data_0J6 # _chem_comp.id 0J6 _chem_comp.name "N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-20 _chem_comp.pdbx_modified_date 2012-03-23 _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 305.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0J6 _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 4DE1 _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 0J6 O14 O14 O 0 1 N N N -9.212 55.432 13.803 0.182 -0.635 -0.552 O14 0J6 1 0J6 C13 C13 C 0 1 N N N -8.888 55.596 12.616 0.799 0.312 -0.104 C13 0J6 2 0J6 C15 C15 C 0 1 Y N N -9.693 56.510 11.742 2.267 0.244 0.020 C15 0J6 3 0J6 C20 C20 C 0 1 Y N N -10.716 57.250 12.348 2.929 -0.902 -0.377 C20 0J6 4 0J6 C19 C19 C 0 1 Y N N -11.427 58.159 11.583 4.329 -0.966 -0.258 C19 0J6 5 0J6 C23 C23 C 0 1 Y N N -12.521 59.022 11.941 5.288 -1.922 -0.547 C23 0J6 6 0J6 N22 N22 N 0 1 Y N N -12.835 59.684 10.807 6.483 -1.417 -0.218 N22 0J6 7 0J6 N21 N21 N 0 1 Y N N -11.997 59.260 9.773 6.332 -0.123 0.292 N21 0J6 8 0J6 C18 C18 C 0 1 Y N N -11.131 58.320 10.238 5.051 0.195 0.288 C18 0J6 9 0J6 C17 C17 C 0 1 Y N N -10.119 57.596 9.618 4.315 1.338 0.676 C17 0J6 10 0J6 C16 C16 C 0 1 Y N N -9.378 56.700 10.377 2.970 1.353 0.537 C16 0J6 11 0J6 N12 N12 N 0 1 N N N -7.804 54.999 12.103 0.141 1.426 0.275 N12 0J6 12 0J6 C8 C8 C 0 1 Y N N -6.944 54.161 12.824 -1.237 1.531 0.062 C8 0J6 13 0J6 C7 C7 C 0 1 Y N N -5.602 54.149 12.458 -2.043 0.409 0.177 C7 0J6 14 0J6 C9 C9 C 0 1 Y N N -7.400 53.329 13.861 -1.799 2.761 -0.259 C9 0J6 15 0J6 C10 C10 C 0 1 Y N N -6.471 52.569 14.568 -3.161 2.869 -0.469 C10 0J6 16 0J6 C11 C11 C 0 1 Y N N -5.116 52.558 14.243 -3.971 1.757 -0.361 C11 0J6 17 0J6 C6 C6 C 0 1 Y N N -4.714 53.344 13.177 -3.417 0.519 -0.035 C6 0J6 18 0J6 C2 C2 C 0 1 Y N N -3.293 53.344 12.809 -4.284 -0.674 0.087 C2 0J6 19 0J6 N3 N3 N 0 1 Y N N -2.808 53.628 11.588 -5.627 -0.716 -0.096 N3 0J6 20 0J6 N4 N4 N 0 1 Y N N -1.442 53.452 11.662 -5.988 -2.057 0.128 N4 0J6 21 0J6 N5 N5 N 0 1 Y N N -1.129 53.062 12.922 -4.904 -2.693 0.413 N5 0J6 22 0J6 N1 N1 N 0 1 Y N N -2.278 53.018 13.630 -3.897 -1.896 0.388 N1 0J6 23 0J6 H1 H1 H 0 1 N N N -10.946 57.114 13.394 2.377 -1.741 -0.775 H1 0J6 24 0J6 H2 H2 H 0 1 N N N -12.990 59.119 12.909 5.105 -2.902 -0.964 H2 0J6 25 0J6 H3 H3 H 0 1 N N N -13.556 60.372 10.721 7.330 -1.880 -0.318 H3 0J6 26 0J6 H4 H4 H 0 1 N N N -9.913 57.728 8.566 4.826 2.199 1.079 H4 0J6 27 0J6 H5 H5 H 0 1 N N N -8.565 56.151 9.927 2.419 2.232 0.837 H5 0J6 28 0J6 H6 H6 H 0 1 N N N -7.594 55.163 11.139 0.624 2.155 0.695 H6 0J6 29 0J6 H7 H7 H 0 1 N N N -5.252 54.751 11.633 -1.609 -0.547 0.431 H7 0J6 30 0J6 H8 H8 H 0 1 N N N -8.451 53.280 14.105 -1.170 3.635 -0.345 H8 0J6 31 0J6 H9 H9 H 0 1 N N N -6.813 51.967 15.397 -3.592 3.827 -0.718 H9 0J6 32 0J6 H10 H10 H 0 1 N N N -4.409 51.961 14.800 -5.035 1.845 -0.525 H10 0J6 33 0J6 H11 H11 H 0 1 N N N -3.333 53.911 10.785 -6.213 0.020 -0.331 H11 0J6 34 # 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 0J6 C17 C18 SING Y N 1 0J6 C17 C16 DOUB Y N 2 0J6 N21 C18 DOUB Y N 3 0J6 N21 N22 SING Y N 4 0J6 C18 C19 SING Y N 5 0J6 C16 C15 SING Y N 6 0J6 N22 C23 SING Y N 7 0J6 C19 C23 DOUB Y N 8 0J6 C19 C20 SING Y N 9 0J6 N3 N4 SING Y N 10 0J6 N3 C2 SING Y N 11 0J6 N4 N5 DOUB Y N 12 0J6 C15 C20 DOUB Y N 13 0J6 C15 C13 SING N N 14 0J6 N12 C13 SING N N 15 0J6 N12 C8 SING N N 16 0J6 C7 C8 DOUB Y N 17 0J6 C7 C6 SING Y N 18 0J6 C13 O14 DOUB N N 19 0J6 C2 C6 SING N N 20 0J6 C2 N1 DOUB Y N 21 0J6 C8 C9 SING Y N 22 0J6 N5 N1 SING Y N 23 0J6 C6 C11 DOUB Y N 24 0J6 C9 C10 DOUB Y N 25 0J6 C11 C10 SING Y N 26 0J6 C20 H1 SING N N 27 0J6 C23 H2 SING N N 28 0J6 N22 H3 SING N N 29 0J6 C17 H4 SING N N 30 0J6 C16 H5 SING N N 31 0J6 N12 H6 SING N N 32 0J6 C7 H7 SING N N 33 0J6 C9 H8 SING N N 34 0J6 C10 H9 SING N N 35 0J6 C11 H10 SING N N 36 0J6 N3 H11 SING N N 37 # 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 0J6 SMILES ACDLabs 12.01 "O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4" 0J6 InChI InChI 1.03 "InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22)" 0J6 InChIKey InChI 1.03 UWMWXBXKWPTZOO-UHFFFAOYSA-N 0J6 SMILES_CANONICAL CACTVS 3.370 "O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3" 0J6 SMILES CACTVS 3.370 "O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3" 0J6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4" 0J6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4" # 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 0J6 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide" 0J6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0J6 "Create component" 2012-01-20 RCSB #