data_4ER # _chem_comp.id 4ER _chem_comp.name "6-(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 2015-03-11 _chem_comp.pdbx_modified_date 2016-03-04 _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 4ER _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 4YKU _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 4ER CL CL1 CL 0 0 N N N -0.626 -13.127 -25.650 -1.269 2.137 -0.004 CL 4ER 1 4ER C9 C1 C 0 1 Y N N -1.405 -11.616 -26.001 -1.919 0.527 0.002 C9 4ER 2 4ER C8 C2 C 0 1 Y N N -2.699 -11.652 -26.490 -3.287 0.333 -0.001 C8 4ER 3 4ER C7 C3 C 0 1 Y N N -3.330 -10.466 -26.819 -3.806 -0.949 -0.002 C7 4ER 4 4ER C6 C4 C 0 1 Y N N -2.670 -9.267 -26.682 -2.960 -2.043 -0.000 C6 4ER 5 4ER C5 C5 C 0 1 Y N N -1.391 -9.231 -26.159 -1.592 -1.862 0.004 C5 4ER 6 4ER C4 C6 C 0 1 Y N N -0.726 -10.411 -25.819 -1.062 -0.573 0.004 C4 4ER 7 4ER C3 C7 C 0 1 Y N N 0.653 -10.332 -25.301 0.407 -0.373 0.002 C3 4ER 8 4ER N4 N1 N 0 1 Y N N 1.615 -10.897 -26.045 0.910 0.859 0.003 N4 4ER 9 4ER C2 C8 C 0 1 Y N N 2.853 -10.808 -25.513 2.227 1.038 0.002 C2 4ER 10 4ER N3 N2 N 0 1 N N N 3.874 -11.233 -26.268 2.750 2.316 0.003 N3 4ER 11 4ER N2 N3 N 0 1 Y N N 3.150 -10.261 -24.318 3.041 -0.013 -0.001 N2 4ER 12 4ER N5 N4 N 0 1 Y N N 0.820 -9.714 -24.122 1.222 -1.424 0.004 N5 4ER 13 4ER C1 C9 C 0 1 Y N N 2.095 -9.717 -23.672 2.539 -1.243 -0.002 C1 4ER 14 4ER N1 N5 N 0 1 N N N 2.331 -9.109 -22.500 3.385 -2.334 -0.006 N1 4ER 15 4ER H8 H1 H 0 1 N N N -3.210 -12.595 -26.613 -3.952 1.184 -0.002 H8 4ER 16 4ER H7 H2 H 0 1 N N N -4.346 -10.481 -27.185 -4.876 -1.096 -0.004 H7 4ER 17 4ER H6 H3 H 0 1 N N N -3.153 -8.350 -26.984 -3.372 -3.042 -0.001 H6 4ER 18 4ER H5 H4 H 0 1 N N N -0.901 -8.280 -26.012 -0.933 -2.718 0.005 H5 4ER 19 4ER H4 H5 H 0 1 N N N 3.526 -11.562 -27.146 2.155 3.082 0.005 H4 4ER 20 4ER H3 H6 H 0 1 N N N 4.510 -10.477 -26.424 3.711 2.447 0.002 H3 4ER 21 4ER H1 H7 H 0 1 N N N 3.306 -9.163 -22.287 4.346 -2.202 -0.007 H1 4ER 22 4ER H2 H8 H 0 1 N N N 2.055 -8.150 -22.561 3.018 -3.232 -0.007 H2 4ER 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 4ER C7 C6 DOUB Y N 1 4ER C7 C8 SING Y N 2 4ER C6 C5 SING Y N 3 4ER C8 C9 DOUB Y N 4 4ER N3 C2 SING N N 5 4ER C5 C4 DOUB Y N 6 4ER N4 C2 DOUB Y N 7 4ER N4 C3 SING Y N 8 4ER C9 C4 SING Y N 9 4ER C9 CL SING N N 10 4ER C4 C3 SING N N 11 4ER C2 N2 SING Y N 12 4ER C3 N5 DOUB Y N 13 4ER N2 C1 DOUB Y N 14 4ER N5 C1 SING Y N 15 4ER C1 N1 SING N N 16 4ER C8 H8 SING N N 17 4ER C7 H7 SING N N 18 4ER C6 H6 SING N N 19 4ER C5 H5 SING N N 20 4ER N3 H4 SING N N 21 4ER N3 H3 SING N N 22 4ER N1 H1 SING N N 23 4ER N1 H2 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 4ER SMILES ACDLabs 12.01 "Clc1c(cccc1)c2nc(nc(n2)N)N" 4ER InChI InChI 1.03 "InChI=1S/C9H8ClN5/c10-6-4-2-1-3-5(6)7-13-8(11)15-9(12)14-7/h1-4H,(H4,11,12,13,14,15)" 4ER InChIKey InChI 1.03 RDRNLYCDZBVQKZ-UHFFFAOYSA-N 4ER SMILES_CANONICAL CACTVS 3.385 "Nc1nc(N)nc(n1)c2ccccc2Cl" 4ER SMILES CACTVS 3.385 "Nc1nc(N)nc(n1)c2ccccc2Cl" 4ER SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2nc(nc(n2)N)N)Cl" 4ER SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2nc(nc(n2)N)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 4ER "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine" 4ER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-(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 4ER "Create component" 2015-03-11 RCSB 4ER "Initial release" 2016-03-09 RCSB #