data_P3Z # _chem_comp.id P3Z _chem_comp.name "(S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-16 _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 256.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3Z _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 3P3Z _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 P3Z CAA CAA C 0 1 N N N 22.313 7.036 42.289 5.146 -0.910 -0.894 CAA P3Z 1 P3Z OAB OAB O 0 1 N N N 24.155 14.004 42.916 -1.232 1.427 1.527 OAB P3Z 2 P3Z CAC CAC C 0 1 Y N N 24.369 9.816 43.173 2.569 -0.092 -0.862 CAC P3Z 3 P3Z CAD CAD C 0 1 Y N N 22.213 9.753 42.109 2.406 -0.486 1.501 CAD P3Z 4 P3Z CAE CAE C 0 1 Y N N 24.209 11.177 43.411 1.255 0.331 -0.880 CAE P3Z 5 P3Z CAF CAF C 0 1 Y N N 22.047 11.117 42.355 1.095 -0.051 1.480 CAF P3Z 6 P3Z CAG CAG C 0 1 Y N N 22.477 13.911 47.439 -3.451 -2.424 -0.408 CAG P3Z 7 P3Z CAH CAH C 0 1 Y N N 21.541 13.256 45.438 -2.820 -0.672 0.936 CAH P3Z 8 P3Z CAI CAI C 0 1 Y N N 23.793 14.032 45.567 -1.693 -1.125 -1.112 CAI P3Z 9 P3Z CAJ CAJ C 0 1 N N N 21.734 15.557 42.550 -1.856 3.139 -0.510 CAJ P3Z 10 P3Z CAK CAK C 0 1 N N N 22.118 14.806 41.277 -0.340 3.183 -0.714 CAK P3Z 11 P3Z NAL NAL N 0 1 Y N N 21.448 13.451 46.744 -3.605 -1.708 0.688 NAL P3Z 12 P3Z NAM NAM N 0 1 Y N N 23.629 14.203 46.867 -2.515 -2.146 -1.293 NAM P3Z 13 P3Z OAN OAN O 0 1 N N N 23.555 7.758 42.299 4.442 -0.920 0.350 OAN P3Z 14 P3Z CAO CAO C 0 1 Y N N 23.373 9.094 42.524 3.149 -0.502 0.330 CAO P3Z 15 P3Z CAP CAP C 0 1 Y N N 23.052 11.841 43.003 0.518 0.352 0.290 CAP P3Z 16 P3Z CAQ CAQ C 0 1 Y N N 22.742 13.548 44.801 -1.827 -0.345 0.026 CAQ P3Z 17 P3Z CAR CAR C 0 1 N N N 21.753 14.019 42.538 -1.092 1.857 -0.847 CAR P3Z 18 P3Z CAS CAS C 0 1 N N S 22.926 13.355 43.292 -0.912 0.827 0.270 CAS P3Z 19 P3Z HAA HAA H 0 1 N N N 22.510 5.969 42.105 6.164 -1.266 -0.738 HAA P3Z 20 P3Z HAAA HAAA H 0 0 N N N 21.813 7.154 43.261 4.638 -1.563 -1.604 HAAA P3Z 21 P3Z HAAB HAAB H 0 0 N N N 21.665 7.432 41.493 5.172 0.105 -1.289 HAAB P3Z 22 P3Z HOAB HOAB H 0 0 N N N 24.088 14.936 43.090 -1.140 0.831 2.283 HOAB P3Z 23 P3Z HAC HAC H 0 1 N N N 25.272 9.317 43.494 3.144 -0.108 -1.776 HAC P3Z 24 P3Z HAD HAD H 0 1 N N N 21.439 9.203 41.594 2.856 -0.800 2.431 HAD P3Z 25 P3Z HAE HAE H 0 1 N N N 24.989 11.726 43.917 0.802 0.647 -1.808 HAE P3Z 26 P3Z HAF HAF H 0 1 N N N 21.140 11.614 42.044 0.516 -0.038 2.392 HAF P3Z 27 P3Z HAG HAG H 0 1 N N N 22.370 14.051 48.505 -4.108 -3.264 -0.583 HAG P3Z 28 P3Z HAH HAH H 0 1 N N N 20.699 12.877 44.877 -2.952 -0.089 1.836 HAH P3Z 29 P3Z HAI HAI H 0 1 N N N 24.740 14.268 45.103 -0.928 -0.903 -1.840 HAI P3Z 30 P3Z HAJ HAJ H 0 1 N N N 22.297 16.280 43.158 -2.230 3.249 0.507 HAJ P3Z 31 P3Z HAJA HAJA H 0 0 N N N 20.917 16.266 42.750 -2.482 3.572 -1.291 HAJA P3Z 32 P3Z HAK HAK H 0 1 N N N 21.660 14.810 40.277 0.031 3.645 -1.629 HAK P3Z 33 P3Z HAKA HAKA H 0 0 N N N 23.046 14.824 40.687 0.282 3.322 0.170 HAKA P3Z 34 P3Z HAR HAR H 0 1 N N N 21.031 13.225 42.778 -1.215 1.446 -1.849 HAR P3Z 35 # 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 P3Z CAA OAN SING N N 1 P3Z CAA HAA SING N N 2 P3Z CAA HAAA SING N N 3 P3Z CAA HAAB SING N N 4 P3Z OAB CAS SING N N 5 P3Z OAB HOAB SING N N 6 P3Z CAO CAC DOUB Y N 7 P3Z CAC CAE SING Y N 8 P3Z CAC HAC SING N N 9 P3Z CAD CAF DOUB Y N 10 P3Z CAD CAO SING Y N 11 P3Z CAD HAD SING N N 12 P3Z CAP CAE DOUB Y N 13 P3Z CAE HAE SING N N 14 P3Z CAF CAP SING Y N 15 P3Z CAF HAF SING N N 16 P3Z NAL CAG DOUB Y N 17 P3Z NAM CAG SING Y N 18 P3Z CAG HAG SING N N 19 P3Z CAQ CAH DOUB Y N 20 P3Z CAH NAL SING Y N 21 P3Z CAH HAH SING N N 22 P3Z CAQ CAI SING Y N 23 P3Z CAI NAM DOUB Y N 24 P3Z CAI HAI SING N N 25 P3Z CAK CAJ SING N N 26 P3Z CAR CAJ SING N N 27 P3Z CAJ HAJ SING N N 28 P3Z CAJ HAJA SING N N 29 P3Z CAK CAR SING N N 30 P3Z CAK HAK SING N N 31 P3Z CAK HAKA SING N N 32 P3Z OAN CAO SING N N 33 P3Z CAP CAS SING N N 34 P3Z CAS CAQ SING N N 35 P3Z CAR CAS SING N N 36 P3Z CAR HAR SING N N 37 # 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 P3Z SMILES ACDLabs 12.01 "OC(c1cncnc1)(c2ccc(OC)cc2)C3CC3" P3Z SMILES_CANONICAL CACTVS 3.370 "COc1ccc(cc1)[C@@](O)(C2CC2)c3cncnc3" P3Z SMILES CACTVS 3.370 "COc1ccc(cc1)[C](O)(C2CC2)c3cncnc3" P3Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)[C@](c2cncnc2)(C3CC3)O" P3Z SMILES "OpenEye OEToolkits" 1.7.0 "COc1ccc(cc1)C(c2cncnc2)(C3CC3)O" P3Z InChI InChI 1.03 "InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m0/s1" P3Z InChIKey InChI 1.03 HUTDUHSNJYTCAR-HNNXBMFYSA-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 P3Z "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-cyclopropyl(4-methoxyphenyl)pyrimidin-5-ylmethanol" P3Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(S)-cyclopropyl-(4-methoxyphenyl)-pyrimidin-5-yl-methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P3Z "Create component" 2010-11-16 RCSB P3Z "Modify aromatic_flag" 2011-06-04 RCSB P3Z "Modify descriptor" 2011-06-04 RCSB #