data_8UG # _chem_comp.id 8UG _chem_comp.name "ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 194.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8UG _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 5POX _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 8UG N1 N1 N 0 1 Y N N -9.533 9.715 3.631 -3.903 1.202 0.048 N1 8UG 1 8UG C4 C1 C 0 1 N N S -7.573 10.753 -0.361 0.322 -0.465 -0.315 C4 8UG 2 8UG C5 C2 C 0 1 N N N -6.475 9.975 0.369 -0.403 -1.722 0.170 C5 8UG 3 8UG C6 C3 C 0 1 N N N -7.071 8.792 1.138 -1.810 -1.775 -0.439 C6 8UG 4 8UG C7 C4 C 0 1 Y N N -8.128 9.363 2.013 -2.481 -0.446 -0.193 C7 8UG 5 8UG C8 C5 C 0 1 Y N N -8.811 10.516 1.748 -1.784 0.718 0.171 C8 8UG 6 8UG C10 C6 C 0 1 Y N N -9.670 10.717 2.766 -2.680 1.712 0.316 C10 8UG 7 8UG C1 C7 C 0 1 N N N -3.667 12.267 -2.155 4.808 1.504 -0.363 C1 8UG 8 8UG C2 C8 C 0 1 N N N -5.041 12.413 -2.684 4.014 0.278 0.092 C2 8UG 9 8UG O1 O1 O 0 1 N N N -5.918 11.464 -2.008 2.621 0.437 -0.285 O1 8UG 10 8UG C3 C9 C 0 1 N N N -6.807 11.841 -1.095 1.783 -0.559 0.043 C3 8UG 11 8UG C9 C10 C 0 1 N N N -8.581 11.392 0.552 -0.287 0.775 0.352 C9 8UG 12 8UG N2 N2 N 0 1 Y N N -8.580 8.873 3.180 -3.747 -0.156 -0.266 N2 8UG 13 8UG O2 O2 O 0 1 N N N -6.995 12.996 -0.830 2.201 -1.532 0.626 O2 8UG 14 8UG H1 H1 H 0 1 N N N -10.052 9.604 4.478 -4.742 1.690 0.072 H1 8UG 15 8UG H2 H2 H 0 1 N N N -8.078 10.096 -1.084 0.220 -0.382 -1.397 H2 8UG 16 8UG H3 H3 H 0 1 N N N -5.749 9.599 -0.367 0.158 -2.605 -0.136 H3 8UG 17 8UG H4 H4 H 0 1 N N N -5.966 10.646 1.076 -0.479 -1.700 1.257 H4 8UG 18 8UG H5 H5 H 0 1 N N N -7.506 8.062 0.439 -1.740 -1.959 -1.511 H5 8UG 19 8UG H6 H6 H 0 1 N N N -6.296 8.301 1.745 -2.385 -2.571 0.035 H6 8UG 20 8UG H7 H7 H 0 1 N N N -10.352 11.548 2.863 -2.461 2.732 0.596 H7 8UG 21 8UG H8 H8 H 0 1 N N N -3.001 12.981 -2.662 4.403 2.397 0.113 H8 8UG 22 8UG H9 H9 H 0 1 N N N -3.667 12.470 -1.074 5.854 1.385 -0.080 H9 8UG 23 8UG H10 H10 H 0 1 N N N -3.312 11.242 -2.336 4.734 1.604 -1.446 H10 8UG 24 8UG H11 H11 H 0 1 N N N -5.398 13.438 -2.503 4.420 -0.615 -0.385 H11 8UG 25 8UG H12 H12 H 0 1 N N N -5.043 12.210 -3.765 4.089 0.178 1.174 H12 8UG 26 8UG H13 H13 H 0 1 N N N -8.205 12.371 0.883 -0.045 0.777 1.415 H13 8UG 27 8UG H14 H14 H 0 1 N N N -9.529 11.528 0.011 0.106 1.676 -0.117 H14 8UG 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 8UG C2 C1 SING N N 1 8UG C2 O1 SING N N 2 8UG O1 C3 SING N N 3 8UG C3 O2 DOUB N N 4 8UG C3 C4 SING N N 5 8UG C4 C5 SING N N 6 8UG C4 C9 SING N N 7 8UG C5 C6 SING N N 8 8UG C9 C8 SING N N 9 8UG C6 C7 SING N N 10 8UG C8 C7 SING Y N 11 8UG C8 C10 DOUB Y N 12 8UG C7 N2 DOUB Y N 13 8UG C10 N1 SING Y N 14 8UG N2 N1 SING Y N 15 8UG N1 H1 SING N N 16 8UG C4 H2 SING N N 17 8UG C5 H3 SING N N 18 8UG C5 H4 SING N N 19 8UG C6 H5 SING N N 20 8UG C6 H6 SING N N 21 8UG C10 H7 SING N N 22 8UG C1 H8 SING N N 23 8UG C1 H9 SING N N 24 8UG C1 H10 SING N N 25 8UG C2 H11 SING N N 26 8UG C2 H12 SING N N 27 8UG C9 H13 SING N N 28 8UG C9 H14 SING N N 29 # 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 8UG SMILES ACDLabs 12.01 "n2cc1c(CCC(C1)C(OCC)=O)n2" 8UG InChI InChI 1.03 "InChI=1S/C10H14N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h6-7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1" 8UG InChIKey InChI 1.03 OYSSLPZFSXHQEY-ZETCQYMHSA-N 8UG SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)[C@H]1CCc2n[nH]cc2C1" 8UG SMILES CACTVS 3.385 "CCOC(=O)[CH]1CCc2n[nH]cc2C1" 8UG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)[C@H]1CCc2c(c[nH]n2)C1" 8UG SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)C1CCc2c(c[nH]n2)C1" # 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 8UG "SYSTEMATIC NAME" ACDLabs 12.01 "ethyl (5S)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate" 8UG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl (5~{S})-4,5,6,7-tetrahydro-2~{H}-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 8UG "Create component" 2017-03-03 RCSB 8UG "Initial release" 2017-03-15 RCSB #