data_8HH # _chem_comp.id 8HH _chem_comp.name "~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-05-12 _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 239.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HH _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 5N1X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8HH C1 C1 C 0 1 N N N -11.982 16.227 1.698 -1.987 -2.923 -0.001 C1 8HH 1 8HH C2 C2 C 0 1 Y N N -10.243 17.400 0.253 -1.561 -0.497 -0.003 C2 8HH 2 8HH C3 C3 C 0 1 Y N N -10.046 18.645 0.942 -0.218 -0.746 0.000 C3 8HH 3 8HH C7 C4 C 0 1 Y N N -7.978 17.807 -2.410 -1.817 3.013 0.003 C7 8HH 4 8HH C8 C5 C 0 1 Y N N -8.960 20.908 1.175 2.142 0.082 -0.003 C8 8HH 5 8HH C9 C6 C 0 1 Y N N -9.673 21.233 2.326 3.048 1.147 -0.009 C9 8HH 6 8HH C10 C7 C 0 1 Y N N -9.473 22.458 2.941 4.401 0.858 -0.006 C10 8HH 7 8HH C11 C8 C 0 1 Y N N -8.552 23.332 2.386 4.810 -0.464 0.003 C11 8HH 8 8HH C12 C9 C 0 1 Y N N -8.055 21.862 0.701 2.635 -1.222 0.006 C12 8HH 9 8HH C C10 C 0 1 N N N -13.404 16.285 1.269 -3.184 -3.876 -0.002 C 8HH 10 8HH N N1 N 0 1 N N N -11.069 16.335 0.540 -2.465 -1.538 -0.004 N 8HH 11 8HH N2 N2 N 0 1 Y N N -9.474 17.258 -0.881 -1.998 0.803 -0.000 N2 8HH 12 8HH N3 N3 N 0 1 Y N N -9.483 16.201 -1.736 -3.278 1.369 0.002 N3 8HH 13 8HH C6 C11 C 0 1 Y N N -8.548 16.568 -2.676 -3.163 2.677 0.004 C6 8HH 14 8HH C5 C12 C 0 1 Y N N -8.586 18.257 -1.254 -1.088 1.829 0.000 C5 8HH 15 8HH N1 N4 N 0 1 Y N N -8.415 19.404 -0.612 0.227 1.578 -0.002 N1 8HH 16 8HH C4 C13 C 0 1 Y N N -9.145 19.606 0.481 0.681 0.335 0.001 C4 8HH 17 8HH N4 N5 N 0 1 Y N N -7.844 23.053 1.283 3.932 -1.448 0.008 N4 8HH 18 8HH H1 H1 H 0 1 N N N -11.800 15.270 2.210 -1.385 -3.098 0.891 H1 8HH 19 8HH H2 H2 H 0 1 N N N -11.782 17.058 2.391 -1.381 -3.100 -0.889 H2 8HH 20 8HH H3 H3 H 0 1 N N N -10.610 18.843 1.841 0.149 -1.761 0.003 H3 8HH 21 8HH H4 H4 H 0 1 N N N -7.218 18.313 -2.987 -1.408 4.012 0.004 H4 8HH 22 8HH H5 H5 H 0 1 N N N -10.382 20.530 2.739 2.700 2.170 -0.015 H5 8HH 23 8HH H6 H6 H 0 1 N N N -10.022 22.726 3.832 5.130 1.655 -0.010 H6 8HH 24 8HH H7 H7 H 0 1 N N N -8.397 24.287 2.867 5.866 -0.693 0.005 H7 8HH 25 8HH H8 H8 H 0 1 N N N -7.490 21.626 -0.189 1.946 -2.054 0.011 H8 8HH 26 8HH H9 H9 H 0 1 N N N -14.057 16.202 2.150 -3.787 -3.701 -0.894 H9 8HH 27 8HH H10 H10 H 0 1 N N N -13.595 17.241 0.760 -2.829 -4.906 0.000 H10 8HH 28 8HH H11 H11 H 0 1 N N N -13.613 15.454 0.579 -3.791 -3.699 0.886 H11 8HH 29 8HH H12 H12 H 0 1 N N N -11.654 16.234 -0.265 -3.417 -1.354 -0.006 H12 8HH 30 8HH H13 H13 H 0 1 N N N -8.285 15.959 -3.528 -3.984 3.379 0.007 H13 8HH 31 # 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 8HH C6 C7 SING Y N 1 8HH C6 N3 DOUB Y N 2 8HH C7 C5 DOUB Y N 3 8HH N3 N2 SING Y N 4 8HH C5 N2 SING Y N 5 8HH C5 N1 SING Y N 6 8HH N2 C2 SING Y N 7 8HH N1 C4 DOUB Y N 8 8HH C2 N SING N N 9 8HH C2 C3 DOUB Y N 10 8HH C4 C3 SING Y N 11 8HH C4 C8 SING N N 12 8HH N C1 SING N N 13 8HH C12 C8 DOUB Y N 14 8HH C12 N4 SING Y N 15 8HH C8 C9 SING Y N 16 8HH C C1 SING N N 17 8HH N4 C11 DOUB Y N 18 8HH C9 C10 DOUB Y N 19 8HH C11 C10 SING Y N 20 8HH C1 H1 SING N N 21 8HH C1 H2 SING N N 22 8HH C3 H3 SING N N 23 8HH C7 H4 SING N N 24 8HH C9 H5 SING N N 25 8HH C10 H6 SING N N 26 8HH C11 H7 SING N N 27 8HH C12 H8 SING N N 28 8HH C H9 SING N N 29 8HH C H10 SING N N 30 8HH C H11 SING N N 31 8HH N H12 SING N N 32 8HH C6 H13 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 8HH InChI InChI 1.03 "InChI=1S/C13H13N5/c1-2-15-13-8-11(10-4-3-6-14-9-10)17-12-5-7-16-18(12)13/h3-9,15H,2H2,1H3" 8HH InChIKey InChI 1.03 BFTHMXHAOYUDNL-UHFFFAOYSA-N 8HH SMILES_CANONICAL CACTVS 3.385 "CCNc1cc(nc2ccnn12)c3cccnc3" 8HH SMILES CACTVS 3.385 "CCNc1cc(nc2ccnn12)c3cccnc3" 8HH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1cc(nc2n1ncc2)c3cccnc3" 8HH SMILES "OpenEye OEToolkits" 2.0.6 "CCNc1cc(nc2n1ncc2)c3cccnc3" # 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 8HH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-5-pyridin-3-yl-pyrazolo[1,5-a]pyrimidin-7-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 8HH "Create component" 2017-02-07 EBI 8HH "Initial release" 2017-05-17 RCSB #