data_4XS # _chem_comp.id 4XS _chem_comp.name 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 Cl2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-18 _chem_comp.pdbx_modified_date 2015-09-25 _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 203.069 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4XS _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 5C1W _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 4XS C2 C1 C 0 1 Y N N 4.381 12.186 43.471 -1.082 -0.983 0.030 C2 4XS 1 4XS C3 C2 C 0 1 Y N N 4.084 13.712 41.719 1.191 -0.665 0.150 C3 4XS 2 4XS N4 N1 N 0 1 Y N N 3.416 14.538 42.551 1.060 0.645 0.108 N4 4XS 3 4XS C7 C3 C 0 1 N N N 3.438 15.059 39.510 3.555 -0.947 -0.886 C7 4XS 4 4XS C9 C4 C 0 1 N N N 3.457 12.625 45.876 -2.643 0.987 -0.100 C9 4XS 5 4XS CL CL1 CL 0 0 N N N 2.390 15.259 44.809 -0.301 2.933 -0.025 CL 4XS 6 4XS C C5 C 0 1 Y N N 3.261 14.123 43.829 -0.139 1.205 0.030 C 4XS 7 4XS C1 C6 C 0 1 Y N N 3.711 12.947 44.426 -1.262 0.392 -0.012 C1 4XS 8 4XS N N2 N 0 1 Y N N 4.553 12.515 42.175 0.148 -1.469 0.112 N 4XS 9 4XS CL5 CL2 CL 0 0 N N N 5.106 10.626 43.736 -2.449 -2.051 -0.019 CL5 4XS 10 4XS C6 C7 C 0 1 N N N 4.327 14.086 40.281 2.573 -1.260 0.244 C6 4XS 11 4XS C8 C8 C 0 1 N N N 4.775 15.532 40.087 3.740 -0.302 0.489 C8 4XS 12 4XS H1 H1 H 0 1 N N N 2.493 15.409 39.951 4.258 -1.729 -1.173 H1 4XS 13 4XS H2 H2 H 0 1 N N N 3.316 14.949 38.422 3.203 -0.310 -1.697 H2 4XS 14 4XS H3 H3 H 0 1 N N N 4.284 13.013 46.489 -3.031 1.154 0.905 H3 4XS 15 4XS H4 H4 H 0 1 N N N 2.514 13.092 46.195 -2.596 1.936 -0.634 H4 4XS 16 4XS H5 H5 H 0 1 N N N 3.387 11.535 46.003 -3.301 0.302 -0.634 H5 4XS 17 4XS H6 H6 H 0 1 N N N 4.855 13.338 39.671 2.629 -2.249 0.700 H6 4XS 18 4XS H7 H7 H 0 1 N N N 5.614 15.762 39.414 4.564 -0.660 1.106 H7 4XS 19 4XS H8 H8 H 0 1 N N N 4.791 16.223 40.943 3.509 0.759 0.582 H8 4XS 20 # 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 4XS C7 C8 SING N N 1 4XS C7 C6 SING N N 2 4XS C8 C6 SING N N 3 4XS C6 C3 SING N N 4 4XS C3 N DOUB Y N 5 4XS C3 N4 SING Y N 6 4XS N C2 SING Y N 7 4XS N4 C DOUB Y N 8 4XS C2 CL5 SING N N 9 4XS C2 C1 DOUB Y N 10 4XS C C1 SING Y N 11 4XS C CL SING N N 12 4XS C1 C9 SING N N 13 4XS C7 H1 SING N N 14 4XS C7 H2 SING N N 15 4XS C9 H3 SING N N 16 4XS C9 H4 SING N N 17 4XS C9 H5 SING N N 18 4XS C6 H6 SING N N 19 4XS C8 H7 SING N N 20 4XS C8 H8 SING N N 21 # 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 4XS SMILES ACDLabs 12.01 "c1(Cl)c(C)c(nc(n1)C2CC2)Cl" 4XS InChI InChI 1.03 "InChI=1S/C8H8Cl2N2/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3" 4XS InChIKey InChI 1.03 AEKXEKPMZIZYLD-UHFFFAOYSA-N 4XS SMILES_CANONICAL CACTVS 3.385 "Cc1c(Cl)nc(nc1Cl)C2CC2" 4XS SMILES CACTVS 3.385 "Cc1c(Cl)nc(nc1Cl)C2CC2" 4XS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)C2CC2)Cl" 4XS SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(nc(nc1Cl)C2CC2)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 4XS "SYSTEMATIC NAME" ACDLabs 12.01 4,6-dichloro-2-cyclopropyl-5-methylpyrimidine 4XS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4,6-bis(chloranyl)-2-cyclopropyl-5-methyl-pyrimidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4XS "Create component" 2015-06-18 RCSB 4XS "Initial release" 2015-09-30 RCSB #