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 
# 
