data_P0B # _chem_comp.id P0B _chem_comp.name "6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 Cl F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-14 _chem_comp.pdbx_modified_date 2020-07-10 _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 297.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0B _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 6YNN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P0B CAA C1 C 0 1 N N N 0.713 -4.679 4.629 -1.383 1.836 1.544 CAA P0B 1 P0B CAF C2 C 0 1 Y N N -0.625 1.341 6.584 -3.901 -2.225 -0.050 CAF P0B 2 P0B CAG C3 C 0 1 Y N N 0.116 0.592 7.456 -2.585 -2.635 -0.132 CAG P0B 3 P0B CAH C4 C 0 1 Y N N -1.320 0.716 5.520 -4.212 -0.879 -0.115 CAH P0B 4 P0B CAI C5 C 0 1 N N N 2.340 -0.104 4.850 2.674 1.184 -0.836 CAI P0B 5 P0B CAJ C6 C 0 1 N N N 1.832 -2.587 5.054 0.895 1.914 0.725 CAJ P0B 6 P0B CAK C7 C 0 1 N N N -0.390 -3.013 6.021 -0.788 0.670 -0.493 CAK P0B 7 P0B CAN C8 C 0 1 Y N N 0.192 -0.814 7.288 -1.575 -1.698 -0.273 CAN P0B 8 P0B CAO C9 C 0 1 Y N N -1.234 -0.666 5.355 -3.205 0.058 -0.262 CAO P0B 9 P0B CAP C10 C 0 1 N N N 1.839 -1.269 4.260 2.055 1.027 0.353 CAP P0B 10 P0B CAQ C11 C 0 1 Y N N -0.485 -1.440 6.243 -1.885 -0.351 -0.333 CAQ P0B 11 P0B CAR C12 C 0 1 N N N 2.320 1.050 4.082 3.758 0.335 -1.166 CAR P0B 12 P0B CAS C13 C 0 1 N N N 1.374 -0.130 2.332 3.520 -0.738 0.896 CAS P0B 13 P0B FAD F1 F 0 1 N N N 0.914 -1.545 8.138 -0.287 -2.099 -0.353 FAD P0B 14 P0B NAL N1 N 0 1 N N N 1.357 -1.246 3.030 2.485 0.059 1.219 NAL P0B 15 P0B NAM N2 N 0 1 N N N 1.837 1.001 2.850 4.152 -0.607 -0.285 NAM P0B 16 P0B NAT N3 N 0 1 N N N 0.481 -3.265 4.855 -0.326 1.104 0.832 NAT P0B 17 P0B OAB O1 O 0 1 N N N 2.797 2.256 4.570 4.330 0.454 -2.234 OAB P0B 18 P0B OAC O2 O 0 1 N N N 0.864 -0.163 0.981 3.886 -1.592 1.681 OAC P0B 19 P0B CL1 CL1 CL 0 0 N N N -2.100 -1.462 4.018 -3.597 1.747 -0.344 CL1 P0B 20 P0B H1 H1 H 0 1 N N N -0.250 -5.190 4.482 -1.699 2.690 0.946 H1 P0B 21 P0B H2 H2 H 0 1 N N N 1.337 -4.809 3.733 -2.233 1.174 1.712 H2 P0B 22 P0B H3 H3 H 0 1 N N N 1.228 -5.110 5.500 -1.000 2.185 2.503 H3 P0B 23 P0B H4 H4 H 0 1 N N N -0.680 2.413 6.707 -4.689 -2.956 0.061 H4 P0B 24 P0B H5 H5 H 0 1 N N N 0.641 1.070 8.270 -2.343 -3.687 -0.085 H5 P0B 25 P0B H6 H6 H 0 1 N N N -1.914 1.307 4.839 -5.242 -0.560 -0.051 H6 P0B 26 P0B H7 H7 H 0 1 N N N 2.725 -0.103 5.859 2.345 1.944 -1.529 H7 P0B 27 P0B H9 H9 H 0 1 N N N 2.634 -3.245 4.688 1.097 2.395 1.682 H9 P0B 28 P0B H10 H10 H 0 1 N N N 1.988 -2.377 6.122 0.759 2.676 -0.043 H10 P0B 29 P0B H11 H11 H 0 1 N N N -1.393 -3.423 5.832 0.044 0.226 -1.040 H11 P0B 30 P0B H12 H12 H 0 1 N N N 0.038 -3.490 6.915 -1.169 1.529 -1.045 H12 P0B 31 P0B H13 H13 H 0 1 N N N 1.821 1.834 2.298 4.896 -1.190 -0.502 H13 P0B 32 P0B H8 H8 H 0 1 N N N 0.978 -2.079 2.628 2.043 -0.051 2.075 H8 P0B 33 # # 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 P0B OAC CAS DOUB N N 1 P0B CAS NAM SING N N 2 P0B CAS NAL SING N N 3 P0B NAM CAR SING N N 4 P0B NAL CAP SING N N 5 P0B CL1 CAO SING N N 6 P0B CAR OAB DOUB N N 7 P0B CAR CAI SING N N 8 P0B CAP CAI DOUB N N 9 P0B CAP CAJ SING N N 10 P0B CAA NAT SING N N 11 P0B NAT CAJ SING N N 12 P0B NAT CAK SING N N 13 P0B CAO CAH DOUB Y N 14 P0B CAO CAQ SING Y N 15 P0B CAH CAF SING Y N 16 P0B CAK CAQ SING N N 17 P0B CAQ CAN DOUB Y N 18 P0B CAF CAG DOUB Y N 19 P0B CAN CAG SING Y N 20 P0B CAN FAD SING N N 21 P0B CAA H1 SING N N 22 P0B CAA H2 SING N N 23 P0B CAA H3 SING N N 24 P0B CAF H4 SING N N 25 P0B CAG H5 SING N N 26 P0B CAH H6 SING N N 27 P0B CAI H7 SING N N 28 P0B CAJ H9 SING N N 29 P0B CAJ H10 SING N N 30 P0B CAK H11 SING N N 31 P0B CAK H12 SING N N 32 P0B NAM H13 SING N N 33 P0B NAL H8 SING N N 34 # # 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 P0B InChI InChI 1.03 "InChI=1S/C13H13ClFN3O2/c1-18(6-8-5-12(19)17-13(20)16-8)7-9-10(14)3-2-4-11(9)15/h2-5H,6-7H2,1H3,(H2,16,17,19,20)" P0B InChIKey InChI 1.03 WRXCNKOWDSUZRN-UHFFFAOYSA-N P0B SMILES_CANONICAL CACTVS 3.385 "CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl" P0B SMILES CACTVS 3.385 "CN(CC1=CC(=O)NC(=O)N1)Cc2c(F)cccc2Cl" P0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1c(cccc1Cl)F)CC2=CC(=O)NC(=O)N2" P0B SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1c(cccc1Cl)F)CC2=CC(=O)NC(=O)N2" # _pdbx_chem_comp_identifier.comp_id P0B _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-[[(2-chloranyl-6-fluoranyl-phenyl)methyl-methyl-amino]methyl]-1~{H}-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0B "Create component" 2020-04-14 PDBE P0B "Initial release" 2020-07-15 RCSB ##