data_H72 # _chem_comp.id H72 _chem_comp.name "4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-19 _chem_comp.pdbx_modified_date 2020-03-06 _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 344.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H72 _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 6I83 _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 H72 C4 C1 C 0 1 Y N N -11.723 32.397 10.152 3.625 0.460 -0.876 C4 H72 1 H72 C14 C2 C 0 1 Y N N -7.454 33.425 12.020 -5.691 -2.243 -1.284 C14 H72 2 H72 C5 C3 C 0 1 Y N N -12.973 32.816 10.604 2.597 0.693 0.042 C5 H72 3 H72 C6 C4 C 0 1 Y N N -13.205 34.200 11.052 1.904 1.997 0.060 C6 H72 4 H72 C11 C5 C 0 1 N N N -8.502 35.752 9.224 -2.573 -0.510 -0.055 C11 H72 5 H72 C7 C6 C 0 1 Y N N -14.270 34.658 11.828 2.509 3.262 0.095 C7 H72 6 H72 C8 C7 C 0 1 Y N N -12.245 37.490 11.828 -0.953 4.061 0.064 C8 H72 7 H72 C9 C8 C 0 1 Y N N -11.015 37.623 11.296 -2.001 3.208 0.032 C9 H72 8 H72 C10 C9 C 0 1 Y N N -10.437 36.540 10.569 -1.760 1.819 0.006 C10 H72 9 H72 C12 C10 C 0 1 Y N N -8.140 34.509 10.003 -3.887 -1.247 -0.090 C12 H72 10 H72 C13 C11 C 0 1 Y N N -7.761 34.578 11.329 -4.482 -1.565 -1.301 C13 H72 11 H72 N1 N1 N 0 1 N N N -13.170 27.782 9.878 4.210 -4.023 0.844 N1 H72 12 H72 N2 N2 N 0 1 Y N N -14.091 35.926 12.187 1.574 4.177 0.102 N2 H72 13 H72 C3 C12 C 0 1 Y N N -11.486 31.065 9.852 4.262 -0.747 -0.897 C3 H72 14 H72 N3 N3 N 0 1 Y N N -12.868 36.281 11.699 0.319 3.559 0.071 N3 H72 15 H72 C1 C13 C 0 1 N N N -12.186 28.666 9.754 4.573 -3.056 -0.021 C1 H72 16 H72 O1 O1 O 0 1 N N N -11.024 28.315 9.494 5.468 -3.258 -0.819 O1 H72 17 H72 C2 C14 C 0 1 Y N N -12.469 30.106 10.039 3.885 -1.752 0.001 C2 H72 18 H72 N4 N4 N 0 1 N N N -9.220 36.730 10.018 -2.823 0.933 -0.028 N4 H72 19 H72 C15 C15 C 0 1 Y N N -7.548 32.226 11.369 -6.261 -2.573 -0.069 C15 H72 20 H72 N5 N5 N 0 1 Y N N -7.916 32.115 10.088 -5.667 -2.255 1.064 N5 H72 21 H72 C16 C16 C 0 1 Y N N -8.202 33.251 9.434 -4.514 -1.614 1.086 C16 H72 22 H72 N6 N6 N 0 1 Y N N -11.061 35.373 10.425 -0.520 1.363 -0.000 N6 H72 23 H72 C17 C17 C 0 1 Y N N -12.278 35.233 10.999 0.516 2.205 0.039 C17 H72 24 H72 C18 C18 C 0 1 Y N N -13.926 31.836 10.857 2.224 -0.309 0.943 C18 H72 25 H72 C19 C19 C 0 1 Y N N -13.690 30.506 10.554 2.856 -1.519 0.920 C19 H72 26 H72 H1 H1 H 0 1 N N N -10.929 33.120 10.034 3.913 1.234 -1.572 H1 H72 27 H72 H2 H2 H 0 1 N N N -7.146 33.468 13.054 -6.183 -2.507 -2.209 H2 H72 28 H72 H3 H3 H 0 1 N N N -7.576 36.214 8.852 -2.017 -0.799 0.837 H3 H72 29 H72 H4 H4 H 0 1 N N N -9.134 35.460 8.372 -1.992 -0.762 -0.943 H4 H72 30 H72 H5 H5 H 0 1 N N N -15.128 34.061 12.101 3.573 3.449 0.114 H5 H72 31 H72 H6 H6 H 0 1 N N N -12.723 38.312 12.340 -1.118 5.128 0.084 H6 H72 32 H72 H7 H7 H 0 1 N N N -10.468 38.546 11.419 -3.012 3.587 0.026 H7 H72 33 H72 H8 H8 H 0 1 N N N -7.705 35.536 11.825 -4.015 -1.290 -2.236 H8 H72 34 H72 H9 H9 H 0 1 N N N -12.983 26.807 9.761 3.497 -3.862 1.481 H9 H72 35 H72 H10 H10 H 0 1 N N N -14.097 28.092 10.088 4.663 -4.881 0.830 H10 H72 36 H72 H11 H11 H 0 1 N N N -10.521 30.770 9.467 5.056 -0.927 -1.606 H11 H72 37 H72 H12 H12 H 0 1 N N N -8.613 36.950 10.782 -3.733 1.268 -0.034 H12 H72 38 H72 H13 H13 H 0 1 N N N -7.314 31.325 11.916 -7.205 -3.098 -0.048 H13 H72 39 H72 H14 H14 H 0 1 N N N -8.499 33.178 8.398 -4.057 -1.371 2.033 H14 H72 40 H72 H15 H15 H 0 1 N N N -14.870 32.118 11.299 1.429 -0.129 1.652 H15 H72 41 H72 H16 H16 H 0 1 N N N -14.466 29.774 10.721 2.565 -2.294 1.613 H16 H72 42 # # 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 H72 C11 C12 SING N N 1 H72 C11 N4 SING N N 2 H72 C16 C12 DOUB Y N 3 H72 C16 N5 SING Y N 4 H72 O1 C1 DOUB N N 5 H72 C1 N1 SING N N 6 H72 C1 C2 SING N N 7 H72 C3 C2 DOUB Y N 8 H72 C3 C4 SING Y N 9 H72 C12 C13 SING Y N 10 H72 N4 C10 SING N N 11 H72 C2 C19 SING Y N 12 H72 N5 C15 DOUB Y N 13 H72 C4 C5 DOUB Y N 14 H72 N6 C10 DOUB Y N 15 H72 N6 C17 SING Y N 16 H72 C19 C18 DOUB Y N 17 H72 C10 C9 SING Y N 18 H72 C5 C18 SING Y N 19 H72 C5 C6 SING N N 20 H72 C17 C6 DOUB Y N 21 H72 C17 N3 SING Y N 22 H72 C6 C7 SING Y N 23 H72 C9 C8 DOUB Y N 24 H72 C13 C14 DOUB Y N 25 H72 C15 C14 SING Y N 26 H72 N3 C8 SING Y N 27 H72 N3 N2 SING Y N 28 H72 C7 N2 DOUB Y N 29 H72 C4 H1 SING N N 30 H72 C14 H2 SING N N 31 H72 C11 H3 SING N N 32 H72 C11 H4 SING N N 33 H72 C7 H5 SING N N 34 H72 C8 H6 SING N N 35 H72 C9 H7 SING N N 36 H72 C13 H8 SING N N 37 H72 N1 H9 SING N N 38 H72 N1 H10 SING N N 39 H72 C3 H11 SING N N 40 H72 N4 H12 SING N N 41 H72 C15 H13 SING N N 42 H72 C16 H14 SING N N 43 H72 C18 H15 SING N N 44 H72 C19 H16 SING N N 45 # # 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 H72 InChI InChI 1.03 "InChI=1S/C19H16N6O/c20-18(26)15-5-3-14(4-6-15)16-12-23-25-9-7-17(24-19(16)25)22-11-13-2-1-8-21-10-13/h1-10,12H,11H2,(H2,20,26)(H,22,24)" H72 InChIKey InChI 1.03 LMGXQBQAUALFTB-UHFFFAOYSA-N H72 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23" H72 SMILES CACTVS 3.385 "NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23" H72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ccn3c(n2)c(cn3)c4ccc(cc4)C(=O)N" H72 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ccn3c(n2)c(cn3)c4ccc(cc4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id H72 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H72 "Create component" 2018-11-19 EBI H72 "Initial release" 2020-03-11 RCSB ##