data_5O4 # _chem_comp.id 5O4 _chem_comp.name "4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 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 2015-10-29 _chem_comp.pdbx_modified_date 2016-04-15 _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 261.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5O4 _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 5EHY _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 5O4 C1 C1 C 0 1 Y N N 37.908 125.771 133.800 -3.862 0.096 -0.033 C1 5O4 1 5O4 C2 C2 C 0 1 Y N N 36.967 124.927 133.229 -2.758 0.977 0.058 C2 5O4 2 5O4 C3 C3 C 0 1 Y N N 36.805 124.864 131.832 -1.412 0.382 0.019 C3 5O4 3 5O4 C4 C4 C 0 1 Y N N 37.659 125.681 131.062 -1.310 -1.023 -0.105 C4 5O4 4 5O4 C5 C5 C 0 1 Y N N 37.697 125.643 129.614 0.019 -1.671 -0.153 C5 5O4 5 5O4 C6 C6 C 0 1 Y N N 37.703 126.753 128.729 0.452 -2.862 0.590 C6 5O4 6 5O4 C7 C7 C 0 1 Y N N 37.798 126.270 127.489 1.727 -3.079 0.230 C7 5O4 7 5O4 C8 C8 C 0 1 Y N N 37.783 124.553 128.825 1.092 -1.291 -0.899 C8 5O4 8 5O4 N1 N1 N 0 1 Y N N 35.328 123.447 132.810 -1.234 2.578 0.218 N1 5O4 9 5O4 N2 N2 N 0 1 Y N N 36.072 124.063 133.767 -2.601 2.279 0.177 N2 5O4 10 5O4 N N3 N 0 1 Y N N 38.561 126.510 131.612 -2.409 -1.753 -0.182 N 5O4 11 5O4 C C9 C 0 1 Y N N 38.669 126.541 132.947 -3.630 -1.237 -0.146 C 5O4 12 5O4 O O1 O 0 1 Y N N 37.849 124.910 127.511 2.100 -2.139 -0.653 O 5O4 13 5O4 C15 C10 C 0 1 Y N N 34.859 124.383 129.347 1.720 2.103 -0.756 C15 5O4 14 5O4 C14 C11 C 0 1 Y N N 34.172 123.992 128.212 3.095 2.006 -0.740 C14 5O4 15 5O4 C13 C12 C 0 1 Y N N 33.685 122.709 128.102 3.722 1.152 0.151 C13 5O4 16 5O4 C12 C13 C 0 1 Y N N 33.888 121.810 129.126 2.974 0.390 1.031 C12 5O4 17 5O4 C11 C14 C 0 1 Y N N 34.574 122.192 130.264 1.598 0.478 1.027 C11 5O4 18 5O4 C10 C15 C 0 1 Y N N 35.064 123.487 130.390 0.959 1.337 0.131 C10 5O4 19 5O4 C9 C16 C 0 1 Y N N 35.747 123.922 131.640 -0.514 1.441 0.124 C9 5O4 20 5O4 H1 H1 H 0 1 N N N 38.039 125.823 134.871 -4.872 0.477 -0.010 H1 5O4 21 5O4 H2 H2 H 0 1 N N N 37.642 127.795 129.008 -0.135 -3.444 1.284 H2 5O4 22 5O4 H3 H3 H 0 1 N N N 37.830 126.873 126.594 2.354 -3.879 0.595 H3 5O4 23 5O4 H4 H4 H 0 1 N N N 37.798 123.535 129.185 1.127 -0.448 -1.573 H4 5O4 24 5O4 H5 H5 H 0 1 N N N 34.607 122.770 132.957 -0.861 3.469 0.302 H5 5O4 25 5O4 H6 H6 H 0 1 N N N 39.397 127.210 133.381 -4.476 -1.905 -0.214 H6 5O4 26 5O4 H7 H7 H 0 1 N N N 35.239 125.391 129.423 1.232 2.773 -1.449 H7 5O4 27 5O4 H8 H8 H 0 1 N N N 34.017 124.696 127.408 3.685 2.598 -1.425 H8 5O4 28 5O4 H9 H9 H 0 1 N N N 33.146 122.408 127.216 4.799 1.080 0.158 H9 5O4 29 5O4 H10 H10 H 0 1 N N N 33.510 120.802 129.039 3.470 -0.274 1.723 H10 5O4 30 5O4 H11 H11 H 0 1 N N N 34.730 121.480 131.061 1.015 -0.118 1.714 H11 5O4 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 5O4 C7 O SING Y N 1 5O4 C7 C6 DOUB Y N 2 5O4 O C8 SING Y N 3 5O4 C13 C14 DOUB Y N 4 5O4 C13 C12 SING Y N 5 5O4 C14 C15 SING Y N 6 5O4 C6 C5 SING Y N 7 5O4 C8 C5 DOUB Y N 8 5O4 C12 C11 DOUB Y N 9 5O4 C15 C10 DOUB Y N 10 5O4 C5 C4 SING N N 11 5O4 C11 C10 SING Y N 12 5O4 C10 C9 SING N N 13 5O4 C4 N DOUB Y N 14 5O4 C4 C3 SING Y N 15 5O4 N C SING Y N 16 5O4 C9 C3 DOUB Y N 17 5O4 C9 N1 SING Y N 18 5O4 C3 C2 SING Y N 19 5O4 N1 N2 SING Y N 20 5O4 C C1 DOUB Y N 21 5O4 C2 N2 DOUB Y N 22 5O4 C2 C1 SING Y N 23 5O4 C1 H1 SING N N 24 5O4 C6 H2 SING N N 25 5O4 C7 H3 SING N N 26 5O4 C8 H4 SING N N 27 5O4 N1 H5 SING N N 28 5O4 C H6 SING N N 29 5O4 C15 H7 SING N N 30 5O4 C14 H8 SING N N 31 5O4 C13 H9 SING N N 32 5O4 C12 H10 SING N N 33 5O4 C11 H11 SING N N 34 # 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 5O4 InChI InChI 1.03 "InChI=1S/C16H11N3O/c1-2-4-11(5-3-1)16-14-13(18-19-16)6-8-17-15(14)12-7-9-20-10-12/h1-10H,(H,18,19)" 5O4 InChIKey InChI 1.03 DRFVQTUGIGMXRH-UHFFFAOYSA-N 5O4 SMILES_CANONICAL CACTVS 3.385 "[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4" 5O4 SMILES CACTVS 3.385 "[nH]1nc2ccnc(c3cocc3)c2c1c4ccccc4" 5O4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3c(ccnc3c4ccoc4)n[nH]2" 5O4 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)c2c3c(ccnc3c4ccoc4)n[nH]2" # 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 5O4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]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 5O4 "Create component" 2015-10-29 EBI 5O4 "Initial release" 2016-04-20 RCSB #