data_H1G # _chem_comp.id H1G _chem_comp.name "2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-08 _chem_comp.pdbx_modified_date 2019-03-22 _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 398.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1G _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 5QHF _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 H1G N1 N1 N 0 1 Y N N 42.845 -39.518 74.826 1.074 -3.787 0.399 N1 H1G 1 H1G N3 N2 N 0 1 N N N 39.078 -39.165 66.101 7.174 1.916 0.974 N3 H1G 2 H1G C4 C1 C 0 1 Y N N 38.135 -44.572 74.326 -5.239 -0.522 -0.090 C4 H1G 3 H1G C5 C2 C 0 1 N N N 39.583 -44.329 74.523 -4.607 -1.850 -0.416 C5 H1G 4 H1G C6 C3 C 0 1 N N N 39.952 -43.083 73.843 -3.128 -1.786 -0.134 C6 H1G 5 H1G C7 C4 C 0 1 Y N N 41.655 -41.339 73.952 -0.965 -2.774 -0.197 C7 H1G 6 H1G C8 C5 C 0 1 Y N N 41.515 -40.734 72.693 -0.299 -1.587 -0.487 C8 H1G 7 H1G C10 C6 C 0 1 Y N N 42.681 -38.884 73.614 1.739 -2.680 0.134 C10 H1G 8 H1G C13 C7 C 0 1 N N N 40.305 -39.729 69.942 3.780 0.894 -0.733 C13 H1G 9 H1G C15 C8 C 0 1 N N N 40.483 -39.072 66.489 6.381 2.944 0.313 C15 H1G 10 H1G C17 C9 C 0 1 N N N 38.444 -40.141 68.375 6.005 0.023 -0.158 C17 H1G 11 H1G O4 O1 O 0 1 N N N 39.314 -42.649 72.886 -2.636 -0.761 0.289 O4 H1G 12 H1G C3 C10 C 0 1 Y N N 37.225 -43.681 74.889 -5.331 0.456 -1.064 C3 H1G 13 H1G C2 C11 C 0 1 Y N N 35.871 -43.940 74.915 -5.910 1.675 -0.767 C2 H1G 14 H1G C18 C12 C 0 1 Y N N 37.679 -45.713 73.704 -5.731 -0.284 1.180 C18 H1G 15 H1G C19 C13 C 0 1 Y N N 36.292 -45.969 73.710 -6.312 0.933 1.481 C19 H1G 16 H1G C1 C14 C 0 1 Y N N 35.417 -45.080 74.325 -6.400 1.917 0.508 C1 H1G 17 H1G O O2 O 0 1 N N N 34.055 -45.253 74.391 -6.970 3.115 0.801 O H1G 18 H1G C C15 C 0 1 N N N 33.435 -45.381 73.112 -7.027 4.082 -0.250 C H1G 19 H1G N N3 N 0 1 N N N 41.112 -42.499 74.363 -2.353 -2.866 -0.353 N H1G 20 H1G C11 C16 C 0 1 Y N N 42.362 -40.660 74.975 -0.233 -3.867 0.250 C11 H1G 21 H1G C9 C17 C 0 1 Y N N 42.065 -39.447 72.554 1.079 -1.545 -0.316 C9 H1G 22 H1G O1 O3 O 0 1 N N N 41.967 -38.813 71.346 1.772 -0.408 -0.586 O1 H1G 23 H1G C12 C18 C 0 1 N N N 41.802 -39.609 70.190 3.187 -0.446 -0.385 C12 H1G 24 H1G O3 O4 O 0 1 N N N 39.506 -39.608 70.864 3.063 1.794 -1.116 O3 H1G 25 H1G N2 N4 N 0 1 N N N 39.869 -39.993 68.647 5.109 1.093 -0.619 N2 H1G 26 H1G C16 C19 C 0 1 N N N 38.090 -39.664 66.948 6.998 0.604 0.812 C16 H1G 27 H1G O2 O5 O 0 1 N N N 36.950 -39.724 66.518 7.669 -0.156 1.477 O2 H1G 28 H1G C14 C20 C 0 1 N N N 40.798 -40.142 67.538 5.720 2.391 -0.951 C14 H1G 29 H1G H1 H1 H 0 1 N N N 38.813 -38.857 65.187 7.882 2.206 1.570 H1 H1G 30 H1G H2 H2 H 0 1 N N N 40.159 -45.165 74.100 -5.060 -2.629 0.199 H2 H1G 31 H1G H3 H3 H 0 1 N N N 39.800 -44.241 75.598 -4.767 -2.080 -1.469 H3 H1G 32 H1G H4 H4 H 0 1 N N N 41.012 -41.230 71.876 -0.840 -0.720 -0.836 H4 H1G 33 H1G H5 H5 H 0 1 N N N 43.067 -37.881 73.506 2.810 -2.656 0.270 H5 H1G 34 H1G H6 H6 H 0 1 N N N 41.118 -39.228 65.605 5.609 3.296 0.997 H6 H1G 35 H1G H7 H7 H 0 1 N N N 40.681 -38.076 66.911 7.029 3.778 0.043 H7 H1G 36 H1G H8 H8 H 0 1 N N N 37.877 -39.543 69.103 5.423 -0.754 0.337 H8 H1G 37 H1G H9 H9 H 0 1 N N N 38.168 -41.201 68.477 6.533 -0.404 -1.011 H9 H1G 38 H1G H10 H10 H 0 1 N N N 37.591 -42.760 75.318 -4.950 0.267 -2.056 H10 H1G 39 H1G H11 H11 H 0 1 N N N 35.186 -43.254 75.392 -5.981 2.438 -1.528 H11 H1G 40 H1G H12 H12 H 0 1 N N N 38.366 -46.394 73.224 -5.663 -1.051 1.937 H12 H1G 41 H1G H13 H13 H 0 1 N N N 35.908 -46.859 73.235 -6.696 1.117 2.473 H13 H1G 42 H1G H14 H14 H 0 1 N N N 32.351 -45.516 73.241 -7.505 4.990 0.117 H14 H1G 43 H1G H15 H15 H 0 1 N N N 33.623 -44.473 72.521 -6.015 4.313 -0.585 H15 H1G 44 H1G H16 H16 H 0 1 N N N 33.853 -46.253 72.588 -7.602 3.680 -1.083 H16 H1G 45 H1G H17 H17 H 0 1 N N N 41.577 -42.985 75.103 -2.756 -3.707 -0.618 H17 H1G 46 H1G H18 H18 H 0 1 N N N 42.489 -41.153 75.928 -0.741 -4.792 0.477 H18 H1G 47 H1G H19 H19 H 0 1 N N N 42.239 -40.605 70.352 3.624 -1.214 -1.023 H19 H1G 48 H1G H20 H20 H 0 1 N N N 42.290 -39.130 69.329 3.399 -0.678 0.659 H20 H1G 49 H1G H21 H21 H 0 1 N N N 40.686 -41.142 67.093 4.952 3.082 -1.296 H21 H1G 50 H1G H22 H22 H 0 1 N N N 41.829 -40.015 67.899 6.471 2.255 -1.730 H22 H1G 51 # # 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 H1G N3 C15 SING N N 1 H1G N3 C16 SING N N 2 H1G C15 C14 SING N N 3 H1G O2 C16 DOUB N N 4 H1G C16 C17 SING N N 5 H1G C14 N2 SING N N 6 H1G C17 N2 SING N N 7 H1G N2 C13 SING N N 8 H1G C13 C12 SING N N 9 H1G C13 O3 DOUB N N 10 H1G C12 O1 SING N N 11 H1G O1 C9 SING N N 12 H1G C9 C8 DOUB Y N 13 H1G C9 C10 SING Y N 14 H1G C8 C7 SING Y N 15 H1G O4 C6 DOUB N N 16 H1G C O SING N N 17 H1G C10 N1 DOUB Y N 18 H1G C18 C19 DOUB Y N 19 H1G C18 C4 SING Y N 20 H1G C19 C1 SING Y N 21 H1G C6 N SING N N 22 H1G C6 C5 SING N N 23 H1G C7 N SING N N 24 H1G C7 C11 DOUB Y N 25 H1G C1 O SING N N 26 H1G C1 C2 DOUB Y N 27 H1G C4 C5 SING N N 28 H1G C4 C3 DOUB Y N 29 H1G N1 C11 SING Y N 30 H1G C3 C2 SING Y N 31 H1G N3 H1 SING N N 32 H1G C5 H2 SING N N 33 H1G C5 H3 SING N N 34 H1G C8 H4 SING N N 35 H1G C10 H5 SING N N 36 H1G C15 H6 SING N N 37 H1G C15 H7 SING N N 38 H1G C17 H8 SING N N 39 H1G C17 H9 SING N N 40 H1G C3 H10 SING N N 41 H1G C2 H11 SING N N 42 H1G C18 H12 SING N N 43 H1G C19 H13 SING N N 44 H1G C H14 SING N N 45 H1G C H15 SING N N 46 H1G C H16 SING N N 47 H1G N H17 SING N N 48 H1G C11 H18 SING N N 49 H1G C12 H19 SING N N 50 H1G C12 H20 SING N N 51 H1G C14 H21 SING N N 52 H1G C14 H22 SING N N 53 # # 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 H1G SMILES ACDLabs 12.01 "n2cc(NC(Cc1ccc(cc1)OC)=O)cc(c2)OCC(=O)N3CC(NCC3)=O" H1G InChI InChI 1.03 "InChI=1S/C20H22N4O5/c1-28-16-4-2-14(3-5-16)8-18(25)23-15-9-17(11-21-10-15)29-13-20(27)24-7-6-22-19(26)12-24/h2-5,9-11H,6-8,12-13H2,1H3,(H,22,26)(H,23,25)" H1G InChIKey InChI 1.03 HQORDXPKFUZBKB-UHFFFAOYSA-N H1G SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)Nc2cncc(OCC(=O)N3CCNC(=O)C3)c2)cc1" H1G SMILES CACTVS 3.385 "COc1ccc(CC(=O)Nc2cncc(OCC(=O)N3CCNC(=O)C3)c2)cc1" H1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cc(cnc2)OCC(=O)N3CCNC(=O)C3" H1G SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CC(=O)Nc2cc(cnc2)OCC(=O)N3CCNC(=O)C3" # # 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 H1G "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-methoxyphenyl)-N-{5-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]pyridin-3-yl}acetamide" H1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-methoxyphenyl)-~{N}-[5-[2-oxidanylidene-2-(3-oxidanylidenepiperazin-1-yl)ethoxy]pyridin-3-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H1G "Create component" 2018-06-08 RCSB H1G "Initial release" 2019-03-27 RCSB ##