data_NNF # _chem_comp.id NNF _chem_comp.name "2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 F N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 288.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NNF _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 3P0P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NNF CAA CAA C 0 1 N N N 11.217 -44.201 -14.396 4.957 -2.496 0.981 CAA NNF 1 NNF OAB OAB O 0 1 N N N 7.960 -40.774 -13.780 5.089 2.238 0.407 OAB NNF 2 NNF FAC FAC F 0 1 N N N 7.048 -44.252 -25.563 -6.710 0.045 1.018 FAC NNF 3 NNF CAD CAD C 0 1 Y N N 8.525 -43.303 -24.087 -4.974 -1.050 -0.164 CAD NNF 4 NNF CAE CAE C 0 1 Y N N 6.569 -44.448 -23.339 -4.595 1.097 0.838 CAE NNF 5 NNF CAF CAF C 0 1 Y N N 8.832 -43.059 -22.767 -3.672 -1.067 -0.626 CAF NNF 6 NNF CAG CAG C 0 1 Y N N 6.891 -44.201 -22.021 -3.293 1.084 0.378 CAG NNF 7 NNF CAH CAH C 0 1 N N N 9.509 -42.381 -13.958 5.066 -0.027 0.697 CAH NNF 8 NNF CAI CAI C 0 1 N N N 9.120 -44.119 -19.683 -0.796 1.207 -0.424 CAI NNF 9 NNF CAJ CAJ C 0 1 N N N 7.817 -42.010 -19.905 -0.802 -1.217 -0.361 CAJ NNF 10 NNF CAK CAK C 0 1 N N N 9.723 -43.379 -18.557 0.578 1.236 -1.102 CAK NNF 11 NNF CAL CAL C 0 1 N N N 7.481 -42.256 -18.498 0.572 -1.288 -1.036 CAL NNF 12 NNF NAM NAM N 0 1 N N N 9.793 -43.303 -16.061 3.111 -1.145 0.077 NAM NNF 13 NNF NAN NAN N 0 1 N N N 8.224 -41.633 -15.760 3.219 1.170 -0.187 NAN NNF 14 NNF CAO CAO C 0 1 N N N 10.143 -43.262 -14.811 4.348 -1.180 0.568 CAO NNF 15 NNF CAP CAP C 0 1 Y N N 7.390 -44.011 -24.338 -5.436 0.031 0.567 CAP NNF 16 NNF CAQ CAQ C 0 1 Y N N 8.027 -43.512 -21.735 -2.827 0.001 -0.356 CAQ NNF 17 NNF CAR CAR C 0 1 N N N 8.881 -42.531 -16.528 2.552 -0.011 -0.294 CAR NNF 18 NNF CAS CAS C 0 1 N N N 8.526 -41.569 -14.455 4.477 1.188 0.305 CAS NNF 19 NNF NAT NAT N 0 1 N N N 8.321 -43.234 -20.454 -1.509 -0.014 -0.821 NAT NNF 20 NNF NAU NAU N 0 1 N N N 8.687 -42.706 -17.826 1.278 -0.021 -0.793 NAU NNF 21 NNF HAA HAA H 0 1 N N N 11.542 -44.794 -15.264 4.731 -2.687 2.030 HAA NNF 22 NNF HAAA HAAA H 0 0 N N N 12.071 -43.630 -14.002 4.543 -3.296 0.368 HAAA NNF 23 NNF HAAB HAAB H 0 0 N N N 10.834 -44.874 -13.615 6.037 -2.455 0.844 HAAB NNF 24 NNF HAD HAD H 0 1 N N N 9.157 -42.948 -24.888 -5.633 -1.879 -0.378 HAD NNF 25 NNF HAE HAE H 0 1 N N N 5.666 -44.988 -23.581 -4.958 1.939 1.408 HAE NNF 26 NNF HAF HAF H 0 1 N N N 9.725 -42.499 -22.530 -3.312 -1.911 -1.196 HAF NNF 27 NNF HAG HAG H 0 1 N N N 6.249 -44.551 -21.226 -2.637 1.916 0.589 HAG NNF 28 NNF HAH HAH H 0 1 N N N 9.784 -42.333 -12.915 6.068 -0.046 1.099 HAH NNF 29 NNF HAI HAI H 0 1 N N N 9.916 -44.540 -20.315 -0.668 1.218 0.658 HAI NNF 30 NNF HAIA HAIA H 0 0 N N N 8.493 -44.934 -19.293 -1.371 2.080 -0.732 HAIA NNF 31 NNF HAJ HAJ H 0 1 N N N 6.921 -41.690 -20.456 -1.382 -2.102 -0.623 HAJ NNF 32 NNF HAJA HAJA H 0 0 N N N 8.580 -41.221 -19.978 -0.674 -1.173 0.720 HAJA NNF 33 NNF HAK HAK H 0 1 N N N 10.246 -44.082 -17.892 0.452 1.329 -2.181 HAK NNF 34 NNF HAKA HAKA H 0 0 N N N 10.440 -42.640 -18.944 1.156 2.079 -0.723 HAKA NNF 35 NNF HAL HAL H 0 1 N N N 7.112 -41.331 -18.031 1.145 -2.113 -0.614 HAL NNF 36 NNF HALA HALA H 0 0 N N N 6.700 -43.027 -18.426 0.446 -1.437 -2.109 HALA NNF 37 NNF HNAN HNAN H 0 0 N N N 7.530 -41.031 -16.155 2.793 1.996 -0.464 HNAN NNF 38 # 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 NNF CAA CAO SING N N 1 NNF OAB CAS DOUB N N 2 NNF FAC CAP SING N N 3 NNF CAD CAF DOUB Y N 4 NNF CAD CAP SING Y N 5 NNF CAE CAG SING Y N 6 NNF CAE CAP DOUB Y N 7 NNF CAF CAQ SING Y N 8 NNF CAG CAQ DOUB Y N 9 NNF CAH CAO DOUB N N 10 NNF CAH CAS SING N N 11 NNF CAI CAK SING N N 12 NNF CAI NAT SING N N 13 NNF CAJ CAL SING N N 14 NNF CAJ NAT SING N N 15 NNF CAK NAU SING N N 16 NNF CAL NAU SING N N 17 NNF NAM CAO SING N N 18 NNF NAM CAR DOUB N N 19 NNF NAN CAR SING N N 20 NNF NAN CAS SING N N 21 NNF CAQ NAT SING N N 22 NNF CAR NAU SING N N 23 NNF CAA HAA SING N N 24 NNF CAA HAAA SING N N 25 NNF CAA HAAB SING N N 26 NNF CAD HAD SING N N 27 NNF CAE HAE SING N N 28 NNF CAF HAF SING N N 29 NNF CAG HAG SING N N 30 NNF CAH HAH SING N N 31 NNF CAI HAI SING N N 32 NNF CAI HAIA SING N N 33 NNF CAJ HAJ SING N N 34 NNF CAJ HAJA SING N N 35 NNF CAK HAK SING N N 36 NNF CAK HAKA SING N N 37 NNF CAL HAL SING N N 38 NNF CAL HALA SING N N 39 NNF NAN HNAN SING N N 40 # 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 NNF SMILES ACDLabs 12.01 "Fc3ccc(N2CCN(C1=NC(=CC(=O)N1)C)CC2)cc3" NNF SMILES_CANONICAL CACTVS 3.370 "CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3" NNF SMILES CACTVS 3.370 "CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(F)cc3" NNF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F" NNF SMILES "OpenEye OEToolkits" 1.7.0 "CC1=CC(=O)NC(=N1)N2CCN(CC2)c3ccc(cc3)F" NNF InChI InChI 1.03 "InChI=1S/C15H17FN4O/c1-11-10-14(21)18-15(17-11)20-8-6-19(7-9-20)13-4-2-12(16)3-5-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)" NNF InChIKey InChI 1.03 AGOINTKVGRVJJT-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 NNF "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one" NNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NNF "Create component" 2010-09-30 PDBJ NNF "Modify aromatic_flag" 2011-06-04 RCSB NNF "Modify descriptor" 2011-06-04 RCSB #