data_DU7 # _chem_comp.id DU7 _chem_comp.name 4-chloro-6-methylpyrimidin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H6 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-06 _chem_comp.pdbx_modified_date 2018-11-02 _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 143.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DU7 _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 6BJ7 _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 DU7 C4 C1 C 0 1 Y N N -3.461 28.214 54.688 -1.047 -1.177 -0.002 C4 DU7 1 DU7 C3 C2 C 0 1 Y N N -1.310 27.757 55.012 0.908 0.038 -0.001 C3 DU7 2 DU7 C2 C3 C 0 1 Y N N -1.409 26.484 54.580 0.166 1.210 -0.004 C2 DU7 3 DU7 C1 C4 C 0 1 Y N N -2.616 26.111 54.178 -1.217 1.118 -0.001 C1 DU7 4 DU7 CL CL1 CL 0 0 N N N 0.185 28.260 55.571 2.643 0.096 0.001 CL DU7 5 DU7 N N1 N 0 1 Y N N -2.248 28.654 55.095 0.276 -1.126 0.000 N DU7 6 DU7 N1 N2 N 0 1 N N N -4.539 29.129 54.758 -1.675 -2.411 0.001 N1 DU7 7 DU7 N2 N3 N 0 1 Y N N -3.603 26.955 54.228 -1.785 -0.076 0.001 N2 DU7 8 DU7 C C5 C 0 1 N N N -2.840 24.698 53.653 -2.064 2.365 0.002 C DU7 9 DU7 H3 H1 H 0 1 N N N -0.563 25.813 54.563 0.655 2.173 -0.005 H3 DU7 10 DU7 H5 H2 H 0 1 N N N -5.372 28.690 54.422 -1.147 -3.224 0.003 H5 DU7 11 DU7 H4 H3 H 0 1 N N N -4.672 29.415 55.707 -2.644 -2.462 -0.001 H4 DU7 12 DU7 H2 H4 H 0 1 N N N -3.894 24.576 53.364 -2.265 2.665 1.031 H2 DU7 13 DU7 H1 H5 H 0 1 N N N -2.198 24.527 52.776 -1.533 3.166 -0.513 H1 DU7 14 DU7 H H6 H 0 1 N N N -2.589 23.971 54.439 -3.006 2.166 -0.509 H DU7 15 # 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 DU7 C C1 SING N N 1 DU7 C1 N2 DOUB Y N 2 DU7 C1 C2 SING Y N 3 DU7 N2 C4 SING Y N 4 DU7 C2 C3 DOUB Y N 5 DU7 C4 N1 SING N N 6 DU7 C4 N DOUB Y N 7 DU7 C3 N SING Y N 8 DU7 C3 CL SING N N 9 DU7 C2 H3 SING N N 10 DU7 N1 H5 SING N N 11 DU7 N1 H4 SING N N 12 DU7 C H2 SING N N 13 DU7 C H1 SING N N 14 DU7 C H SING N N 15 # 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 DU7 SMILES ACDLabs 12.01 "c1(N)nc(Cl)cc(n1)C" DU7 InChI InChI 1.03 "InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)" DU7 InChIKey InChI 1.03 NPTGVVKPLWFPPX-UHFFFAOYSA-N DU7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(Cl)nc(N)n1" DU7 SMILES CACTVS 3.385 "Cc1cc(Cl)nc(N)n1" DU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)N)Cl" DU7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(n1)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 DU7 "SYSTEMATIC NAME" ACDLabs 12.01 4-chloro-6-methylpyrimidin-2-amine DU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-chloranyl-6-methyl-pyrimidin-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 DU7 "Create component" 2017-11-06 RCSB DU7 "Initial release" 2018-11-07 RCSB #