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 #