data_C1M # _chem_comp.id C1M _chem_comp.name "1-(4-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 "INHIBITOR OF THROMBIN" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 C1M _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 2C90 _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 C1M CL1 CL1 CL 0 0 N N N 9.976 25.561 46.475 -4.014 0.010 -0.001 CL1 C1M 1 C1M C2 C2 C 0 1 Y N N 9.965 24.157 47.511 -2.278 0.003 -0.001 C2 C1M 2 C1M C3 C3 C 0 1 Y N N 10.872 23.134 47.298 -1.583 1.199 0.002 C3 C1M 3 C1M C4 C4 C 0 1 Y N N 10.886 22.018 48.134 -0.202 1.196 0.002 C4 C1M 4 C1M C5 C5 C 0 1 Y N N 9.998 21.922 49.203 0.489 -0.008 0.001 C5 C1M 5 C1M C6 C6 C 0 1 Y N N 9.089 22.960 49.410 -0.211 -1.207 -0.002 C6 C1M 6 C1M C7 C7 C 0 1 Y N N 9.074 24.061 48.572 -1.592 -1.199 0.004 C7 C1M 7 C1M N8 N8 N 0 1 Y N N 9.998 20.776 50.047 1.892 -0.014 0.001 N8 C1M 8 C1M C9 C9 C 0 1 Y N N 9.539 19.530 49.764 2.707 -1.090 -0.000 C9 C1M 9 C1M N10 N10 N 0 1 Y N N 9.715 18.774 50.817 3.937 -0.646 -0.000 N10 C1M 10 C1M N11 N11 N 0 1 Y N N 10.277 19.444 51.745 3.954 0.638 0.001 N11 C1M 11 C1M N12 N12 N 0 1 Y N N 10.472 20.661 51.367 2.750 1.100 -0.004 N12 C1M 12 C1M H3 H3 H 0 1 N N N 11.573 23.200 46.479 -2.120 2.136 0.003 H3 C1M 13 C1M H7 H7 H 0 1 N N N 8.362 24.854 48.745 -2.137 -2.132 0.007 H7 C1M 14 C1M H4 H4 H 0 1 N N N 11.592 21.221 47.951 0.341 2.130 0.004 H4 C1M 15 C1M H6 H6 H 0 1 N N N 8.391 22.904 50.232 0.324 -2.145 -0.003 H6 C1M 16 C1M H9 H9 H 0 1 N N N 9.102 19.216 48.828 2.401 -2.126 -0.001 H9 C1M 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 C1M CL1 C2 SING N N 1 C1M C2 C3 SING Y N 2 C1M C2 C7 DOUB Y N 3 C1M C3 C4 DOUB Y N 4 C1M C4 C5 SING Y N 5 C1M C5 C6 DOUB Y N 6 C1M C5 N8 SING Y N 7 C1M C6 C7 SING Y N 8 C1M N8 C9 SING Y N 9 C1M N8 N12 SING Y N 10 C1M C9 N10 DOUB Y N 11 C1M N10 N11 SING Y N 12 C1M N11 N12 DOUB Y N 13 C1M C3 H3 SING N N 14 C1M C7 H7 SING N N 15 C1M C4 H4 SING N N 16 C1M C6 H6 SING N N 17 C1M C9 H9 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 C1M SMILES ACDLabs 10.04 "Clc1ccc(cc1)n2nnnc2" C1M SMILES_CANONICAL CACTVS 3.352 "Clc1ccc(cc1)n2cnnn2" C1M SMILES CACTVS 3.352 "Clc1ccc(cc1)n2cnnn2" C1M SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1n2cnnn2)Cl" C1M SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(ccc1n2cnnn2)Cl" C1M InChI InChI 1.03 "InChI=1S/C7H5ClN4/c8-6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H" C1M InChIKey InChI 1.03 FVXFXVKZUVWQGE-UHFFFAOYSA-N # # 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 C1M "SYSTEMATIC NAME" ACDLabs 10.04 "1-(4-chlorophenyl)-1H-tetrazole" C1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "1-(4-chlorophenyl)-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 C1M "Create component" 2005-12-08 EBI C1M "Modify aromatic_flag" 2011-06-04 RCSB C1M "Modify descriptor" 2011-06-04 RCSB C1M "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id C1M _pdbx_chem_comp_synonyms.name "INHIBITOR OF THROMBIN" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##