data_MPW # _chem_comp.id MPW _chem_comp.name "2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-12 _chem_comp.pdbx_modified_date 2011-06-17 _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 254.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MPW _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 3NW2 _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 MPW O O O 0 1 N N N 125.120 112.342 91.130 5.288 1.406 0.561 O MPW 1 MPW C1 C1 C 0 1 Y N N 128.749 114.981 83.538 -3.564 -0.434 0.435 C1 MPW 2 MPW N1 N1 N 0 1 Y N N 127.484 116.923 82.804 -4.850 1.143 -0.778 N1 MPW 3 MPW C2 C2 C 0 1 Y N N 129.552 115.148 82.401 -4.692 -0.784 1.183 C2 MPW 4 MPW N2 N2 N 0 1 Y N N 127.047 115.532 84.913 -2.433 0.679 -1.120 N2 MPW 5 MPW C3 C3 C 0 1 Y N N 129.288 116.198 81.503 -5.883 -0.137 0.910 C3 MPW 6 MPW N3 N3 N 0 1 Y N N 126.507 115.934 89.599 2.545 -1.485 -0.368 N3 MPW 7 MPW C4 C4 C 0 1 Y N N 128.233 117.080 81.736 -5.924 0.828 -0.084 C4 MPW 8 MPW N4 N4 N 0 1 Y N N 128.683 114.120 84.610 -2.273 -0.849 0.430 N4 MPW 9 MPW C5 C5 C 0 1 Y N N 127.666 115.933 83.728 -3.687 0.550 -0.563 C5 MPW 10 MPW C6 C6 C 0 1 Y N N 127.696 114.440 85.388 -1.610 -0.195 -0.478 C6 MPW 11 MPW C7 C7 C 0 1 N N N 127.731 114.788 87.689 0.667 -0.186 0.505 C7 MPW 12 MPW C8 C8 C 0 1 Y N N 126.828 114.772 88.942 2.132 -0.370 0.205 C8 MPW 13 MPW C9 C9 C 0 1 Y N N 125.743 115.909 90.716 3.817 -1.694 -0.651 C9 MPW 14 MPW C10 C10 C 0 1 Y N N 125.259 114.739 91.256 4.772 -0.744 -0.354 C10 MPW 15 MPW C11 C11 C 0 1 Y N N 125.584 113.522 90.615 4.378 0.447 0.252 C11 MPW 16 MPW C12 C12 C 0 1 N N N 125.368 111.023 90.544 6.652 1.133 0.236 C12 MPW 17 MPW C13 C13 C 0 1 Y N N 126.386 113.548 89.431 3.026 0.628 0.534 C13 MPW 18 MPW C14 C14 C 0 1 N N N 127.330 113.761 86.690 -0.144 -0.380 -0.778 C14 MPW 19 MPW H2 H2 H 0 1 N N N 130.373 114.471 82.215 -4.635 -1.540 1.952 H2 MPW 20 MPW HN2 HN2 H 0 1 N N N 126.258 115.975 85.340 -2.183 1.280 -1.839 HN2 MPW 21 MPW H3 H3 H 0 1 N N N 129.907 116.322 80.627 -6.774 -0.381 1.468 H3 MPW 22 MPW H4 H4 H 0 1 N N N 128.033 117.885 81.044 -6.855 1.335 -0.290 H4 MPW 23 MPW H7 H7 H 0 1 N N N 127.659 115.780 87.219 0.353 -0.919 1.248 H7 MPW 24 MPW H7A H7A H 0 1 N N N 128.766 114.586 88.002 0.499 0.819 0.892 H7A MPW 25 MPW H9 H9 H 0 1 N N N 125.504 116.843 91.202 4.114 -2.620 -1.120 H9 MPW 26 MPW H10 H10 H 0 1 N N N 124.647 114.751 92.146 5.812 -0.921 -0.587 H10 MPW 27 MPW H12 H12 H 0 1 N N N 124.881 110.251 91.158 6.980 0.238 0.764 H12 MPW 28 MPW H12A H12A H 0 0 N N N 124.958 110.992 89.524 6.745 0.976 -0.839 H12A MPW 29 MPW H12B H12B H 0 0 N N N 126.451 110.835 90.510 7.273 1.979 0.534 H12B MPW 30 MPW H13 H13 H 0 1 N N N 126.644 112.630 88.924 2.682 1.538 1.003 H13 MPW 31 MPW H14 H14 H 0 1 N N N 126.257 113.524 86.747 0.024 -1.385 -1.165 H14 MPW 32 MPW H14A H14A H 0 0 N N N 127.871 112.813 86.830 0.170 0.353 -1.521 H14A MPW 33 # 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 MPW O C11 SING N N 1 MPW O C12 SING N N 2 MPW C1 C2 DOUB Y N 3 MPW C1 N4 SING Y N 4 MPW C1 C5 SING Y N 5 MPW N1 C4 SING Y N 6 MPW N1 C5 DOUB Y N 7 MPW C2 C3 SING Y N 8 MPW N2 C5 SING Y N 9 MPW N2 C6 SING Y N 10 MPW C3 C4 DOUB Y N 11 MPW N3 C8 DOUB Y N 12 MPW N3 C9 SING Y N 13 MPW N4 C6 DOUB Y N 14 MPW C6 C14 SING N N 15 MPW C7 C8 SING N N 16 MPW C7 C14 SING N N 17 MPW C8 C13 SING Y N 18 MPW C9 C10 DOUB Y N 19 MPW C10 C11 SING Y N 20 MPW C11 C13 DOUB Y N 21 MPW C2 H2 SING N N 22 MPW N2 HN2 SING N N 23 MPW C3 H3 SING N N 24 MPW C4 H4 SING N N 25 MPW C7 H7 SING N N 26 MPW C7 H7A SING N N 27 MPW C9 H9 SING N N 28 MPW C10 H10 SING N N 29 MPW C12 H12 SING N N 30 MPW C12 H12A SING N N 31 MPW C12 H12B SING N N 32 MPW C13 H13 SING N N 33 MPW C14 H14 SING N N 34 MPW C14 H14A SING N N 35 # 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 MPW SMILES ACDLabs 12.01 "n1cccc2nc(nc12)CCc3nccc(OC)c3" MPW SMILES_CANONICAL CACTVS 3.370 "COc1ccnc(CCc2[nH]c3ncccc3n2)c1" MPW SMILES CACTVS 3.370 "COc1ccnc(CCc2[nH]c3ncccc3n2)c1" MPW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3" MPW SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccnc(c1)CCc2[nH]c3c(n2)cccn3" MPW InChI InChI 1.03 "InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)" MPW InChIKey InChI 1.03 YBOCDKFRGBOOFO-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 MPW "SYSTEMATIC NAME" ACDLabs 12.01 "2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine" MPW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MPW "Create component" 2010-07-12 PDBJ MPW "Modify aromatic_flag" 2011-06-04 RCSB MPW "Modify descriptor" 2011-06-04 RCSB #