data_71K
# 
_chem_comp.id                                    71K 
_chem_comp.name                                  2-methylbenzene-1,3-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-08-10 
_chem_comp.pdbx_modified_date                    2017-02-10 
_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                        122.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     71K 
_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        5SXK 
_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 
71K C3  C1  C 0 1 Y N N 58.034 43.288 74.314 1.197  1.393  0.003  C3  71K 1  
71K C2  C2  C 0 1 Y N N 57.537 43.344 75.619 0.000  2.082  -0.003 C2  71K 2  
71K C1  C3  C 0 1 Y N N 57.076 44.552 76.165 -1.197 1.393  -0.002 C1  71K 3  
71K C4  C4  C 0 1 Y N N 58.087 44.429 73.491 1.201  0.003  0.004  C4  71K 4  
71K C5  C5  C 0 1 Y N N 57.601 45.754 74.025 0.000  -0.692 -0.002 C5  71K 5  
71K C6  C6  C 0 1 N N N 57.622 47.035 73.202 0.000  -2.199 -0.000 C6  71K 6  
71K N1  N1  N 0 1 N N N 58.581 44.282 72.231 2.412  -0.693 -0.002 N1  71K 7  
71K C   C7  C 0 1 Y N N 57.079 45.759 75.438 -1.201 0.003  0.004  C   71K 8  
71K N   N2  N 0 1 N N N 56.606 46.892 76.046 -2.412 -0.693 -0.000 N   71K 9  
71K H1  H1  H 0 1 N N N 58.387 42.344 73.926 2.132  1.935  0.003  H1  71K 10 
71K H2  H2  H 0 1 N N N 57.507 42.445 76.216 0.000  3.162  -0.008 H2  71K 11 
71K H3  H3  H 0 1 N N N 56.705 44.557 77.179 -2.132 1.935  -0.006 H3  71K 12 
71K H4  H4  H 0 1 N N N 56.674 47.134 72.653 -0.005 -2.562 1.028  H4  71K 13 
71K H5  H5  H 0 1 N N N 57.750 47.899 73.871 -0.887 -2.563 -0.518 H5  71K 14 
71K H6  H6  H 0 1 N N N 58.457 46.998 72.487 0.892  -2.563 -0.509 H6  71K 15 
71K H7  H7  H 0 1 N N N 58.844 43.328 72.085 2.414  -1.663 -0.011 H7  71K 16 
71K H8  H8  H 0 1 N N N 57.880 44.541 71.566 3.251  -0.206 0.001  H8  71K 17 
71K H9  H9  H 0 1 N N N 56.311 46.673 76.976 -2.414 -1.663 -0.008 H9  71K 18 
71K H10 H10 H 0 1 N N N 57.331 47.580 76.079 -3.251 -0.206 0.004  H10 71K 19 
# 
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 
71K N1 C4  SING N N 1  
71K C6 C5  SING N N 2  
71K C4 C5  DOUB Y N 3  
71K C4 C3  SING Y N 4  
71K C5 C   SING Y N 5  
71K C3 C2  DOUB Y N 6  
71K C  N   SING N N 7  
71K C  C1  DOUB Y N 8  
71K C2 C1  SING Y N 9  
71K C3 H1  SING N N 10 
71K C2 H2  SING N N 11 
71K C1 H3  SING N N 12 
71K C6 H4  SING N N 13 
71K C6 H5  SING N N 14 
71K C6 H6  SING N N 15 
71K N1 H7  SING N N 16 
71K N1 H8  SING N N 17 
71K N  H9  SING N N 18 
71K N  H10 SING N N 19 
# 
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 
71K SMILES           ACDLabs              12.01 "c1ccc(c(c1N)C)N"                                       
71K InChI            InChI                1.03  "InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3" 
71K InChIKey         InChI                1.03  RLYCRLGLCUXUPO-UHFFFAOYSA-N                             
71K SMILES_CANONICAL CACTVS               3.385 "Cc1c(N)cccc1N"                                         
71K SMILES           CACTVS               3.385 "Cc1c(N)cccc1N"                                         
71K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1c(cccc1N)N"                                         
71K SMILES           "OpenEye OEToolkits" 2.0.5 "Cc1c(cccc1N)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 
71K "SYSTEMATIC NAME" ACDLabs              12.01 2-methylbenzene-1,3-diamine 
71K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 2-methylbenzene-1,3-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 
71K "Create component" 2016-08-10 RCSB 
71K "Initial release"  2017-02-15 RCSB 
# 
