data_52C # _chem_comp.id 52C _chem_comp.name "5-(2-CHLOROPHENYL)-1H-TETRAZOLE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 Cl N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 180.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 52C _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 4AJ2 _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 52C C1 C1 C 0 1 Y N N 7.174 -0.839 64.966 -2.402 1.877 0.001 C1 52C 1 52C C2 C2 C 0 1 Y N N 7.926 -0.506 63.857 -3.168 0.724 0.000 C2 52C 2 52C C3 C3 C 0 1 Y N N 7.316 0.062 62.753 -2.560 -0.518 -0.000 C3 52C 3 52C C4 C4 C 0 1 Y N N 5.946 0.292 62.775 -1.182 -0.615 -0.000 C4 52C 4 52C C5 C5 C 0 1 Y N N 5.166 -0.035 63.880 -0.404 0.544 0.000 C5 52C 5 52C C6 C6 C 0 1 Y N N 5.799 -0.610 64.987 -1.025 1.793 0.001 C6 52C 6 52C C7 C7 C 0 1 Y N N 3.714 0.204 63.926 1.073 0.448 0.001 C7 52C 7 52C N8 N8 N 0 1 Y N N 2.864 0.138 62.913 1.785 -0.659 0.000 N8 52C 8 52C N9 N9 N 0 1 Y N N 1.644 0.440 63.423 3.040 -0.387 0.001 N9 52C 9 52C N10 N10 N 0 1 Y N N 1.725 0.680 64.690 3.222 0.889 0.002 N10 52C 10 52C N11 N11 N 0 1 Y N N 3.024 0.534 65.021 1.948 1.484 -0.004 N11 52C 11 52C CL1 CL1 CL 0 0 N N N 5.233 1.010 61.377 -0.420 -2.175 -0.001 CL1 52C 12 52C H1 H1 H 0 1 N N N 7.656 -1.281 65.826 -2.883 2.843 -0.003 H1 52C 13 52C H2 H2 H 0 1 N N N 8.990 -0.689 63.851 -4.246 0.795 0.001 H2 52C 14 52C H6 H6 H 0 1 N N N 5.221 -0.877 65.860 -0.428 2.694 0.001 H6 52C 15 52C H3 H3 H 0 1 N N N 7.899 0.324 61.882 -3.163 -1.413 -0.000 H3 52C 16 52C H11 H11 H 0 1 N N N 3.408 0.653 65.937 1.740 2.431 -0.008 H11 52C 17 # 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 52C C1 C2 SING Y N 1 52C C1 C6 DOUB Y N 2 52C C2 C3 DOUB Y N 3 52C C3 C4 SING Y N 4 52C C4 C5 DOUB Y N 5 52C C4 CL1 SING N N 6 52C C5 C6 SING Y N 7 52C C5 C7 SING N N 8 52C C7 N8 DOUB Y N 9 52C C7 N11 SING Y N 10 52C N8 N9 SING Y N 11 52C N9 N10 DOUB Y N 12 52C N10 N11 SING Y N 13 52C C1 H1 SING N N 14 52C C2 H2 SING N N 15 52C C6 H6 SING N N 16 52C C3 H3 SING N N 17 52C N11 H11 SING N N 18 # 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 52C SMILES ACDLabs 12.01 Clc1ccccc1c2nnnn2 52C InChI InChI 1.03 "InChI=1S/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)" 52C InChIKey InChI 1.03 PSUIIKIEUATWCZ-UHFFFAOYSA-N 52C SMILES_CANONICAL CACTVS 3.385 "Clc1ccccc1c2[nH]nnn2" 52C SMILES CACTVS 3.385 "Clc1ccccc1c2[nH]nnn2" 52C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2[nH]nnn2)Cl" 52C SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2[nH]nnn2)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 52C "SYSTEMATIC NAME" ACDLabs 12.01 "5-(2-chlorophenyl)-1H-tetrazole" 52C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-(2-chlorophenyl)-1H-1,2,3,4-tetrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 52C "Create component" 2012-02-15 EBI 52C "Modify descriptor" 2014-09-05 RCSB #