data_P2B # _chem_comp.id P2B _chem_comp.name "3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-05 _chem_comp.pdbx_modified_date 2011-08-12 _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 349.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P2B _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 3P2B _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 P2B C1 C1 C 0 1 Y N N 20.615 14.003 20.835 0.621 1.423 0.052 C1 P2B 1 P2B N2 N2 N 0 1 N N N 20.174 15.274 20.465 1.555 2.444 -0.036 N2 P2B 2 P2B C4 C4 C 0 1 Y N N 18.949 15.942 20.553 2.919 2.141 -0.099 C4 P2B 3 P2B N5 N5 N 0 1 Y N N 19.676 13.235 21.410 1.015 0.161 0.204 N5 P2B 4 P2B C6 C6 C 0 1 Y N N 19.993 11.998 21.817 0.130 -0.821 0.289 C6 P2B 5 P2B N7 N7 N 0 1 N N N 19.018 11.233 22.404 0.579 -2.120 0.446 N7 P2B 6 P2B N8 N8 N 0 1 Y N N 21.225 11.494 21.670 -1.173 -0.593 0.228 N8 P2B 7 P2B C9 C9 C 0 1 Y N N 22.173 12.261 21.093 -1.643 0.646 0.076 C9 P2B 8 P2B C10 C10 C 0 1 Y N N 23.498 11.621 20.965 -3.104 0.893 0.009 C10 P2B 9 P2B C11 C11 C 0 1 Y N N 21.901 13.543 20.657 -0.743 1.705 -0.011 C11 P2B 10 P2B C13 C13 C 0 1 Y N N 17.721 15.303 20.739 3.359 1.000 -0.766 C13 P2B 11 P2B C15 C15 C 0 1 Y N N 16.540 16.040 20.821 4.720 0.743 -0.801 C15 P2B 12 P2B C17 C17 C 0 1 Y N N 16.619 17.417 20.716 5.589 1.619 -0.178 C17 P2B 13 P2B N19 N19 N 0 1 Y N N 17.776 18.088 20.538 5.140 2.691 0.445 N19 P2B 14 P2B C20 C20 C 0 1 Y N N 18.902 17.335 20.461 3.854 2.977 0.498 C20 P2B 15 P2B C22 C22 C 0 1 N N N 17.603 11.557 22.245 0.063 -2.989 -0.622 C22 P2B 16 P2B C25 C25 C 0 1 N N N 16.896 11.502 23.601 0.534 -4.425 -0.376 C25 P2B 17 P2B O28 O28 O 0 1 N N N 17.155 10.258 24.262 1.962 -4.447 -0.303 O28 P2B 18 P2B C29 C29 C 0 1 N N N 18.556 10.112 24.519 2.499 -3.612 0.726 C29 P2B 19 P2B C32 C32 C 0 1 N N N 19.353 10.066 23.213 2.048 -2.168 0.492 C32 P2B 20 P2B C35 C35 C 0 1 Y N N 24.360 11.956 19.902 -3.586 2.190 -0.155 C35 P2B 21 P2B C37 C37 C 0 1 Y N N 25.613 11.351 19.761 -4.947 2.417 -0.218 C37 P2B 22 P2B C39 C39 C 0 1 Y N N 26.023 10.386 20.675 -5.833 1.361 -0.119 C39 P2B 23 P2B C41 C41 C 0 1 Y N N 25.181 10.033 21.723 -5.360 0.066 0.044 C41 P2B 24 P2B O42 O42 O 0 1 N N N 25.620 9.082 22.598 -6.235 -0.970 0.141 O42 P2B 25 P2B C44 C44 C 0 1 Y N N 23.931 10.633 21.872 -3.997 -0.172 0.103 C44 P2B 26 P2B HN2 HN2 H 0 1 N N N 20.892 15.829 20.045 1.262 3.369 -0.053 HN2 P2B 27 P2B H11 H11 H 0 1 N N N 22.662 14.157 20.198 -1.092 2.719 -0.133 H11 P2B 28 P2B H13 H13 H 0 1 N N N 17.686 14.227 20.820 2.657 0.333 -1.243 H13 P2B 29 P2B H15 H15 H 0 1 N N N 15.589 15.549 20.963 5.097 -0.132 -1.308 H15 P2B 30 P2B H17 H17 H 0 1 N N N 15.704 17.987 20.780 6.651 1.423 -0.203 H17 P2B 31 P2B H20 H20 H 0 1 N N N 19.838 17.855 20.317 3.525 3.866 1.013 H20 P2B 32 P2B H22 H22 H 0 1 N N N 17.507 12.570 21.826 -1.027 -2.958 -0.621 H22 P2B 33 P2B H22A H22A H 0 0 N N N 17.138 10.829 21.564 0.437 -2.643 -1.585 H22A P2B 34 P2B H25 H25 H 0 1 N N N 17.264 12.325 24.231 0.116 -4.790 0.562 H25 P2B 35 P2B H25A H25A H 0 0 N N N 15.812 11.605 23.444 0.202 -5.062 -1.196 H25A P2B 36 P2B H29 H29 H 0 1 N N N 18.900 10.968 25.118 2.138 -3.954 1.697 H29 P2B 37 P2B H29A H29A H 0 0 N N N 18.722 9.176 25.072 3.588 -3.662 0.705 H29A P2B 38 P2B H32 H32 H 0 1 N N N 19.100 9.150 22.660 2.454 -1.809 -0.454 H32 P2B 39 P2B H32A H32A H 0 0 N N N 20.430 10.071 23.438 2.407 -1.538 1.306 H32A P2B 40 P2B H35 H35 H 0 1 N N N 24.046 12.696 19.181 -2.897 3.017 -0.232 H35 P2B 41 P2B H37 H37 H 0 1 N N N 26.261 11.633 18.944 -5.319 3.423 -0.345 H37 P2B 42 P2B H39 H39 H 0 1 N N N 26.989 9.914 20.571 -6.896 1.544 -0.169 H39 P2B 43 P2B HO42 HO42 H 0 0 N N N 24.958 8.932 23.262 -6.465 -1.371 -0.708 HO42 P2B 44 P2B H44 H44 H 0 1 N N N 23.289 10.338 22.689 -3.628 -1.179 0.226 H44 P2B 45 # 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 P2B N2 C1 SING N N 1 P2B C11 C1 DOUB Y N 2 P2B C1 N5 SING Y N 3 P2B N2 C4 SING N N 4 P2B N2 HN2 SING N N 5 P2B C20 C4 DOUB Y N 6 P2B C4 C13 SING Y N 7 P2B N5 C6 DOUB Y N 8 P2B N8 C6 SING Y N 9 P2B C6 N7 SING N N 10 P2B C22 N7 SING N N 11 P2B N7 C32 SING N N 12 P2B C9 N8 DOUB Y N 13 P2B C11 C9 SING Y N 14 P2B C10 C9 SING Y N 15 P2B C35 C10 DOUB Y N 16 P2B C10 C44 SING Y N 17 P2B C11 H11 SING N N 18 P2B C13 C15 DOUB Y N 19 P2B C13 H13 SING N N 20 P2B C17 C15 SING Y N 21 P2B C15 H15 SING N N 22 P2B N19 C17 DOUB Y N 23 P2B C17 H17 SING N N 24 P2B C20 N19 SING Y N 25 P2B C20 H20 SING N N 26 P2B C22 C25 SING N N 27 P2B C22 H22 SING N N 28 P2B C22 H22A SING N N 29 P2B C25 O28 SING N N 30 P2B C25 H25 SING N N 31 P2B C25 H25A SING N N 32 P2B O28 C29 SING N N 33 P2B C32 C29 SING N N 34 P2B C29 H29 SING N N 35 P2B C29 H29A SING N N 36 P2B C32 H32 SING N N 37 P2B C32 H32A SING N N 38 P2B C37 C35 SING Y N 39 P2B C35 H35 SING N N 40 P2B C37 C39 DOUB Y N 41 P2B C37 H37 SING N N 42 P2B C39 C41 SING Y N 43 P2B C39 H39 SING N N 44 P2B C41 C44 DOUB Y N 45 P2B C41 O42 SING N N 46 P2B O42 HO42 SING N N 47 P2B C44 H44 SING N N 48 # 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 P2B SMILES ACDLabs 12.01 "n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4" P2B SMILES_CANONICAL CACTVS 3.370 "Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4" P2B SMILES CACTVS 3.370 "Oc1cccc(c1)c2cc(Nc3cccnc3)nc(n2)N4CCOCC4" P2B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)c2cc(nc(n2)N3CCOCC3)Nc4cccnc4" P2B SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)O)c2cc(nc(n2)N3CCOCC3)Nc4cccnc4" P2B InChI InChI 1.03 "InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23)" P2B InChIKey InChI 1.03 VPAXYWZGMCIWNR-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 P2B "SYSTEMATIC NAME" ACDLabs 12.01 "3-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol" P2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2B "Create component" 2010-10-05 RCSB P2B "Modify aromatic_flag" 2011-06-04 RCSB P2B "Modify descriptor" 2011-06-04 RCSB #