data_KSR # _chem_comp.id KSR _chem_comp.name "6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2010-01-13 _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 278.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KSR _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 3ACK _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 KSR C1 C1 C 0 1 Y N N 22.939 37.398 8.278 -5.538 0.423 -0.437 C1 KSR 1 KSR N2 N2 N 0 1 Y N N 24.037 36.758 7.840 -4.660 -0.484 -0.821 N2 KSR 2 KSR C3 C3 C 0 1 Y N N 25.187 36.960 8.520 -3.394 -0.390 -0.415 C3 KSR 3 KSR C4 C4 C 0 1 Y N N 25.237 37.862 9.683 -3.004 0.679 0.422 C4 KSR 4 KSR N5 N5 N 0 1 Y N N 24.099 38.466 10.090 -3.902 1.579 0.795 N5 KSR 5 KSR C6 C6 C 0 1 Y N N 22.970 38.244 9.396 -5.153 1.471 0.384 C6 KSR 6 KSR C9 C9 C 0 1 Y N N 26.455 36.385 8.231 -2.238 -1.176 -0.641 C9 KSR 7 KSR C10 C10 C 0 1 Y N N 27.190 37.004 9.194 -1.208 -0.600 0.031 C10 KSR 8 KSR N11 N11 N 0 1 Y N N 26.518 37.801 10.094 -1.660 0.526 0.680 N11 KSR 9 KSR C14 C14 C 0 1 Y N N 28.592 36.782 9.175 0.179 -1.104 0.061 C14 KSR 10 KSR C15 C15 C 0 1 Y N N 29.266 35.752 8.501 1.410 -0.297 0.003 C15 KSR 11 KSR C16 C16 C 0 1 Y N N 30.671 35.890 8.942 2.476 -1.210 0.062 C16 KSR 12 KSR N17 N17 N 0 1 Y N N 30.752 36.982 9.742 1.931 -2.475 0.149 N17 KSR 13 KSR C18 C18 C 0 1 Y N N 29.522 37.503 9.871 0.570 -2.402 0.154 C18 KSR 14 KSR C20 C20 C 0 1 Y N N 28.834 34.629 7.806 1.665 1.070 -0.090 C20 KSR 15 KSR C21 C21 C 0 1 Y N N 29.800 33.754 7.310 2.971 1.520 -0.124 C21 KSR 16 KSR C22 C22 C 0 1 Y N N 31.148 33.916 7.651 4.026 0.614 -0.067 C22 KSR 17 KSR C23 C23 C 0 1 Y N N 31.591 34.965 8.462 3.784 -0.738 0.027 C23 KSR 18 KSR C27 C27 C 0 1 N N N 32.011 37.514 10.326 2.704 -3.717 0.231 C27 KSR 19 KSR O31 O31 O 0 1 N N N 29.416 32.695 6.521 3.227 2.853 -0.215 O31 KSR 20 KSR C32 C32 C 0 1 N N N 29.588 32.737 5.104 4.599 3.250 -0.246 C32 KSR 21 KSR H1 H1 H 0 1 N N N 22.006 37.256 7.753 -6.564 0.350 -0.769 H1 KSR 22 KSR H6 H6 H 0 1 N N N 22.059 38.732 9.709 -5.882 2.206 0.691 H6 KSR 23 KSR H9 H9 H 0 1 N N N 26.747 35.672 7.475 -2.186 -2.073 -1.241 H9 KSR 24 KSR HN11 HN11 H 0 0 N N N 26.907 38.249 10.899 -1.121 1.116 1.229 HN11 KSR 25 KSR H18 H18 H 0 1 N N N 29.295 38.384 10.453 -0.098 -3.249 0.219 H18 KSR 26 KSR H20 H20 H 0 1 N N N 27.782 34.439 7.654 0.847 1.773 -0.136 H20 KSR 27 KSR H22 H22 H 0 1 N N N 31.870 33.207 7.275 5.044 0.975 -0.095 H22 KSR 28 KSR H23 H23 H 0 1 N N N 32.637 35.056 8.713 4.610 -1.433 0.072 H23 KSR 29 KSR H27 H27 H 0 1 N N N 31.787 38.404 10.932 2.898 -3.955 1.276 H27 KSR 30 KSR H27A H27A H 0 0 N N N 32.474 36.745 10.962 2.138 -4.528 -0.228 H27A KSR 31 KSR H27B H27B H 0 0 N N N 32.704 37.787 9.516 3.650 -3.591 -0.295 H27B KSR 32 KSR H32 H32 H 0 1 N N N 29.220 31.799 4.662 4.661 4.336 -0.320 H32 KSR 33 KSR H32A H32A H 0 0 N N N 29.021 33.584 4.691 5.094 2.919 0.667 H32A KSR 34 KSR H32B H32B H 0 0 N N N 30.655 32.860 4.868 5.089 2.799 -1.109 H32B KSR 35 # 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 KSR C1 N2 DOUB Y N 1 KSR C1 C6 SING Y N 2 KSR N2 C3 SING Y N 3 KSR C3 C4 DOUB Y N 4 KSR C3 C9 SING Y N 5 KSR C4 N5 SING Y N 6 KSR C4 N11 SING Y N 7 KSR N5 C6 DOUB Y N 8 KSR C9 C10 DOUB Y N 9 KSR C10 N11 SING Y N 10 KSR C10 C14 SING Y N 11 KSR C14 C15 SING Y N 12 KSR C14 C18 DOUB Y N 13 KSR C15 C16 SING Y N 14 KSR C15 C20 DOUB Y N 15 KSR C16 N17 SING Y N 16 KSR C16 C23 DOUB Y N 17 KSR N17 C18 SING Y N 18 KSR N17 C27 SING N N 19 KSR C20 C21 SING Y N 20 KSR C21 C22 DOUB Y N 21 KSR C21 O31 SING N N 22 KSR C22 C23 SING Y N 23 KSR O31 C32 SING N N 24 KSR C1 H1 SING N N 25 KSR C6 H6 SING N N 26 KSR C9 H9 SING N N 27 KSR N11 HN11 SING N N 28 KSR C18 H18 SING N N 29 KSR C20 H20 SING N N 30 KSR C22 H22 SING N N 31 KSR C23 H23 SING N N 32 KSR C27 H27 SING N N 33 KSR C27 H27A SING N N 34 KSR C27 H27B SING N N 35 KSR C32 H32 SING N N 36 KSR C32 H32A SING N N 37 KSR C32 H32B SING N N 38 # 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 KSR SMILES_CANONICAL CACTVS 3.352 "COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1" KSR SMILES CACTVS 3.352 "COc1ccc2n(C)cc(c3[nH]c4nccnc4c3)c2c1" KSR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4" KSR SMILES "OpenEye OEToolkits" 1.7.0 "Cn1cc(c2c1ccc(c2)OC)c3cc4c([nH]3)nccn4" KSR InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-20-9-12(11-7-10(21-2)3-4-15(11)20)13-8-14-16(19-13)18-6-5-17-14/h3-9H,1-2H3,(H,18,19)" KSR InChIKey InChI 1.03 MIJMZVTYIXYSDK-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 KSR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-(5-methoxy-1-methyl-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KSR "Create component" 2010-01-13 PDBJ KSR "Modify aromatic_flag" 2011-06-04 RCSB KSR "Modify descriptor" 2011-06-04 RCSB #