data_P0W # _chem_comp.id P0W _chem_comp.name "6-[[methyl-[(1-phenylpyrazol-3-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 N5 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 311.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0W _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 6YNO _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 P0W CAA C1 C 0 1 N N N -0.188 -4.172 5.624 -0.770 -3.132 1.433 CAA P0W 1 P0W CAD C2 C 0 1 Y N N 1.462 5.398 7.413 5.681 2.288 0.147 CAD P0W 2 P0W CAE C3 C 0 1 Y N N 0.519 5.384 6.399 4.344 2.641 0.118 CAE P0W 3 P0W CAF C4 C 0 1 Y N N 1.870 4.199 8.013 6.051 0.961 0.025 CAF P0W 4 P0W CAG C5 C 0 1 Y N N -0.031 4.164 5.963 3.375 1.669 -0.033 CAG P0W 5 P0W CAH C6 C 0 1 Y N N 1.320 2.970 7.576 5.086 -0.016 -0.121 CAH P0W 6 P0W CAI C7 C 0 1 Y N N -1.247 0.108 4.959 1.781 -2.588 -0.565 CAI P0W 7 P0W CAJ C8 C 0 1 Y N N -0.939 1.468 5.040 2.983 -1.980 -0.440 CAJ P0W 8 P0W CAK C9 C 0 1 N N N 2.226 -0.099 4.740 -3.865 -0.324 -0.824 CAK P0W 9 P0W CAL C10 C 0 1 N N N -0.613 -1.987 6.455 -0.695 -1.832 -0.609 CAL P0W 10 P0W CAM C11 C 0 1 N N N 1.411 -2.491 5.129 -2.734 -1.922 0.694 CAM P0W 11 P0W CAQ C12 C 0 1 Y N N -0.620 -0.461 6.077 0.791 -1.600 -0.510 CAQ P0W 12 P0W CAR C13 C 0 1 N N N 1.586 -1.216 4.238 -3.214 -0.539 0.340 CAR P0W 13 P0W CAS C14 C 0 1 Y N N 0.379 2.956 6.572 3.744 0.336 -0.156 CAS P0W 14 P0W CAT C15 C 0 1 N N N 2.338 1.004 3.925 -4.301 0.986 -1.137 CAT P0W 15 P0W CAU C16 C 0 1 N N N 1.241 -0.105 2.261 -3.416 1.745 0.887 CAU P0W 16 P0W NAN N1 N 0 1 Y N N 0.004 0.502 6.718 1.378 -0.440 -0.357 NAN P0W 17 P0W NAO N2 N 0 1 N N N 1.092 -1.189 3.017 -2.992 0.506 1.195 NAO P0W 18 P0W NAP N3 N 0 1 N N N 1.830 0.952 2.695 -4.063 1.988 -0.268 NAP P0W 19 P0W NAV N4 N 0 1 N N N -0.036 -2.762 5.329 -1.265 -1.934 0.741 NAV P0W 20 P0W NAW N5 N 0 1 Y N N -0.191 1.640 6.111 2.762 -0.652 -0.310 NAW P0W 21 P0W OAB O1 O 0 1 N N N 2.966 2.171 4.356 -4.886 1.205 -2.183 OAB P0W 22 P0W OAC O2 O 0 1 N N N 0.734 -0.093 0.928 -3.208 2.659 1.662 OAC P0W 23 P0W H1 H1 H 0 1 N N N -1.253 -4.402 5.777 -1.020 -4.017 0.849 H1 P0W 24 P0W H2 H2 H 0 1 N N N 0.198 -4.766 4.783 0.312 -3.064 1.547 H2 P0W 25 P0W H3 H3 H 0 1 N N N 0.375 -4.418 6.536 -1.235 -3.202 2.416 H3 P0W 26 P0W H4 H4 H 0 1 N N N 1.884 6.336 7.742 6.438 3.050 0.262 H4 P0W 27 P0W H5 H5 H 0 1 N N N 0.205 6.311 5.942 4.058 3.678 0.214 H5 P0W 28 P0W H6 H6 H 0 1 N N N 2.602 4.213 8.807 7.096 0.689 0.043 H6 P0W 29 P0W H7 H7 H 0 1 N N N -0.762 4.151 5.168 2.331 1.946 -0.056 H7 P0W 30 P0W H8 H8 H 0 1 N N N 1.639 2.044 8.030 5.376 -1.052 -0.217 H8 P0W 31 P0W H9 H9 H 0 1 N N N -1.836 -0.393 4.205 1.614 -3.648 -0.689 H9 P0W 32 P0W H10 H10 H 0 1 N N N -1.256 2.237 4.351 3.947 -2.468 -0.443 H10 P0W 33 P0W H11 H11 H 0 1 N N N 2.627 -0.092 5.743 -4.046 -1.140 -1.508 H11 P0W 34 P0W H13 H13 H 0 1 N N N -1.643 -2.324 6.645 -1.158 -0.998 -1.137 H13 P0W 35 P0W H14 H14 H 0 1 N N N -0.004 -2.140 7.358 -0.882 -2.757 -1.153 H14 P0W 36 P0W H15 H15 H 0 1 N N N 1.880 -3.353 4.632 -3.130 -2.206 1.669 H15 P0W 37 P0W H16 H16 H 0 1 N N N 1.891 -2.325 6.105 -3.079 -2.631 -0.059 H16 P0W 38 P0W H17 H17 H 0 1 N N N 1.908 1.750 2.098 -4.362 2.888 -0.474 H17 P0W 39 P0W H12 H12 H 0 1 N N N 0.604 -1.985 2.658 -2.528 0.351 2.032 H12 P0W 40 # # 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 P0W OAC CAU DOUB N N 1 P0W CAU NAP SING N N 2 P0W CAU NAO SING N N 3 P0W NAP CAT SING N N 4 P0W NAO CAR SING N N 5 P0W CAT OAB DOUB N N 6 P0W CAT CAK SING N N 7 P0W CAR CAK DOUB N N 8 P0W CAR CAM SING N N 9 P0W CAI CAJ DOUB Y N 10 P0W CAI CAQ SING Y N 11 P0W CAJ NAW SING Y N 12 P0W CAM NAV SING N N 13 P0W NAV CAA SING N N 14 P0W NAV CAL SING N N 15 P0W CAG CAE DOUB Y N 16 P0W CAG CAS SING Y N 17 P0W CAQ CAL SING N N 18 P0W CAQ NAN DOUB Y N 19 P0W NAW CAS SING N N 20 P0W NAW NAN SING Y N 21 P0W CAE CAD SING Y N 22 P0W CAS CAH DOUB Y N 23 P0W CAD CAF DOUB Y N 24 P0W CAH CAF SING Y N 25 P0W CAA H1 SING N N 26 P0W CAA H2 SING N N 27 P0W CAA H3 SING N N 28 P0W CAD H4 SING N N 29 P0W CAE H5 SING N N 30 P0W CAF H6 SING N N 31 P0W CAG H7 SING N N 32 P0W CAH H8 SING N N 33 P0W CAI H9 SING N N 34 P0W CAJ H10 SING N N 35 P0W CAK H11 SING N N 36 P0W CAL H13 SING N N 37 P0W CAL H14 SING N N 38 P0W CAM H15 SING N N 39 P0W CAM H16 SING N N 40 P0W NAP H17 SING N N 41 P0W NAO H12 SING N N 42 # # 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 P0W InChI InChI 1.03 "InChI=1S/C16H17N5O2/c1-20(11-13-9-15(22)18-16(23)17-13)10-12-7-8-21(19-12)14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H2,17,18,22,23)" P0W InChIKey InChI 1.03 QEPPSXRODAKRSU-UHFFFAOYSA-N P0W SMILES_CANONICAL CACTVS 3.385 "CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3" P0W SMILES CACTVS 3.385 "CN(CC1=CC(=O)NC(=O)N1)Cc2ccn(n2)c3ccccc3" P0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccn(n1)c2ccccc2)CC3=CC(=O)NC(=O)N3" P0W SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccn(n1)c2ccccc2)CC3=CC(=O)NC(=O)N3" # _pdbx_chem_comp_identifier.comp_id P0W _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-[[methyl-[(1-phenylpyrazol-3-yl)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 P0W "Create component" 2020-04-14 PDBE P0W "Initial release" 2020-07-15 RCSB ##