data_PDR # _chem_comp.id PDR _chem_comp.name "3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 342.780 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PDR _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 3LVP _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 PDR CL CL CL 0 0 N N N -32.323 57.627 -29.633 -5.368 -1.350 -1.163 CL PDR 1 PDR C1 C1 C 0 1 Y N N -32.667 63.570 -31.869 1.549 -0.315 0.109 C1 PDR 2 PDR C2 C2 C 0 1 Y N N -32.748 64.885 -32.334 2.545 -1.301 0.186 C2 PDR 3 PDR C3 C3 C 0 1 Y N N -32.407 65.146 -33.689 3.878 -0.931 0.020 C3 PDR 4 PDR C4 C4 C 0 1 Y N N -31.993 64.076 -34.549 4.166 0.403 -0.215 C4 PDR 5 PDR C5 C5 C 0 1 Y N N -31.938 62.747 -33.987 3.123 1.331 -0.279 C5 PDR 6 PDR N6 N6 N 0 1 Y N N -32.268 62.502 -32.687 1.869 0.956 -0.119 N6 PDR 7 PDR C7 C7 C 0 1 Y N N -33.035 63.515 -30.509 0.271 -1.017 0.318 C7 PDR 8 PDR C8 C8 C 0 1 Y N N -33.335 64.885 -30.210 0.570 -2.330 0.499 C8 PDR 9 PDR N9 N9 N 0 1 Y N N -33.162 65.718 -31.319 1.921 -2.507 0.428 N9 PDR 10 PDR C10 C10 C 0 1 Y N N -32.954 60.261 -28.851 -3.286 -0.029 0.018 C10 PDR 11 PDR C11 C11 C 0 1 Y N N -33.358 61.137 -27.831 -2.738 1.059 0.725 C11 PDR 12 PDR N12 N12 N 0 1 Y N N -33.452 62.422 -28.285 -1.398 0.800 0.898 N12 PDR 13 PDR C13 C13 C 0 1 Y N N -33.081 62.287 -29.611 -1.076 -0.411 0.328 C13 PDR 14 PDR C14 C14 C 0 1 Y N N -32.751 60.962 -30.058 -2.187 -0.962 -0.223 C14 PDR 15 PDR C15 C15 C 0 1 Y N N -33.095 58.410 -27.130 -5.410 1.053 0.112 C15 PDR 16 PDR C16 C16 C 0 1 Y N N -33.495 59.403 -26.194 -4.801 2.093 0.797 C16 PDR 17 PDR N17 N17 N 0 1 Y N N -33.627 60.728 -26.531 -3.516 2.072 1.083 N17 PDR 18 PDR C18 C18 C 0 1 Y N N -32.818 58.830 -28.468 -4.650 -0.030 -0.293 C18 PDR 19 PDR C20 C20 C 0 1 N N N -33.377 67.172 -31.368 2.608 -3.792 0.577 C20 PDR 20 PDR O21 O21 O 0 1 N N N -31.538 61.678 -34.796 3.405 2.639 -0.509 O21 PDR 21 PDR C22 C22 C 0 1 N N N -30.220 61.202 -34.472 2.298 3.541 -0.564 C22 PDR 22 PDR O23 O23 O 0 1 N N N -31.638 64.261 -35.903 5.454 0.807 -0.382 O23 PDR 23 PDR C24 C24 C 0 1 N N N -30.349 64.832 -36.162 6.465 -0.199 -0.303 C24 PDR 24 PDR H3 H3 H 0 1 N N N -32.460 66.154 -34.072 4.668 -1.666 0.074 H3 PDR 25 PDR H8 H8 H 0 1 N N N -33.657 65.233 -29.240 -0.151 -3.114 0.678 H8 PDR 26 PDR HN12 HN12 H 0 0 N N N -33.720 63.247 -27.787 -0.772 1.385 1.354 HN12 PDR 27 PDR H14 H14 H 0 1 N N N -32.440 60.608 -31.030 -2.248 -1.908 -0.741 H14 PDR 28 PDR H15 H15 H 0 1 N N N -33.004 57.374 -26.840 -6.466 1.092 -0.112 H15 PDR 29 PDR H16 H16 H 0 1 N N N -33.703 59.103 -25.178 -5.397 2.937 1.111 H16 PDR 30 PDR H20 H20 H 0 1 N N N -33.708 67.528 -30.381 2.860 -3.950 1.626 H20 PDR 31 PDR H20A H20A H 0 0 N N N -32.436 67.673 -31.641 1.955 -4.595 0.236 H20A PDR 32 PDR H20B H20B H 0 0 N N N -34.147 67.403 -32.118 3.520 -3.788 -0.019 H20B PDR 33 PDR H22 H22 H 0 1 N N N -29.958 60.365 -35.136 1.624 3.241 -1.366 H22 PDR 34 PDR H22A H22A H 0 0 N N N -29.493 62.017 -34.605 1.765 3.520 0.386 H22A PDR 35 PDR H22B H22B H 0 0 N N N -30.200 60.860 -33.427 2.662 4.551 -0.754 H22B PDR 36 PDR H24 H24 H 0 1 N N N -30.199 64.921 -37.248 7.444 0.256 -0.453 H24 PDR 37 PDR H24A H24A H 0 0 N N N -30.290 65.829 -35.700 6.432 -0.672 0.679 H24A PDR 38 PDR H24B H24B H 0 0 N N N -29.569 64.184 -35.736 6.292 -0.950 -1.074 H24B PDR 39 # 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 PDR CL C18 SING N N 1 PDR C1 C2 DOUB Y N 2 PDR C1 N6 SING Y N 3 PDR C1 C7 SING Y N 4 PDR C2 C3 SING Y N 5 PDR C2 N9 SING Y N 6 PDR C3 C4 DOUB Y N 7 PDR C4 C5 SING Y N 8 PDR C4 O23 SING N N 9 PDR C5 N6 DOUB Y N 10 PDR C5 O21 SING N N 11 PDR C7 C8 DOUB Y N 12 PDR C7 C13 SING Y N 13 PDR C8 N9 SING Y N 14 PDR N9 C20 SING N N 15 PDR C10 C11 DOUB Y N 16 PDR C10 C14 SING Y N 17 PDR C10 C18 SING Y N 18 PDR C11 N12 SING Y N 19 PDR C11 N17 SING Y N 20 PDR N12 C13 SING Y N 21 PDR C13 C14 DOUB Y N 22 PDR C15 C16 SING Y N 23 PDR C15 C18 DOUB Y N 24 PDR C16 N17 DOUB Y N 25 PDR O21 C22 SING N N 26 PDR O23 C24 SING N N 27 PDR C3 H3 SING N N 28 PDR C8 H8 SING N N 29 PDR N12 HN12 SING N N 30 PDR C14 H14 SING N N 31 PDR C15 H15 SING N N 32 PDR C16 H16 SING N N 33 PDR C20 H20 SING N N 34 PDR C20 H20A SING N N 35 PDR C20 H20B SING N N 36 PDR C22 H22 SING N N 37 PDR C22 H22A SING N N 38 PDR C22 H22B SING N N 39 PDR C24 H24 SING N N 40 PDR C24 H24A SING N N 41 PDR C24 H24B 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 PDR SMILES ACDLabs 12.01 "Clc3c4cc(c2c1nc(OC)c(OC)cc1n(c2)C)nc4ncc3" PDR SMILES_CANONICAL CACTVS 3.370 "COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC" PDR SMILES CACTVS 3.370 "COc1cc2n(C)cc(c3[nH]c4nccc(Cl)c4c3)c2nc1OC" PDR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl" PDR SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc(c2c1cc(c(n2)OC)OC)c3cc4c(ccnc4[nH]3)Cl" PDR InChI InChI 1.03 "InChI=1S/C17H15ClN4O2/c1-22-8-10(12-6-9-11(18)4-5-19-16(9)20-12)15-13(22)7-14(23-2)17(21-15)24-3/h4-8H,1-3H3,(H,19,20)" PDR InChIKey InChI 1.03 ISLVGFDZMORPFI-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 PDR "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-1H-pyrrolo[3,2-b]pyridine" PDR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-5,6-dimethoxy-1-methyl-pyrrolo[3,2-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 PDR "Create component" 2010-03-02 PDBJ PDR "Modify aromatic_flag" 2011-06-04 RCSB PDR "Modify descriptor" 2011-06-04 RCSB #