data_2GD # _chem_comp.id 2GD _chem_comp.name "6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 Cl2 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-12 _chem_comp.pdbx_modified_date 2014-04-11 _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 269.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2GD _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 4N1T _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 2GD C13 C13 C 0 1 Y N N 16.281 -10.721 2.650 1.915 -0.914 0.168 C13 2GD 1 2GD N01 N01 N 0 1 N N N 17.476 -13.117 5.787 2.571 2.926 -1.019 N01 2GD 2 2GD C02 C02 C 0 1 Y N N 17.086 -12.250 4.754 2.348 1.621 -0.615 C02 2GD 3 2GD N03 N03 N 0 1 Y N N 15.754 -12.101 4.460 1.126 1.120 -0.703 N03 2GD 4 2GD C04 C04 C 0 1 Y N N 15.347 -11.281 3.422 0.873 -0.133 -0.324 C04 2GD 5 2GD C05 C05 C 0 1 Y N N 13.889 -11.265 3.127 -0.499 -0.687 -0.425 C05 2GD 6 2GD C06 C06 C 0 1 Y N N 13.425 -11.657 1.900 -0.706 -1.941 -0.996 C06 2GD 7 2GD C07 C07 C 0 1 Y N N 12.030 -11.702 1.679 -1.985 -2.452 -1.088 C07 2GD 8 2GD C08 C08 C 0 1 Y N N 11.168 -11.339 2.656 -3.061 -1.722 -0.616 C08 2GD 9 2GD C09 C09 C 0 1 Y N N 11.661 -10.947 3.846 -2.863 -0.476 -0.047 C09 2GD 10 2GD CL1 CL1 CL 0 0 N N N 10.630 -10.516 5.121 -4.219 0.433 0.543 CL1 2GD 11 2GD C11 C11 C 0 1 Y N N 13.031 -10.905 4.099 -1.586 0.043 0.056 C11 2GD 12 2GD CL2 CL2 CL 0 0 N N N 13.579 -10.355 5.601 -1.337 1.604 0.775 CL2 2GD 13 2GD C14 C14 C 0 1 Y N N 17.668 -10.852 3.043 3.188 -0.350 0.244 C14 2GD 14 2GD N15 N15 N 0 1 N N N 18.682 -10.242 2.258 4.256 -1.089 0.727 N15 2GD 15 2GD C16 C16 C 0 1 N N N 18.385 -9.442 1.084 4.053 -2.473 1.161 C16 2GD 16 2GD N17 N17 N 0 1 Y N N 18.025 -11.595 4.070 3.363 0.907 -0.152 N17 2GD 17 2GD H1 H1 H 0 1 N N N 16.008 -10.183 1.754 1.741 -1.931 0.487 H1 2GD 18 2GD H2 H2 H 0 1 N N N 16.665 -13.536 6.195 1.837 3.461 -1.360 H2 2GD 19 2GD H3 H3 H 0 1 N N N 18.070 -13.831 5.416 3.461 3.307 -0.960 H3 2GD 20 2GD H4 H4 H 0 1 N N N 14.114 -11.927 1.114 0.132 -2.512 -1.366 H4 2GD 21 2GD H5 H5 H 0 1 N N N 11.649 -12.029 0.723 -2.146 -3.424 -1.531 H5 2GD 22 2GD H6 H6 H 0 1 N N N 10.102 -11.363 2.484 -4.060 -2.127 -0.691 H6 2GD 23 2GD H13 H13 H 0 1 N N N 19.192 -9.646 2.878 5.139 -0.690 0.777 H13 2GD 24 2GD H14 H14 H 0 1 N N N 19.323 -9.076 0.642 3.679 -3.065 0.325 H14 2GD 25 2GD H15 H15 H 0 1 N N N 17.849 -10.058 0.347 4.999 -2.889 1.506 H15 2GD 26 2GD H16 H16 H 0 1 N N N 17.757 -8.586 1.373 3.328 -2.496 1.975 H16 2GD 27 # 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 2GD C13 C04 DOUB Y N 1 2GD C13 C14 SING Y N 2 2GD N01 C02 SING N N 3 2GD C02 N03 DOUB Y N 4 2GD C02 N17 SING Y N 5 2GD N03 C04 SING Y N 6 2GD C04 C05 SING N N 7 2GD C05 C06 DOUB Y N 8 2GD C05 C11 SING Y N 9 2GD C06 C07 SING Y N 10 2GD C07 C08 DOUB Y N 11 2GD C08 C09 SING Y N 12 2GD C09 C11 DOUB Y N 13 2GD C11 CL2 SING N N 14 2GD C14 N15 SING N N 15 2GD C14 N17 DOUB Y N 16 2GD N15 C16 SING N N 17 2GD C09 CL1 SING N N 18 2GD C13 H1 SING N N 19 2GD N01 H2 SING N N 20 2GD N01 H3 SING N N 21 2GD C06 H4 SING N N 22 2GD C07 H5 SING N N 23 2GD C08 H6 SING N N 24 2GD N15 H13 SING N N 25 2GD C16 H14 SING N N 26 2GD C16 H15 SING N N 27 2GD C16 H16 SING N N 28 # 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 2GD SMILES ACDLabs 12.01 "Clc2c(Cl)c(c1nc(nc(c1)NC)N)ccc2" 2GD InChI InChI 1.03 "InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17)" 2GD InChIKey InChI 1.03 URWCXPXBBITYLR-UHFFFAOYSA-N 2GD SMILES_CANONICAL CACTVS 3.385 "CNc1cc(nc(N)n1)c2cccc(Cl)c2Cl" 2GD SMILES CACTVS 3.385 "CNc1cc(nc(N)n1)c2cccc(Cl)c2Cl" 2GD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNc1cc(nc(n1)N)c2cccc(c2Cl)Cl" 2GD SMILES "OpenEye OEToolkits" 1.7.6 "CNc1cc(nc(n1)N)c2cccc(c2Cl)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 2GD "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine" 2GD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[2,3-bis(chloranyl)phenyl]-N4-methyl-pyrimidine-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 2GD "Create component" 2013-10-12 RCSB 2GD "Initial release" 2014-04-16 RCSB #