data_4JJ # _chem_comp.id 4JJ _chem_comp.name 4-chlorobenzene-1,2-diamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-23 _chem_comp.pdbx_modified_date 2015-08-07 _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 142.586 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4JJ _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 4YRJ _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 4JJ C1 C1 C 0 1 Y N N 65.658 8.853 20.865 0.755 1.601 0.003 C1 4JJ 1 4JJ C2 C2 C 0 1 Y N N 64.305 8.615 21.032 -0.611 1.381 0.002 C2 4JJ 2 4JJ C3 C3 C 0 1 Y N N 63.545 8.256 19.938 -1.107 0.089 0.000 C3 4JJ 3 4JJ C4 C4 C 0 1 Y N N 64.095 8.141 18.676 -0.239 -0.989 0.000 C4 4JJ 4 4JJ C5 C5 C 0 1 Y N N 65.460 8.381 18.487 1.131 -0.776 0.001 C5 4JJ 5 4JJ CL CL1 CL 0 0 N N N 61.858 7.914 20.154 -2.822 -0.179 -0.001 CL 4JJ 6 4JJ N1 N1 N 0 1 N N N 66.027 8.249 17.249 2.010 -1.865 0.001 N1 4JJ 7 4JJ C C6 C 0 1 Y N N 66.266 8.743 19.609 1.630 0.527 -0.003 C 4JJ 8 4JJ N N2 N 0 1 N N N 67.613 8.951 19.454 3.013 0.748 -0.002 N 4JJ 9 4JJ H1 H1 H 0 1 N N N 66.257 9.129 21.721 1.138 2.611 0.003 H1 4JJ 10 4JJ H2 H2 H 0 1 N N N 63.850 8.709 22.007 -1.292 2.219 0.002 H2 4JJ 11 4JJ H3 H3 H 0 1 N N N 63.473 7.866 17.837 -0.629 -1.996 0.000 H3 4JJ 12 4JJ H4 H4 H 0 1 N N N 67.003 8.459 17.305 1.662 -2.770 0.000 H4 4JJ 13 4JJ H5 H5 H 0 1 N N N 65.906 7.311 16.925 2.969 -1.715 0.002 H5 4JJ 14 4JJ H6 H6 H 0 1 N N N 68.017 9.195 20.336 3.625 -0.005 0.002 H6 4JJ 15 4JJ H7 H7 H 0 1 N N N 68.042 8.115 19.111 3.360 1.654 -0.005 H7 4JJ 16 # 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 4JJ N1 C5 SING N N 1 4JJ C5 C4 DOUB Y N 2 4JJ C5 C SING Y N 3 4JJ C4 C3 SING Y N 4 4JJ N C SING N N 5 4JJ C C1 DOUB Y N 6 4JJ C3 CL SING N N 7 4JJ C3 C2 DOUB Y N 8 4JJ C1 C2 SING Y N 9 4JJ C1 H1 SING N N 10 4JJ C2 H2 SING N N 11 4JJ C4 H3 SING N N 12 4JJ N1 H4 SING N N 13 4JJ N1 H5 SING N N 14 4JJ N H6 SING N N 15 4JJ N H7 SING N N 16 # 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 4JJ SMILES ACDLabs 12.01 "c1cc(Cl)cc(c1N)N" 4JJ InChI InChI 1.03 "InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2" 4JJ InChIKey InChI 1.03 BXIXXXYDDJVHDL-UHFFFAOYSA-N 4JJ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(Cl)cc1N" 4JJ SMILES CACTVS 3.385 "Nc1ccc(Cl)cc1N" 4JJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)N)N" 4JJ SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1Cl)N)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 4JJ "SYSTEMATIC NAME" ACDLabs 12.01 4-chlorobenzene-1,2-diamine 4JJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 4-chloranylbenzene-1,2-diamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4JJ "Create component" 2015-03-23 RCSB 4JJ "Initial release" 2015-08-12 RCSB #