data_M5K # _chem_comp.id M5K _chem_comp.name 4-METHYLQUINOLIN-2-AMINE _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-18 _chem_comp.pdbx_modified_date 2016-09-16 _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 158.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5K _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 5G66 _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 M5K C01 C01 C 0 1 N N N 2.427 20.313 23.028 0.443 2.870 -0.002 C01 M5K 1 M5K C02 C02 C 0 1 Y N N 2.654 19.031 23.833 0.604 1.372 -0.003 C02 M5K 2 M5K C03 C03 C 0 1 Y N N 2.051 18.874 25.090 1.841 0.802 0.000 C03 M5K 3 M5K C12 C12 C 0 1 Y N N 3.465 17.990 23.323 -0.523 0.524 -0.000 C12 M5K 4 M5K C04 C04 C 0 1 Y N N 2.245 17.682 25.811 1.966 -0.595 0.000 C04 M5K 5 M5K N05 N05 N 0 1 N N N 1.658 17.522 27.093 3.232 -1.162 0.003 N05 M5K 6 M5K N06 N06 N 0 1 Y N N 3.067 16.715 25.332 0.910 -1.382 -0.002 N06 M5K 7 M5K C08 C08 C 0 1 Y N N 4.517 15.808 23.619 -1.454 -1.724 -0.003 C08 M5K 8 M5K C07 C07 C 0 1 Y N N 3.648 16.858 24.081 -0.330 -0.879 -0.000 C07 M5K 9 M5K C10 C10 C 0 1 Y N N 4.910 17.037 21.596 -2.891 0.195 0.005 C10 M5K 10 M5K C11 C11 C 0 1 Y N N 4.097 18.080 22.049 -1.826 1.044 0.002 C11 M5K 11 M5K C09 C09 C 0 1 Y N N 5.136 15.888 22.371 -2.704 -1.185 -0.001 C09 M5K 12 M5K H011 H011 H 0 0 N N N 3.203 21.050 23.284 0.407 3.232 -1.030 H011 M5K 13 M5K H012 H012 H 0 0 N N N 2.479 20.085 21.953 -0.482 3.136 0.509 H012 M5K 14 M5K H013 H013 H 0 0 N N N 1.436 20.726 23.268 1.288 3.326 0.514 H013 M5K 15 M5K H03 H03 H 0 1 N N N 1.441 19.664 25.502 2.723 1.424 0.002 H03 M5K 16 M5K H051 H051 H 0 0 N N N 1.956 16.654 27.491 4.018 -0.593 0.005 H051 M5K 17 M5K H052 H052 H 0 0 N N N 1.942 18.275 27.686 3.332 -2.126 0.003 H052 M5K 18 M5K H08 H08 H 0 1 N N N 4.692 14.947 24.247 -1.325 -2.796 -0.008 H08 M5K 19 M5K H09 H09 H 0 1 N N N 5.770 15.090 22.012 -3.564 -1.838 -0.005 H09 M5K 20 M5K H10 H10 H 0 1 N N N 5.376 17.117 20.625 -3.894 0.597 0.008 H10 M5K 21 M5K H11 H11 H 0 1 N N N 3.948 18.955 21.433 -1.984 2.113 0.003 H11 M5K 22 # 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 M5K C01 C02 SING N N 1 M5K C02 C03 DOUB Y N 2 M5K C02 C12 SING Y N 3 M5K C03 C04 SING Y N 4 M5K C04 N05 SING N N 5 M5K C04 N06 DOUB Y N 6 M5K N06 C07 SING Y N 7 M5K C07 C08 SING Y N 8 M5K C07 C12 DOUB Y N 9 M5K C08 C09 DOUB Y N 10 M5K C09 C10 SING Y N 11 M5K C10 C11 DOUB Y N 12 M5K C11 C12 SING Y N 13 M5K C01 H011 SING N N 14 M5K C01 H012 SING N N 15 M5K C01 H013 SING N N 16 M5K C03 H03 SING N N 17 M5K N05 H051 SING N N 18 M5K N05 H052 SING N N 19 M5K C08 H08 SING N N 20 M5K C09 H09 SING N N 21 M5K C10 H10 SING N N 22 M5K C11 H11 SING N N 23 # 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 M5K InChI InChI 1.03 "InChI=1S/C10H10N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,11,12)" M5K InChIKey InChI 1.03 LAKQBTPNPXHTNB-UHFFFAOYSA-N M5K SMILES_CANONICAL CACTVS 3.385 "Cc1cc(N)nc2ccccc12" M5K SMILES CACTVS 3.385 "Cc1cc(N)nc2ccccc12" M5K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cccc2)N" M5K SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc2c1cccc2)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 M5K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-methylquinolin-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M5K "Create component" 2016-06-18 EBI M5K "Initial release" 2016-09-21 RCSB #