data_EK0 # _chem_comp.id EK0 _chem_comp.name "3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2012-09-14 _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 232.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EK0 _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 4G6N _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 EK0 CL CL CL 0 0 N N N 24.191 9.200 11.282 -4.984 0.522 0.031 CL EK0 1 EK0 C1 C1 C 0 1 Y N N 23.590 7.905 12.281 -3.295 0.124 -0.009 C1 EK0 2 EK0 C6 C6 C 0 1 Y N N 22.282 7.487 12.133 -2.409 0.943 -0.689 C6 EK0 3 EK0 C5 C5 C 0 1 Y N N 21.802 6.476 12.950 -1.066 0.631 -0.724 C5 EK0 4 EK0 C4 C4 C 0 1 Y N N 22.620 5.886 13.911 -0.600 -0.510 -0.072 C4 EK0 5 EK0 C3 C3 C 0 1 Y N N 23.934 6.328 14.034 -1.495 -1.330 0.611 C3 EK0 6 EK0 C2 C2 C 0 1 Y N N 24.425 7.333 13.218 -2.837 -1.007 0.644 C2 EK0 7 EK0 C7 C7 C 0 1 Y N N 22.106 4.804 14.778 0.844 -0.850 -0.107 C7 EK0 8 EK0 C9 C9 C 0 1 Y N N 20.848 4.718 15.443 1.909 0.054 0.022 C9 EK0 9 EK0 C10 C10 C 0 1 N N N 19.689 5.671 15.573 1.837 1.547 0.223 C10 EK0 10 EK0 C11 C11 C 0 1 N N N 18.733 5.250 16.683 3.205 2.035 0.716 C11 EK0 11 EK0 C12 C12 C 0 1 N N N 18.423 3.762 16.635 4.304 1.482 -0.195 C12 EK0 12 EK0 C13 C13 C 0 1 N N N 19.680 2.916 16.835 4.438 -0.030 0.025 C13 EK0 13 EK0 C8 C8 C 0 1 Y N N 20.822 3.468 16.048 3.065 -0.648 -0.064 C8 EK0 14 EK0 N2 N2 N 0 1 Y N N 22.036 2.861 15.754 2.753 -1.945 -0.238 N2 EK0 15 EK0 N1 N1 N 0 1 Y N N 22.807 3.686 14.989 1.355 -2.056 -0.258 N1 EK0 16 EK0 H5 H5 H 0 1 N N N 21.642 7.942 11.391 -2.771 1.826 -1.195 H5 EK0 17 EK0 H4 H4 H 0 1 N N N 20.781 6.141 12.840 -0.375 1.269 -1.255 H4 EK0 18 EK0 H3 H3 H 0 1 N N N 24.579 5.881 14.776 -1.140 -2.215 1.117 H3 EK0 19 EK0 H2 H2 H 0 1 N N N 25.448 7.665 13.314 -3.531 -1.640 1.177 H2 EK0 20 EK0 H7 H7 H 0 1 N N N 20.077 6.675 15.799 1.593 2.033 -0.721 H7 EK0 21 EK0 H6 H6 H 0 1 N N N 19.140 5.696 14.620 1.074 1.781 0.965 H6 EK0 22 EK0 H9 H9 H 0 1 N N N 19.191 5.486 17.655 3.231 3.124 0.696 H9 EK0 23 EK0 H8 H8 H 0 1 N N N 17.794 5.812 16.575 3.369 1.686 1.736 H8 EK0 24 EK0 H11 H11 H 0 1 N N N 17.702 3.522 17.430 4.045 1.676 -1.236 H11 EK0 25 EK0 H10 H10 H 0 1 N N N 17.983 3.521 15.656 5.250 1.968 0.041 H10 EK0 26 EK0 H12 H12 H 0 1 N N N 19.478 1.887 16.504 5.084 -0.457 -0.743 H12 EK0 27 EK0 H13 H13 H 0 1 N N N 19.946 2.912 17.902 4.864 -0.221 1.010 H13 EK0 28 EK0 H1 H1 H 0 1 N N N 22.307 1.948 16.060 3.384 -2.675 -0.330 H1 EK0 29 # 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 EK0 CL C1 SING N N 1 EK0 C6 C1 DOUB Y N 2 EK0 C6 C5 SING Y N 3 EK0 C1 C2 SING Y N 4 EK0 C5 C4 DOUB Y N 5 EK0 C2 C3 DOUB Y N 6 EK0 C4 C3 SING Y N 7 EK0 C4 C7 SING N N 8 EK0 C7 N1 DOUB Y N 9 EK0 C7 C9 SING Y N 10 EK0 N1 N2 SING Y N 11 EK0 C9 C10 SING N N 12 EK0 C9 C8 DOUB Y N 13 EK0 C10 C11 SING N N 14 EK0 N2 C8 SING Y N 15 EK0 C8 C13 SING N N 16 EK0 C12 C11 SING N N 17 EK0 C12 C13 SING N N 18 EK0 C6 H5 SING N N 19 EK0 C5 H4 SING N N 20 EK0 C3 H3 SING N N 21 EK0 C2 H2 SING N N 22 EK0 C10 H7 SING N N 23 EK0 C10 H6 SING N N 24 EK0 C11 H9 SING N N 25 EK0 C11 H8 SING N N 26 EK0 C12 H11 SING N N 27 EK0 C12 H10 SING N N 28 EK0 C13 H12 SING N N 29 EK0 C13 H13 SING N N 30 EK0 N2 H1 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 EK0 SMILES ACDLabs 12.01 "Clc3ccc(c1nnc2c1CCCC2)cc3" EK0 InChI InChI 1.03 "InChI=1S/C13H13ClN2/c14-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15-16-13/h5-8H,1-4H2,(H,15,16)" EK0 InChIKey InChI 1.03 KVEOBXMMMLVLKY-UHFFFAOYSA-N EK0 SMILES_CANONICAL CACTVS 3.370 "Clc1ccc(cc1)c2n[nH]c3CCCCc23" EK0 SMILES CACTVS 3.370 "Clc1ccc(cc1)c2n[nH]c3CCCCc23" EK0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c([nH]n2)CCCC3)Cl" EK0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c3c([nH]n2)CCCC3)Cl" # 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 EK0 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole" EK0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EK0 "Create component" 2012-08-10 RCSB EK0 "Initial release" 2012-09-14 RCSB #