data_362 # _chem_comp.id 362 _chem_comp.name "2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-25 _chem_comp.pdbx_modified_date 2023-09-14 _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 262.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 362 _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 4QP8 _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 362 C4 C4 C 0 1 Y N N 35.414 -45.511 37.618 -2.394 1.267 0.893 C4 362 1 362 C6 C6 C 0 1 Y N N 36.088 -45.378 35.418 -4.157 2.468 0.023 C6 362 2 362 C7 C7 C 0 1 Y N N 36.534 -44.222 39.435 -1.780 -1.002 0.044 C7 362 3 362 C8 C8 C 0 1 Y N N 37.586 -43.597 40.018 -2.205 -2.288 0.095 C8 362 4 362 C15 C15 C 0 1 Y N N 34.171 -44.458 42.796 2.257 -1.831 0.039 C15 362 5 362 C17 C17 C 0 1 Y N N 32.265 -45.606 41.644 2.978 0.556 -0.056 C17 362 6 362 C22 C22 C 0 1 Y N N 31.603 -46.190 40.545 2.787 1.951 -0.014 C22 362 7 362 C1 C1 C 0 1 Y N N 37.094 -44.483 35.728 -4.456 1.466 -0.882 C1 362 8 362 C2 C2 C 0 1 Y N N 37.263 -44.086 37.043 -3.684 0.317 -0.901 C2 362 9 362 C3 C3 C 0 1 Y N N 36.408 -44.618 38.013 -2.631 0.212 0.012 C3 362 10 362 N5 N5 N 0 1 Y N N 35.291 -45.858 36.354 -3.153 2.343 0.869 N5 362 11 362 N9 N9 N 0 1 Y N N 37.319 -43.391 41.339 -1.131 -3.130 0.117 N9 362 12 362 C11 C11 C 0 1 Y N N 36.073 -43.877 41.660 0.039 -2.408 0.080 C11 362 13 362 C12 C12 C 0 1 Y N N 35.522 -44.417 40.483 -0.309 -1.044 0.033 C12 362 14 362 N13 N13 N 0 1 Y N N 34.310 -44.962 40.498 0.637 -0.113 -0.010 N13 362 15 362 C14 C14 C 0 1 Y N N 33.620 -44.996 41.629 1.914 -0.477 -0.008 C14 362 16 362 N16 N16 N 0 1 Y N N 35.372 -43.916 42.787 1.320 -2.757 0.082 N16 362 17 362 C18 C18 C 0 1 Y N N 31.432 -45.706 42.722 4.320 0.327 -0.156 C18 362 18 362 N19 N19 N 0 1 Y N N 30.306 -46.323 42.312 4.937 1.525 -0.175 N19 362 19 362 N21 N21 N 0 1 Y N N 30.435 -46.615 40.949 3.960 2.523 -0.085 N21 362 20 362 H1 H1 H 0 1 N N N 34.739 -45.922 38.354 -1.583 1.199 1.604 H1 362 21 362 H2 H2 H 0 1 N N N 35.952 -45.690 34.393 -4.758 3.365 0.039 H2 362 22 362 H3 H3 H 0 1 N N N 38.496 -43.307 39.514 -3.239 -2.600 0.116 H3 362 23 362 H4 H4 H 0 1 N N N 33.606 -44.487 43.716 3.297 -2.121 0.040 H4 362 24 362 H5 H5 H 0 1 N N N 31.994 -46.272 39.542 1.837 2.459 0.064 H5 362 25 362 H6 H6 H 0 1 N N N 37.741 -44.098 34.953 -5.281 1.580 -1.570 H6 362 26 362 H7 H7 H 0 1 N N N 38.036 -43.382 37.313 -3.895 -0.481 -1.597 H7 362 27 362 H8 H8 H 0 1 N N N 37.942 -42.949 41.984 -1.185 -4.097 0.154 H8 362 28 362 H9 H9 H 0 1 N N N 31.638 -45.354 43.722 4.800 -0.638 -0.211 H9 362 29 362 H10 H10 H 0 1 N N N 29.514 -46.536 42.884 5.894 1.671 -0.240 H10 362 30 # 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 362 C6 C1 DOUB Y N 1 362 C6 N5 SING Y N 2 362 C1 C2 SING Y N 3 362 N5 C4 DOUB Y N 4 362 C2 C3 DOUB Y N 5 362 C4 C3 SING Y N 6 362 C3 C7 SING N N 7 362 C7 C8 DOUB Y N 8 362 C7 C12 SING Y N 9 362 C8 N9 SING Y N 10 362 C12 N13 SING Y N 11 362 C12 C11 DOUB Y N 12 362 N13 C14 DOUB Y N 13 362 C22 N21 DOUB Y N 14 362 C22 C17 SING Y N 15 362 N21 N19 SING Y N 16 362 N9 C11 SING Y N 17 362 C14 C17 SING N N 18 362 C14 C15 SING Y N 19 362 C17 C18 DOUB Y N 20 362 C11 N16 SING Y N 21 362 N19 C18 SING Y N 22 362 N16 C15 DOUB Y N 23 362 C4 H1 SING N N 24 362 C6 H2 SING N N 25 362 C8 H3 SING N N 26 362 C15 H4 SING N N 27 362 C22 H5 SING N N 28 362 C1 H6 SING N N 29 362 C2 H7 SING N N 30 362 N9 H8 SING N N 31 362 C18 H9 SING N N 32 362 N19 H10 SING N N 33 # 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 362 SMILES ACDLabs 12.01 "n2c4c(c1cccnc1)cnc4ncc2c3cnnc3" 362 InChI InChI 1.06 "InChI=1S/C14H10N6/c1-2-9(4-15-3-1)11-7-16-14-13(11)20-12(8-17-14)10-5-18-19-6-10/h1-8H,(H,16,17)(H,18,19)" 362 InChIKey InChI 1.06 PSBXDBLDXUYIFG-UHFFFAOYSA-N 362 SMILES_CANONICAL CACTVS 3.385 "[nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2" 362 SMILES CACTVS 3.385 "[nH]1cc(cn1)c2cnc3[nH]cc(c4cccnc4)c3n2" 362 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c[nH]c3c2nc(cn3)c4c[nH]nc4" 362 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)c2c[nH]c3c2nc(cn3)c4c[nH]nc4" # 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 362 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-pyrazol-4-yl)-7-(pyridin-3-yl)-5H-pyrrolo[2,3-b]pyrazine" 362 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(1~{H}-pyrazol-4-yl)-7-pyridin-3-yl-5~{H}-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 362 "Create component" 2014-06-25 RCSB 362 "Initial release" 2015-09-23 RCSB 362 "Modify aromatic_flag" 2023-09-14 PDBE #