data_PB3 # _chem_comp.id PB3 _chem_comp.name "N,N'-BIS(3-METHYLBENZYL)PYRIMIDINE-4,6-DICARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-28 _chem_comp.pdbx_modified_date 2021-03-13 _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 374.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PB3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XUC _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 PB3 C1 C1 C 0 1 Y N N -11.643 27.426 44.933 -0.558 -0.065 -1.196 C1 PB3 1 PB3 C2 C2 C 0 1 Y N N -11.092 28.001 46.071 -1.276 -0.001 0.000 C2 PB3 2 PB3 C3 C3 C 0 1 Y N N -9.715 28.043 46.181 -0.559 0.064 1.196 C3 PB3 3 PB3 N6 N6 N 0 1 Y N N -10.815 26.898 43.919 0.770 -0.062 -1.150 N6 PB3 4 PB3 C7 C7 C 0 1 N N N -5.912 27.986 53.638 1.632 -2.053 8.287 C7 PB3 5 PB3 C8 C8 C 0 1 N N N -18.263 22.235 44.158 1.631 2.056 -8.285 C8 PB3 6 PB3 C9 C9 C 0 1 N N N -9.128 28.628 47.375 -1.268 0.134 2.498 C9 PB3 7 PB3 C11 C11 C 0 1 N N N -7.011 28.805 48.723 -1.265 0.267 4.931 C11 PB3 8 PB3 C12 C12 C 0 1 Y N N -7.196 27.992 50.001 -0.257 0.329 6.050 C12 PB3 9 PB3 C15 C15 C 0 1 N N N -13.100 27.364 44.816 -1.267 -0.137 -2.498 C15 PB3 10 PB3 C21 C21 C 0 1 Y N N -16.637 24.209 43.964 0.200 0.837 -6.631 C21 PB3 11 PB3 C24 C24 C 0 1 Y N N -15.714 23.701 46.665 1.132 -1.607 -7.523 C24 PB3 12 PB3 C30 C30 C 0 1 Y N N -8.085 26.842 50.053 0.204 1.552 6.497 C30 PB3 13 PB3 C31 C31 C 0 1 Y N N -8.266 26.083 51.244 1.128 1.609 7.524 C31 PB3 14 PB3 C32 C32 C 0 1 Y N N -7.553 26.460 52.416 1.591 0.442 8.103 C32 PB3 15 PB3 C34 C34 C 0 1 Y N N -6.488 28.357 51.185 0.208 -0.838 6.626 C34 PB3 16 PB3 N4 N4 N 0 1 Y N N -8.878 27.515 45.168 0.769 0.068 1.150 N4 PB3 17 PB3 C5 C5 C 0 1 Y N N -9.425 26.936 44.018 1.407 0.001 0.000 C5 PB3 18 PB3 N10 N10 N 0 1 N N N -7.793 28.332 47.545 -0.565 0.197 3.646 N10 PB3 19 PB3 N16 N16 N 0 1 N N N -13.595 26.419 43.918 -0.564 -0.199 -3.646 N16 PB3 20 PB3 C17 C17 C 0 1 N N N -15.044 26.194 43.685 -1.264 -0.270 -4.931 C17 PB3 21 PB3 C18 C18 C 0 1 Y N N -15.623 25.046 44.522 -0.256 -0.330 -6.049 C18 PB3 22 PB3 C4 C4 C 0 1 Y N N -17.178 23.132 44.756 1.128 0.783 -7.654 C4 PB3 23 PB3 C23 C23 C 0 1 Y N N -16.726 22.874 46.094 1.593 -0.439 -8.102 C23 PB3 24 PB3 C25 C25 C 0 1 Y N N -15.173 24.774 45.881 0.207 -1.552 -6.497 C25 PB3 25 PB3 C6 C6 C 0 1 Y N N -6.675 27.587 52.375 1.128 -0.781 7.655 C6 PB3 26 PB3 O41 O41 O 0 1 N N N -13.918 28.048 45.454 -2.482 -0.140 -2.529 O41 PB3 27 PB3 O42 O42 O 0 1 N N N -9.700 29.307 48.230 -2.482 0.135 2.529 O42 PB3 28 PB3 H2 H2 H 0 1 N N N -11.732 28.414 46.868 -2.356 -0.002 0.000 H2 PB3 29 PB3 H71 1H7 H 0 1 N N N -5.341 27.101 54.005 0.990 -2.322 9.125 H71 PB3 30 PB3 H72 2H7 H 0 1 N N N -5.227 28.865 53.606 1.620 -2.855 7.548 H72 PB3 31 PB3 H73 3H7 H 0 1 N N N -6.644 28.133 54.466 2.651 -1.903 8.643 H73 PB3 32 PB3 H81 1H8 H 0 1 N N N -17.889 21.817 43.194 0.989 2.324 -9.124 H81 PB3 33 PB3 H82 2H8 H 0 1 N N N -18.681 21.402 44.770 1.617 2.857 -7.546 H82 PB3 34 PB3 H83 3H8 H 0 1 N N N -19.104 22.877 43.807 2.651 1.907 -8.640 H83 PB3 35 PB3 H111 1H11 H 0 0 N N N -5.928 28.868 48.463 -1.889 -0.617 5.053 H111 PB3 36 PB3 H112 2H11 H 0 0 N N N -7.229 29.881 48.919 -1.890 1.159 4.956 H112 PB3 37 PB3 H21 H21 H 0 1 N N N -16.997 24.392 42.937 -0.162 1.793 -6.282 H21 PB3 38 PB3 H24 H24 H 0 1 N N N -15.357 23.515 47.692 1.495 -2.562 -7.872 H24 PB3 39 PB3 H30 H30 H 0 1 N N N -8.644 26.533 49.154 -0.157 2.464 6.046 H30 PB3 40 PB3 H31 H31 H 0 1 N N N -8.948 25.216 51.259 1.489 2.565 7.874 H31 PB3 41 PB3 H32 H32 H 0 1 N N N -7.680 25.884 53.348 2.313 0.486 8.905 H32 PB3 42 PB3 H34 H34 H 0 1 N N N -5.805 29.223 51.180 -0.152 -1.794 6.276 H34 PB3 43 PB3 H5 H5 H 0 1 N N N -8.785 26.525 43.220 2.487 0.002 0.000 H5 PB3 44 PB3 H10 H10 H 0 1 N N N -7.385 27.765 46.802 0.404 0.197 3.621 H10 PB3 45 PB3 H16 H16 H 0 1 N N N -12.884 25.882 43.422 0.405 -0.196 -3.621 H16 PB3 46 PB3 H171 1H17 H 0 0 N N N -15.251 26.037 42.601 -1.890 0.613 -5.053 H171 PB3 47 PB3 H172 2H17 H 0 0 N N N -15.622 27.134 43.848 -1.888 -1.163 -4.956 H172 PB3 48 PB3 H23 H23 H 0 1 N N N -17.154 22.044 46.681 2.316 -0.482 -8.903 H23 PB3 49 PB3 H25 H25 H 0 1 N N N -14.391 25.406 46.335 -0.152 -2.465 -6.045 H25 PB3 50 # # 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 PB3 C1 C2 SING Y N 1 PB3 C1 N6 DOUB Y N 2 PB3 C1 C15 SING N N 3 PB3 C2 C3 DOUB Y N 4 PB3 C2 H2 SING N N 5 PB3 C3 C9 SING N N 6 PB3 C3 N4 SING Y N 7 PB3 N6 C5 SING Y N 8 PB3 C7 C6 SING N N 9 PB3 C7 H71 SING N N 10 PB3 C7 H72 SING N N 11 PB3 C7 H73 SING N N 12 PB3 C8 C4 SING N N 13 PB3 C8 H81 SING N N 14 PB3 C8 H82 SING N N 15 PB3 C8 H83 SING N N 16 PB3 C9 N10 SING N N 17 PB3 C9 O42 DOUB N N 18 PB3 C11 C12 SING N N 19 PB3 C11 N10 SING N N 20 PB3 C11 H111 SING N N 21 PB3 C11 H112 SING N N 22 PB3 C12 C30 DOUB Y N 23 PB3 C12 C34 SING Y N 24 PB3 C15 N16 SING N N 25 PB3 C15 O41 DOUB N N 26 PB3 C21 C18 SING Y N 27 PB3 C21 C4 DOUB Y N 28 PB3 C21 H21 SING N N 29 PB3 C24 C23 DOUB Y N 30 PB3 C24 C25 SING Y N 31 PB3 C24 H24 SING N N 32 PB3 C30 C31 SING Y N 33 PB3 C30 H30 SING N N 34 PB3 C31 C32 DOUB Y N 35 PB3 C31 H31 SING N N 36 PB3 C32 C6 SING Y N 37 PB3 C32 H32 SING N N 38 PB3 C34 C6 DOUB Y N 39 PB3 C34 H34 SING N N 40 PB3 N4 C5 DOUB Y N 41 PB3 C5 H5 SING N N 42 PB3 N10 H10 SING N N 43 PB3 N16 C17 SING N N 44 PB3 N16 H16 SING N N 45 PB3 C17 C18 SING N N 46 PB3 C17 H171 SING N N 47 PB3 C17 H172 SING N N 48 PB3 C18 C25 DOUB Y N 49 PB3 C4 C23 SING Y N 50 PB3 C23 H23 SING N N 51 PB3 C25 H25 SING N N 52 # # 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 PB3 SMILES ACDLabs 10.04 "O=C(c2ncnc(C(=O)NCc1cccc(c1)C)c2)NCc3cccc(c3)C" PB3 SMILES_CANONICAL CACTVS 3.341 "Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1" PB3 SMILES CACTVS 3.341 "Cc1cccc(CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(C)c3)c1" PB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C" PB3 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(c1)CNC(=O)c2cc(ncn2)C(=O)NCc3cccc(c3)C" PB3 InChI InChI 1.03 "InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)" PB3 InChIKey InChI 1.03 GTBUZLPQANSGGE-UHFFFAOYSA-N # # 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 PB3 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide" PB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PB3 "Create component" 2004-10-28 RCSB PB3 "Modify descriptor" 2011-06-04 RCSB PB3 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PB3 _pdbx_chem_comp_synonyms.name "PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##