data_4W5 # _chem_comp.id 4W5 _chem_comp.name "ethyl 2H-indazole-5-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-09 _chem_comp.pdbx_modified_date 2015-12-18 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4W5 _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 5BX0 _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 4W5 C4 C1 C 0 1 Y N N 18.210 -28.686 -2.763 0.710 -1.048 0.006 C4 4W5 1 4W5 C5 C2 C 0 1 Y N N 20.526 -29.895 -2.684 3.280 -1.224 -0.003 C5 4W5 2 4W5 C8 C3 C 0 1 Y N N 20.400 -27.672 -2.891 2.309 0.848 0.001 C8 4W5 3 4W5 C9 C4 C 0 1 Y N N 19.601 -28.823 -2.773 2.043 -0.600 0.002 C9 4W5 4 4W5 C10 C5 C 0 1 N N N 16.160 -27.252 -2.777 -1.713 -0.589 0.001 C10 4W5 5 4W5 C13 C6 C 0 1 N N N 14.069 -28.425 -3.012 -4.074 -0.229 -0.003 C13 4W5 6 4W5 C14 C7 C 0 1 N N N 13.807 -28.529 -4.485 -5.077 0.926 -0.005 C14 4W5 7 4W5 C1 C8 C 0 1 Y N N 19.845 -26.402 -3.026 1.214 1.743 0.005 C1 4W5 8 4W5 C2 C9 C 0 1 Y N N 18.462 -26.287 -3.014 -0.049 1.264 0.003 C2 4W5 9 4W5 C3 C10 C 0 1 Y N N 17.639 -27.415 -2.867 -0.316 -0.121 0.003 C3 4W5 10 4W5 N6 N1 N 0 1 Y N N 21.770 -29.454 -2.725 4.220 -0.271 -0.006 N6 4W5 11 4W5 N7 N2 N 0 1 Y N N 21.686 -28.093 -2.849 3.620 0.993 -0.003 N7 4W5 12 4W5 O11 O1 O 0 1 N N N 15.520 -28.434 -2.816 -2.723 0.303 -0.001 O11 4W5 13 4W5 O12 O2 O 0 1 N N N 15.597 -26.175 -2.696 -1.955 -1.780 0.001 O12 4W5 14 4W5 H1 H1 H 0 1 N N N 17.580 -29.558 -2.675 0.490 -2.105 0.006 H1 4W5 15 4W5 H2 H2 H 0 1 N N N 20.249 -30.935 -2.594 3.455 -2.290 -0.003 H2 4W5 16 4W5 H3 H3 H 0 1 N N N 13.644 -27.489 -2.621 -4.225 -0.840 0.887 H3 4W5 17 4W5 H4 H4 H 0 1 N N N 13.615 -29.280 -2.490 -4.222 -0.841 -0.893 H4 4W5 18 4W5 H5 H5 H 0 1 N N N 12.722 -28.525 -4.666 -4.929 1.538 0.885 H5 4W5 19 4W5 H6 H6 H 0 1 N N N 14.268 -27.674 -5.001 -4.926 1.537 -0.895 H6 4W5 20 4W5 H7 H7 H 0 1 N N N 14.239 -29.465 -4.869 -6.091 0.526 -0.006 H7 4W5 21 4W5 H8 H8 H 0 1 N N N 20.473 -25.531 -3.137 1.388 2.809 0.005 H8 4W5 22 4W5 H9 H9 H 0 1 N N N 18.010 -25.312 -3.120 -0.876 1.959 0.006 H9 4W5 23 4W5 H10 H10 H 0 1 N N N 22.604 -30.003 -2.676 5.176 -0.433 -0.009 H10 4W5 24 # 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 4W5 C14 C13 SING N N 1 4W5 C1 C2 DOUB Y N 2 4W5 C1 C8 SING Y N 3 4W5 C2 C3 SING Y N 4 4W5 C13 O11 SING N N 5 4W5 C8 N7 DOUB Y N 6 4W5 C8 C9 SING Y N 7 4W5 C3 C10 SING N N 8 4W5 C3 C4 DOUB Y N 9 4W5 N7 N6 SING Y N 10 4W5 O11 C10 SING N N 11 4W5 C10 O12 DOUB N N 12 4W5 C9 C4 SING Y N 13 4W5 C9 C5 DOUB Y N 14 4W5 N6 C5 SING Y N 15 4W5 C4 H1 SING N N 16 4W5 C5 H2 SING N N 17 4W5 C13 H3 SING N N 18 4W5 C13 H4 SING N N 19 4W5 C14 H5 SING N N 20 4W5 C14 H6 SING N N 21 4W5 C14 H7 SING N N 22 4W5 C1 H8 SING N N 23 4W5 C2 H9 SING N N 24 4W5 N6 H10 SING N N 25 # 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 4W5 SMILES ACDLabs 12.01 "c2c1cnnc1ccc2C(=O)OCC" 4W5 InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)" 4W5 InChIKey InChI 1.03 SKABXDPLIJIWLR-UHFFFAOYSA-N 4W5 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccc2n[nH]cc2c1" 4W5 SMILES CACTVS 3.385 "CCOC(=O)c1ccc2n[nH]cc2c1" 4W5 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1ccc2c(c1)c[nH]n2" 4W5 SMILES "OpenEye OEToolkits" 1.9.2 "CCOC(=O)c1ccc2c(c1)c[nH]n2" # 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 4W5 "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl 2H-indazole-5-carboxylate" 4W5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "ethyl 2H-indazole-5-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4W5 "Create component" 2015-06-09 EBI 4W5 "Initial release" 2015-12-23 RCSB #