data_FRZ # _chem_comp.id FRZ _chem_comp.name "5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms FR180204 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 327.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FRZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1TVO _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 FRZ C1 C1 C 0 1 Y N N 11.504 -5.724 14.446 -2.950 -4.113 0.061 C1 FRZ 1 FRZ C2 C2 C 0 1 Y N N 11.156 -5.258 15.778 -3.515 -2.902 -0.130 C2 FRZ 2 FRZ N3 N3 N 0 1 Y N N 9.805 -4.989 16.094 -2.759 -1.766 -0.095 N3 FRZ 3 FRZ C4 C4 C 0 1 Y N N 8.711 -5.128 15.210 -1.410 -1.847 0.136 C4 FRZ 4 FRZ C5 C5 C 0 1 Y N N 9.018 -5.561 13.853 -0.804 -3.097 0.338 C5 FRZ 5 FRZ C6 C6 C 0 1 Y N N 10.402 -5.857 13.496 -1.571 -4.223 0.300 C6 FRZ 6 FRZ N7 N7 N 0 1 Y N N 9.348 -4.591 17.425 -3.089 -0.415 -0.257 N7 FRZ 7 FRZ C8 C8 C 0 1 Y N N 7.941 -4.520 17.318 -1.998 0.318 -0.128 C8 FRZ 8 FRZ C9 C9 C 0 1 Y N N 7.501 -4.836 15.962 -0.909 -0.540 0.116 C9 FRZ 9 FRZ C10 C10 C 0 1 Y N N 6.139 -4.820 15.429 0.500 -0.135 0.319 C10 FRZ 10 FRZ C11 C11 C 0 1 Y N N 7.243 -4.158 18.546 -1.931 1.796 -0.231 C11 FRZ 11 FRZ C12 C12 C 0 1 Y N N 7.809 -3.167 19.458 -0.883 2.401 -0.922 C12 FRZ 12 FRZ C13 C13 C 0 1 Y N N 7.064 -2.602 20.578 -0.825 3.777 -1.016 C13 FRZ 13 FRZ C14 C14 C 0 1 Y N N 5.699 -3.009 20.854 -1.805 4.555 -0.426 C14 FRZ 14 FRZ C15 C15 C 0 1 Y N N 5.122 -4.026 19.993 -2.848 3.959 0.262 C15 FRZ 15 FRZ C16 C16 C 0 1 Y N N 5.890 -4.579 18.887 -2.919 2.584 0.356 C16 FRZ 16 FRZ C22 C22 C 0 1 Y N N 5.224 -3.686 15.609 1.522 -0.800 -0.360 C22 FRZ 17 FRZ C23 C23 C 0 1 Y N N 3.783 -3.715 15.405 2.830 -0.369 -0.131 C23 FRZ 18 FRZ C24 C24 C 0 1 Y N N 3.098 -4.909 14.975 3.040 0.696 0.773 C24 FRZ 19 FRZ N25 N25 N 0 1 Y N N 3.930 -6.035 14.741 1.996 1.259 1.367 N25 FRZ 20 FRZ N26 N26 N 0 1 Y N N 5.509 -6.006 14.966 0.794 0.864 1.149 N26 FRZ 21 FRZ C27 C27 C 0 1 Y N N 2.743 -2.744 15.632 4.150 -0.774 -0.609 C27 FRZ 22 FRZ N28 N28 N 0 1 Y N N 1.471 -3.292 15.370 5.031 0.001 -0.032 N28 FRZ 23 FRZ N29 N29 N 0 1 Y N N 1.712 -4.651 14.957 4.391 0.909 0.817 N29 FRZ 24 FRZ N30 N30 N 0 1 N N N 2.901 -1.433 16.117 4.421 -1.798 -1.520 N30 FRZ 25 FRZ H1 H1 H 0 1 N N N 12.545 -5.963 14.171 -3.562 -5.002 0.030 H1 FRZ 26 FRZ H2 H2 H 0 1 N N N 11.923 -5.107 16.555 -4.577 -2.831 -0.313 H2 FRZ 27 FRZ H5 H5 H 0 1 N N N 8.213 -5.663 13.105 0.258 -3.166 0.520 H5 FRZ 28 FRZ H6 H6 H 0 1 N N N 10.623 -6.194 12.469 -1.121 -5.193 0.452 H6 FRZ 29 FRZ H12 H12 H 0 1 N N N 8.846 -2.829 19.293 -0.117 1.795 -1.383 H12 FRZ 30 FRZ H13 H13 H 0 1 N N N 7.542 -1.851 21.229 -0.014 4.247 -1.551 H13 FRZ 31 FRZ H14 H14 H 0 1 N N N 5.124 -2.564 21.683 -1.756 5.631 -0.501 H14 FRZ 32 FRZ H15 H15 H 0 1 N N N 4.094 -4.380 20.180 -3.610 4.571 0.721 H15 FRZ 33 FRZ H16 H16 H 0 1 N N N 5.418 -5.363 18.271 -3.733 2.120 0.893 H16 FRZ 34 FRZ H22 H22 H 0 1 N N N 5.659 -2.723 15.926 1.309 -1.613 -1.038 H22 FRZ 35 FRZ H29 H29 H 0 1 N N N 1.187 -5.322 15.517 4.835 1.584 1.353 H29 FRZ 36 FRZ H301 1H30 H 0 0 N N N 2.164 -0.745 16.277 5.337 -1.987 -1.778 H301 FRZ 37 FRZ H302 2H30 H 0 0 N N N 3.577 -0.983 15.500 3.694 -2.321 -1.891 H302 FRZ 38 # # 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 FRZ C1 C2 DOUB Y N 1 FRZ C1 C6 SING Y N 2 FRZ C1 H1 SING N N 3 FRZ C2 N3 SING Y N 4 FRZ C2 H2 SING N N 5 FRZ N3 C4 SING Y N 6 FRZ N3 N7 SING Y N 7 FRZ C4 C5 SING Y N 8 FRZ C4 C9 DOUB Y N 9 FRZ C5 C6 DOUB Y N 10 FRZ C5 H5 SING N N 11 FRZ C6 H6 SING N N 12 FRZ N7 C8 DOUB Y N 13 FRZ C8 C9 SING Y N 14 FRZ C8 C11 SING Y N 15 FRZ C9 C10 SING Y N 16 FRZ C10 C22 DOUB Y N 17 FRZ C10 N26 SING Y N 18 FRZ C11 C12 DOUB Y N 19 FRZ C11 C16 SING Y N 20 FRZ C12 C13 SING Y N 21 FRZ C12 H12 SING N N 22 FRZ C13 C14 DOUB Y N 23 FRZ C13 H13 SING N N 24 FRZ C14 C15 SING Y N 25 FRZ C14 H14 SING N N 26 FRZ C15 C16 DOUB Y N 27 FRZ C15 H15 SING N N 28 FRZ C16 H16 SING N N 29 FRZ C22 C23 SING Y N 30 FRZ C22 H22 SING N N 31 FRZ C23 C24 DOUB Y N 32 FRZ C23 C27 SING Y N 33 FRZ C24 N25 SING Y N 34 FRZ C24 N29 SING Y N 35 FRZ N25 N26 DOUB Y N 36 FRZ C27 N28 DOUB Y N 37 FRZ C27 N30 SING N N 38 FRZ N28 N29 SING Y N 39 FRZ N29 H29 SING N N 40 FRZ N30 H301 SING N N 41 FRZ N30 H302 SING N N 42 # # 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 FRZ SMILES ACDLabs 10.04 "n1nc5c(cc1c3c4ccccn4nc3c2ccccc2)c(nn5)N" FRZ SMILES_CANONICAL CACTVS 3.341 "Nc1n[nH]c2nnc(cc12)c3c4ccccn4nc3c5ccccc5" FRZ SMILES CACTVS 3.341 "Nc1n[nH]c2nnc(cc12)c3c4ccccn4nc3c5ccccc5" FRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N" FRZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(n[nH]c5nn4)N" FRZ InChI InChI 1.03 "InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)" FRZ InChIKey InChI 1.03 XVECMUKVOMUNLE-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 FRZ "SYSTEMATIC NAME" ACDLabs 10.04 "5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine" FRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[5,4-c]pyridazin-3-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 FRZ "Create component" 2004-07-02 RCSB FRZ "Modify aromatic_flag" 2011-06-04 RCSB FRZ "Modify descriptor" 2011-06-04 RCSB FRZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FRZ _pdbx_chem_comp_synonyms.name FR180204 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##