97.051 4.448 0.254 0.384 O10 M4H 23 M4H O11 O2 O 0 1 N N N 107.149 163.377 96.245 4.063 -2.407 -0.155 O11 M4H 24 M4H O8 O3 O 0 1 N N N 109.034 159.350 99.315 1.546 3.076 -0.089 O8 M4H 25 M4H O9 O4 O 0 1 N N N 109.861 160.600 100.900 3.653 2.729 0.522 O9 M4H 26 M4H H1 H1 H 0 1 N N N 108.085 162.456 101.313 0.227 1.082 -0.821 H1 M4H 27 M4H H2 H2 H 0 1 N N N 106.454 164.838 98.294 1.665 -2.865 -0.975 H2 M4H 28 M4H H3 H3 H 0 1 N N N 107.428 164.540 101.755 -0.312 -2.294 -1.969 H3 M4H 29 M4H H4 H4 H 0 1 N N N 106.743 165.616 100.490 -0.876 -0.608 -2.043 H4 M4H 30 M4H H5 H5 H 0 1 N N N 103.492 163.658 100.549 0.020 -3.259 0.227 H5 M4H 31 M4H H6 H6 H 0 1 N N N 104.555 164.624 99.470 -0.220 -2.116 1.586 H6 M4H 32 M4H H7 H7 H 0 1 N N N 103.653 166.616 100.175 -1.535 -4.470 1.611 H7 M4H 33 M4H H8 H8 H 0 1 N N N 102.293 165.603 100.768 -2.421 -2.977 2.065 H8 M4H 34 M4H H9 H9 H 0 1 N N N 103.867 167.218 102.393 -2.386 -4.423 -0.641 H9 M4H 35 M4H H10 H10 H 0 1 N N N 102.964 165.776 102.969 -3.804 -3.850 0.293 H10 M4H 36 M4H H11 H11 H 0 1 N N N 105.007 164.932 103.548 -3.517 -1.636 -0.392 H11 M4H 37 M4H H12 H12 H 0 1 N N N 105.880 166.154 102.564 -2.658 -2.390 -1.765 H12 M4H 38 M4H H13 H13 H 0 1 N N N 104.107 159.932 102.188 -1.630 1.588 3.105 H13 M4H 39 M4H H14 H14 H 0 1 N N N 103.790 162.179 100.751 -0.898 -0.836 2.489 H14 M4H 40 M4H H15 H15 H 0 1 N N N 105.832 159.439 104.465 -2.917 3.741 1.378 H15 M4H 41 M4H H16 H16 H 0 1 N N N 107.519 160.480 105.951 -3.716 4.140 -0.938 H16 M4H 42 M4H H17 H17 H 0 1 N N N 108.200 162.814 105.636 -3.519 2.350 -2.612 H17 M4H 43 M4H H18 H18 H 0 1 N N N 107.519 162.701 95.689 4.903 -2.051 0.167 H18 M4H 44 M4H H19 H19 H 0 1 N N N 110.275 159.773 101.116 3.735 3.677 0.697 H19 M4H 45 # # 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 M4H O11 C2 SING N N 1 M4H O10 C1 DOUB N N 2 M4H C2 C1 SING N N 3 M4H C2 C3 DOUB N N 4 M4H C1 C6 SING N N 5 M4H C3 N4 SING N N 6 M4H O8 C7 DOUB N N 7 M4H C6 C7 SING N N 8 M4H C6 C5 DOUB N N 9 M4H N4 C5 SING N N 10 M4H N4 C12 SING N N 11 M4H C7 O9 SING N N 12 M4H C14 C15 SING N N 13 M4H C14 C13 SING N N 14 M4H C15 C16 SING N N 15 M4H C12 C13 SING N N 16 M4H C13 N18 SING N N 17 M4H C13 C17 SING N N 18 M4H C22 N18 SING Y N 19 M4H C22 C21 DOUB Y N 20 M4H N18 C19 SING Y N 21 M4H C16 C17 SING N N 22 M4H C21 C20 SING Y N 23 M4H C19 C20 DOUB Y N 24 M4H C19 N26 SING Y N 25 M4H C20 C23 SING Y N 26 M4H N26 C25 DOUB Y N 27 M4H C23 C24 DOUB Y N 28 M4H C25 C24 SING Y N 29 M4H C5 H1 SING N N 30 M4H C3 H2 SING N N 31 M4H C12 H3 SING N N 32 M4H C12 H4 SING N N 33 M4H C14 H5 SING N N 34 M4H C14 H6 SING N N 35 M4H C15 H7 SING N N 36 M4H C15 H8 SING N N 37 M4H C16 H9 SING N N 38 M4H C16 H10 SING N N 39 M4H C17 H11 SING N N 40 M4H C17 H12 SING N N 41 M4H C21 H13 SING N N 42 M4H C22 H14 SING N N 43 M4H C23 H15 SING N N 44 M4H C24 H16 SING N N 45 M4H C25 H17 SING N N 46 M4H O11 H18 SING N N 47 M4H O9 H19 SING N N 48 # # 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 M4H InChI InChI 1.03 "InChI=1S/C19H19N3O4/c23-15-11-21(10-14(16(15)24)18(25)26)12-19(6-1-2-7-19)22-9-5-13-4-3-8-20-17(13)22/h3-5,8-11,23H,1-2,6-7,12H2,(H,25,26)" M4H InChIKey InChI 1.03 OTPKNUJKFUZRDR-UHFFFAOYSA-N M4H SMILES_CANONICAL CACTVS 3.385 "OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O" M4H SMILES CACTVS 3.385 "OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O" M4H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C4)O)C(=O)O" M4H SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C4)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id M4H _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 "5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-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 M4H "Create component" 2019-10-03 EBI M4H "Initial release" 2020-04-15 RCSB ##