data_Z2M # _chem_comp.id Z2M _chem_comp.name "3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-08 _chem_comp.pdbx_modified_date 2013-06-21 _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 225.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z2M _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 4BDJ _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 Z2M C C C 0 1 Y N N 46.963 14.317 -3.454 3.377 0.311 0.444 C Z2M 1 Z2M N N N 0 1 Y N N 47.692 17.151 -9.553 -1.943 -1.846 -0.202 N Z2M 2 Z2M O O O 0 1 Y N N 47.396 13.820 -4.663 2.075 0.197 0.750 O Z2M 3 Z2M C1 C1 C 0 1 Y N N 47.657 14.911 -5.455 1.362 1.059 -0.001 C1 Z2M 4 Z2M N1 N1 N 0 1 Y N N 48.356 16.097 -10.107 -2.954 -0.883 -0.099 N1 Z2M 5 Z2M C2 C2 C 0 1 Y N N 48.185 14.651 -6.804 -0.101 1.237 0.040 C2 Z2M 6 Z2M N2 N2 N 0 1 Y N N 49.197 13.940 -9.346 -2.839 1.583 0.119 N2 Z2M 7 Z2M C3 C3 C 0 1 Y N N 48.035 15.572 -7.870 -0.974 0.127 -0.043 C3 Z2M 8 Z2M C4 C4 C 0 1 Y N N 47.467 16.891 -8.208 -0.778 -1.264 -0.170 C4 Z2M 9 Z2M C5 C5 C 0 1 Y N N 48.588 15.121 -9.152 -2.363 0.349 0.000 C5 Z2M 10 Z2M C6 C6 C 0 1 Y N N 49.301 13.128 -8.286 -2.047 2.632 0.198 C6 Z2M 11 Z2M C7 C7 C 0 1 Y N N 48.826 13.432 -7.028 -0.670 2.506 0.163 C7 Z2M 12 Z2M C8 C8 C 0 1 N N N 46.701 17.880 -7.373 0.555 -1.961 -0.255 C8 Z2M 13 Z2M C9 C9 C 0 1 N N N 46.514 19.316 -7.790 0.885 -2.991 0.828 C9 Z2M 14 Z2M C10 C10 C 0 1 N N N 45.361 18.397 -7.831 0.553 -3.454 -0.592 C10 Z2M 15 Z2M C11 C11 C 0 1 Y N N 47.396 16.046 -4.770 2.227 1.738 -0.803 C11 Z2M 16 Z2M C12 C12 C 0 1 Y N N 46.948 15.643 -3.471 3.516 1.253 -0.511 C12 Z2M 17 Z2M H H H 0 1 N N N 46.675 13.710 -2.608 4.181 -0.254 0.893 H Z2M 18 Z2M HN1 HN1 H 0 1 N N N 48.635 16.037 -11.065 -3.908 -1.057 -0.098 HN1 Z2M 19 Z2M H6 H6 H 0 1 N N N 49.788 12.174 -8.426 -2.484 3.615 0.294 H6 Z2M 20 Z2M H7 H7 H 0 1 N N N 48.950 12.728 -6.218 -0.041 3.382 0.230 H7 Z2M 21 Z2M H8 H8 H 0 1 N N N 46.785 17.726 -6.287 1.377 -1.359 -0.643 H8 Z2M 22 Z2M H9 H9 H 0 1 N N N 46.551 20.115 -7.035 1.923 -3.066 1.152 H9 Z2M 23 Z2M H9A H9A H 0 1 N N N 46.961 19.677 -8.728 0.137 -3.164 1.601 H9A Z2M 24 Z2M H10 H10 H 0 1 N N N 44.951 18.075 -8.800 -0.414 -3.931 -0.753 H10 Z2M 25 Z2M H10A H10A H 0 0 N N N 44.542 18.513 -7.106 1.372 -3.833 -1.202 H10A Z2M 26 Z2M H11 H11 H 0 1 N N N 47.504 17.058 -5.131 1.974 2.502 -1.524 H11 Z2M 27 Z2M H12 H12 H 0 1 N N N 46.654 16.294 -2.661 4.441 1.574 -0.966 H12 Z2M 28 # 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 Z2M C O SING Y N 1 Z2M C C12 DOUB Y N 2 Z2M N N1 SING Y N 3 Z2M N C4 DOUB Y N 4 Z2M O C1 SING Y N 5 Z2M C1 C2 SING N N 6 Z2M C1 C11 DOUB Y N 7 Z2M N1 C5 SING Y N 8 Z2M C2 C3 DOUB Y N 9 Z2M C2 C7 SING Y N 10 Z2M N2 C5 DOUB Y N 11 Z2M N2 C6 SING Y N 12 Z2M C3 C4 SING Y N 13 Z2M C3 C5 SING Y N 14 Z2M C4 C8 SING N N 15 Z2M C6 C7 DOUB Y N 16 Z2M C8 C9 SING N N 17 Z2M C8 C10 SING N N 18 Z2M C9 C10 SING N N 19 Z2M C11 C12 SING Y N 20 Z2M C H SING N N 21 Z2M N1 HN1 SING N N 22 Z2M C6 H6 SING N N 23 Z2M C7 H7 SING N N 24 Z2M C8 H8 SING N N 25 Z2M C9 H9 SING N N 26 Z2M C9 H9A SING N N 27 Z2M C10 H10 SING N N 28 Z2M C10 H10A SING N N 29 Z2M C11 H11 SING N N 30 Z2M C12 H12 SING N N 31 # 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 Z2M SMILES ACDLabs 12.01 "n3c(c2c(c1occc1)ccnc2n3)C4CC4" Z2M InChI InChI 1.03 "InChI=1S/C13H11N3O/c1-2-10(17-7-1)9-5-6-14-13-11(9)12(15-16-13)8-3-4-8/h1-2,5-8H,3-4H2,(H,14,15,16)" Z2M InChIKey InChI 1.03 CVODVHVJEVVKKB-UHFFFAOYSA-N Z2M SMILES_CANONICAL CACTVS 3.370 "C1CC1c2n[nH]c3nccc(c4occc4)c23" Z2M SMILES CACTVS 3.370 "C1CC1c2n[nH]c3nccc(c4occc4)c23" Z2M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)c2ccnc3c2c(n[nH]3)C4CC4" Z2M SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)c2ccnc3c2c(n[nH]3)C4CC4" # 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 Z2M "SYSTEMATIC NAME" ACDLabs 12.01 "3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine" Z2M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-cyclopropyl-4-(furan-2-yl)-1H-pyrazolo[3,4-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z2M "Create component" 2012-10-08 EBI Z2M "Initial release" 2013-06-26 RCSB #