data_C0H # _chem_comp.id C0H _chem_comp.name "~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-03 _chem_comp.pdbx_modified_date 2018-10-19 _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 221.646 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C0H _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 6EW6 _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 C0H C1 C1 C 0 1 Y N N 12.006 2.637 -11.356 -3.397 -1.766 0.039 C1 C0H 1 C0H C2 C2 C 0 1 Y N N 11.054 3.048 -12.274 -3.521 -0.399 -0.131 C2 C0H 2 C0H C3 C3 C 0 1 Y N N 11.102 2.549 -13.565 -2.409 0.415 -0.032 C3 C0H 3 C0H C7 C4 C 0 1 Y N N 14.216 0.318 -17.979 2.551 -1.587 -0.585 C7 C0H 4 C0H C8 C5 C 0 1 Y N N 15.487 1.290 -16.406 3.506 0.400 0.065 C8 C0H 5 C0H CL CL1 CL 0 0 N N N 9.999 3.190 -14.732 -2.566 2.131 -0.243 CL C0H 6 C0H C4 C6 C 0 1 Y N N 12.127 1.710 -13.979 -1.164 -0.142 0.238 C4 C0H 7 C0H C5 C7 C 0 1 Y N N 13.022 1.237 -13.016 -1.044 -1.515 0.407 C5 C0H 8 C0H C C8 C 0 1 Y N N 12.916 1.661 -11.699 -2.160 -2.322 0.312 C C0H 9 C0H N N1 N 0 1 N N N 12.173 1.276 -15.326 -0.036 0.679 0.339 N C0H 10 C0H C6 C9 C 0 1 Y N N 13.254 1.132 -16.142 1.220 0.160 0.094 C6 C0H 11 C0H N3 N2 N 0 1 Y N N 14.415 1.601 -15.650 2.300 0.905 0.302 N3 C0H 12 C0H N4 N3 N 0 1 N N N 16.682 1.682 -15.950 4.631 1.170 0.280 N4 C0H 13 C0H N2 N4 N 0 1 Y N N 15.446 0.691 -17.624 3.628 -0.849 -0.379 N2 C0H 14 C0H N1 N5 N 0 1 Y N N 13.061 0.589 -17.362 1.350 -1.088 -0.350 N1 C0H 15 C0H H1 H1 H 0 1 N N N 12.035 3.081 -10.372 -4.267 -2.400 -0.039 H1 C0H 16 C0H H2 H2 H 0 1 N N N 10.284 3.749 -11.987 -4.489 0.032 -0.341 H2 C0H 17 C0H H5 H3 H 0 1 N N N 14.144 -0.277 -18.877 2.653 -2.598 -0.949 H5 C0H 18 C0H H3 H4 H 0 1 N N N 13.798 0.540 -13.297 -0.078 -1.950 0.617 H3 C0H 19 C0H H H5 H 0 1 N N N 13.549 1.225 -10.940 -2.067 -3.390 0.444 H C0H 20 C0H H4 H6 H 0 1 N N N 11.290 1.043 -15.734 -0.136 1.613 0.581 H4 C0H 21 C0H H7 H7 H 0 1 N N N 17.387 1.455 -16.622 4.542 2.080 0.604 H7 C0H 22 C0H H6 H8 H 0 1 N N N 16.673 2.670 -15.798 5.512 0.801 0.107 H6 C0H 23 # 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 C0H C7 N2 DOUB Y N 1 C0H C7 N1 SING Y N 2 C0H N2 C8 SING Y N 3 C0H N1 C6 DOUB Y N 4 C0H C8 N4 SING N N 5 C0H C8 N3 DOUB Y N 6 C0H C6 N3 SING Y N 7 C0H C6 N SING N N 8 C0H N C4 SING N N 9 C0H CL C3 SING N N 10 C0H C4 C3 DOUB Y N 11 C0H C4 C5 SING Y N 12 C0H C3 C2 SING Y N 13 C0H C5 C DOUB Y N 14 C0H C2 C1 DOUB Y N 15 C0H C C1 SING Y N 16 C0H C1 H1 SING N N 17 C0H C2 H2 SING N N 18 C0H C7 H5 SING N N 19 C0H C5 H3 SING N N 20 C0H C H SING N N 21 C0H N H4 SING N N 22 C0H N4 H7 SING N N 23 C0H N4 H6 SING N N 24 # 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 C0H InChI InChI 1.03 "InChI=1S/C9H8ClN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)" C0H InChIKey InChI 1.03 KKDOZPQOEFYIRU-UHFFFAOYSA-N C0H SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc(Nc2ccccc2Cl)n1" C0H SMILES CACTVS 3.385 "Nc1ncnc(Nc2ccccc2Cl)n1" C0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Nc2ncnc(n2)N)Cl" C0H SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)Nc2ncnc(n2)N)Cl" # 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 C0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-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 C0H "Create component" 2017-11-03 EBI C0H "Initial release" 2018-10-24 RCSB #