data_MFR # _chem_comp.id MFR _chem_comp.name "4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-12-04 _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 241.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MFR _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 3BHT _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 MFR C2 C2 C 0 1 Y N N -7.096 22.886 -24.499 -2.722 -1.595 -0.000 C2 MFR 1 MFR C3 C3 C 0 1 Y N N -8.242 23.377 -25.142 -3.812 -0.744 0.002 C3 MFR 2 MFR C1 C1 C 0 1 Y N N -7.161 21.951 -23.451 -1.440 -1.058 -0.002 C1 MFR 3 MFR C11 C11 C 0 1 Y N N -8.514 19.839 -20.948 1.263 0.901 -0.004 C11 MFR 4 MFR N6 N6 N 0 1 N N N -9.966 18.317 -18.030 3.278 -2.040 0.006 N6 MFR 5 MFR C12 C12 C 0 1 Y N N -9.023 18.669 -18.948 2.921 -0.702 0.003 C12 MFR 6 MFR N7 N7 N 0 1 Y N N -7.715 18.305 -18.803 3.873 0.220 0.002 N7 MFR 7 MFR C13 C13 C 0 1 Y N N -6.792 18.682 -19.716 3.574 1.510 -0.001 C13 MFR 8 MFR C14 C14 C 0 1 Y N N -7.173 19.422 -20.844 2.247 1.897 -0.004 C14 MFR 9 MFR N5 N5 N 0 1 Y N N -9.405 19.395 -20.020 1.638 -0.377 -0.001 N5 MFR 10 MFR C9 C9 C 0 1 Y N N -9.063 20.545 -22.146 -0.171 1.263 -0.001 C9 MFR 11 MFR C8 C8 C 0 1 Y N N -10.560 20.698 -22.288 -0.693 2.517 0.001 C8 MFR 12 MFR N2 N2 N 0 1 Y N N -10.814 21.575 -23.307 -2.054 2.448 0.002 N2 MFR 13 MFR C10 C10 C 0 1 Y N N -8.532 21.553 -23.042 -1.313 0.336 -0.001 C10 MFR 14 MFR O1 O1 O 0 1 N N N -6.052 21.454 -22.811 -0.345 -1.860 -0.003 O1 MFR 15 MFR C15 C15 C 0 1 N N N -4.720 21.799 -23.198 -0.574 -3.270 -0.004 C15 MFR 16 MFR C4 C4 C 0 1 Y N N -9.656 22.100 -23.800 -2.467 1.136 0.002 C4 MFR 17 MFR N1 N1 N 0 1 Y N N -9.492 22.993 -24.813 -3.666 0.565 0.002 N1 MFR 18 MFR H2 H2 H 0 1 N N N -6.128 23.239 -24.821 -2.865 -2.666 0.004 H2 MFR 19 MFR H3 H3 H 0 1 N N N -8.117 24.096 -25.938 -4.808 -1.163 0.003 H3 MFR 20 MFR HN6 HN6 H 0 1 N N N -9.540 18.231 -17.130 4.215 -2.292 0.008 HN6 MFR 21 MFR HN6A HN6A H 0 0 N N N -10.677 19.020 -17.996 2.592 -2.725 0.007 HN6A MFR 22 MFR H13 H13 H 0 1 N N N -5.756 18.412 -19.576 4.358 2.252 -0.002 H13 MFR 23 MFR H14 H14 H 0 1 N N N -6.456 19.666 -21.614 1.976 2.942 -0.007 H14 MFR 24 MFR H8 H8 H 0 1 N N N -11.305 20.199 -21.686 -0.116 3.430 0.001 H8 MFR 25 MFR HN2 HN2 H 0 1 N N N -11.727 21.801 -23.645 -2.647 3.215 0.004 HN2 MFR 26 MFR H15 H15 H 0 1 N N N -4.667 21.888 -24.293 -1.139 -3.547 0.887 H15 MFR 27 MFR H15A H15A H 0 0 N N N -4.442 22.759 -22.739 -1.141 -3.546 -0.893 H15A MFR 28 MFR H15B H15B H 0 0 N N N -4.026 21.016 -22.860 0.382 -3.794 -0.005 H15B MFR 29 # 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 MFR C2 C3 DOUB Y N 1 MFR C2 C1 SING Y N 2 MFR C3 N1 SING Y N 3 MFR C1 C10 DOUB Y N 4 MFR C1 O1 SING N N 5 MFR C11 C14 SING Y N 6 MFR C11 N5 DOUB Y N 7 MFR C11 C9 SING Y N 8 MFR N6 C12 SING N N 9 MFR C12 N7 DOUB Y N 10 MFR C12 N5 SING Y N 11 MFR N7 C13 SING Y N 12 MFR C13 C14 DOUB Y N 13 MFR C9 C8 DOUB Y N 14 MFR C9 C10 SING Y N 15 MFR C8 N2 SING Y N 16 MFR N2 C4 SING Y N 17 MFR C10 C4 SING Y N 18 MFR O1 C15 SING N N 19 MFR C4 N1 DOUB Y N 20 MFR C2 H2 SING N N 21 MFR C3 H3 SING N N 22 MFR N6 HN6 SING N N 23 MFR N6 HN6A SING N N 24 MFR C13 H13 SING N N 25 MFR C14 H14 SING N N 26 MFR C8 H8 SING N N 27 MFR N2 HN2 SING N N 28 MFR C15 H15 SING N N 29 MFR C15 H15A SING N N 30 MFR C15 H15B SING N N 31 # 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 MFR SMILES ACDLabs 10.04 "n1ccc(OC)c2c1ncc2c3nc(ncc3)N" MFR SMILES_CANONICAL CACTVS 3.341 "COc1ccnc2[nH]cc(c3ccnc(N)n3)c12" MFR SMILES CACTVS 3.341 "COc1ccnc2[nH]cc(c3ccnc(N)n3)c12" MFR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccnc2c1c(c[nH]2)c3ccnc(n3)N" MFR SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccnc2c1c(c[nH]2)c3ccnc(n3)N" MFR InChI InChI 1.03 "InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)" MFR InChIKey InChI 1.03 GGEWEQJWGGJUHO-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 MFR "SYSTEMATIC NAME" ACDLabs 10.04 "4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine" MFR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(4-methoxy-1H-pyrrolo[5,4-b]pyridin-3-yl)pyrimidin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MFR "Create component" 2007-12-04 PDBJ MFR "Modify aromatic_flag" 2011-06-04 RCSB MFR "Modify descriptor" 2011-06-04 RCSB #