data_363 # _chem_comp.id 363 _chem_comp.name "2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N5" _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 2015-09-18 _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 185.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 363 _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 4QP7 _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 363 N3 N3 N 0 1 Y N N 12.486 -8.789 0.900 3.576 0.550 0.000 N3 363 1 363 C5 C5 C 0 1 Y N N 13.701 -9.255 0.455 2.205 0.659 -0.001 C5 363 2 363 C6 C6 C 0 1 Y N N 14.288 -9.982 1.513 1.684 -0.652 0.000 C6 363 3 363 C8 C8 C 0 1 Y N N 16.117 -10.434 0.191 -0.448 0.199 -0.001 C8 363 4 363 C1 C1 C 0 1 Y N N 13.331 -9.914 2.619 2.843 -1.546 0.001 C1 363 5 363 C2 C2 C 0 1 Y N N 12.280 -9.191 2.190 3.938 -0.768 0.001 C2 363 6 363 N7 N7 N 0 1 Y N N 15.483 -10.548 1.355 0.369 -0.847 0.000 N7 363 7 363 C9 C9 C 0 1 Y N N 15.531 -9.706 -0.848 0.072 1.497 -0.001 C9 363 8 363 N10 N10 N 0 1 Y N N 14.349 -9.142 -0.697 1.375 1.695 -0.001 N10 363 9 363 C11 C11 C 0 1 Y N N 17.458 -11.041 -0.012 -1.917 -0.010 -0.001 C11 363 10 363 C12 C12 C 0 1 Y N N 18.408 -11.218 0.950 -2.561 -1.213 -0.001 C12 363 11 363 N13 N13 N 0 1 Y N N 19.483 -11.779 0.365 -3.886 -0.966 -0.001 N13 363 12 363 N15 N15 N 0 1 Y N N 19.205 -11.952 -0.998 -4.073 0.421 -0.001 N15 363 13 363 C16 C16 C 0 1 Y N N 17.998 -11.504 -1.230 -2.901 0.998 0.004 C16 363 14 363 H1 H1 H 0 1 N N N 11.849 -8.239 0.361 4.194 1.297 -0.004 H1 363 15 363 H2 H2 H 0 1 N N N 13.447 -10.360 3.596 2.821 -2.626 0.002 H2 363 16 363 H3 H3 H 0 1 N N N 11.403 -8.962 2.778 4.956 -1.131 -0.003 H3 363 17 363 H4 H4 H 0 1 N N N 16.054 -9.604 -1.788 -0.598 2.343 -0.002 H4 363 18 363 H5 H5 H 0 1 N N N 18.315 -10.955 1.993 -2.094 -2.187 -0.001 H5 363 19 363 H6 H6 H 0 1 N N N 20.335 -12.030 0.825 -4.589 -1.635 -0.001 H6 363 20 363 H7 H7 H 0 1 N N N 17.501 -11.491 -2.189 -2.719 2.063 0.007 H7 363 21 # 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 363 C16 N15 DOUB Y N 1 363 C16 C11 SING Y N 2 363 N15 N13 SING Y N 3 363 C9 N10 DOUB Y N 4 363 C9 C8 SING Y N 5 363 N10 C5 SING Y N 6 363 C11 C8 SING N N 7 363 C11 C12 DOUB Y N 8 363 C8 N7 DOUB Y N 9 363 N13 C12 SING Y N 10 363 C5 N3 SING Y N 11 363 C5 C6 DOUB Y N 12 363 N3 C2 SING Y N 13 363 N7 C6 SING Y N 14 363 C6 C1 SING Y N 15 363 C2 C1 DOUB Y N 16 363 N3 H1 SING N N 17 363 C1 H2 SING N N 18 363 C2 H3 SING N N 19 363 C9 H4 SING N N 20 363 C12 H5 SING N N 21 363 N13 H6 SING N N 22 363 C16 H7 SING N N 23 # 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 363 SMILES ACDLabs 12.01 n1c3ccnc3ncc1c2cnnc2 363 InChI InChI 1.03 "InChI=1S/C9H7N5/c1-2-10-9-7(1)14-8(5-11-9)6-3-12-13-4-6/h1-5H,(H,10,11)(H,12,13)" 363 InChIKey InChI 1.03 LTFQPYDMHBLAGZ-UHFFFAOYSA-N 363 SMILES_CANONICAL CACTVS 3.385 "[nH]1cc(cn1)c2cnc3[nH]ccc3n2" 363 SMILES CACTVS 3.385 "[nH]1cc(cn1)c2cnc3[nH]ccc3n2" 363 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1nc(cn2)c3c[nH]nc3" 363 SMILES "OpenEye OEToolkits" 1.7.6 "c1c[nH]c2c1nc(cn2)c3c[nH]nc3" # 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 363 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine" 363 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(1H-pyrazol-4-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 363 "Create component" 2014-06-25 RCSB 363 "Initial release" 2015-09-23 RCSB #