data_6UM # _chem_comp.id 6UM _chem_comp.name "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _chem_comp.pdbx_modified_date 2016-12-22 _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 305.334 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UM _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 5KMO _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 6UM C2 C1 C 0 1 Y N N -16.720 -3.967 -9.709 -0.755 2.169 0.397 C2 6UM 1 6UM C3 C2 C 0 1 Y N N -15.095 -2.493 -9.074 -2.944 2.636 -0.135 C3 6UM 2 6UM N4 N1 N 0 1 Y N N -18.122 -3.283 -14.665 3.834 0.684 -0.353 N4 6UM 3 6UM C5 C3 C 0 1 N N N -18.475 -4.796 -12.092 1.254 0.167 0.359 C5 6UM 4 6UM C7 C4 C 0 1 Y N N -18.040 -2.681 -15.862 5.076 1.001 -0.667 C7 6UM 5 6UM C9 C5 C 0 1 Y N N -19.642 -4.125 -16.830 5.836 -1.120 0.130 C9 6UM 6 6UM C10 C6 C 0 1 Y N N -19.767 -4.766 -15.607 4.524 -1.423 0.448 C10 6UM 7 6UM C11 C7 C 0 1 Y N N -15.465 -1.890 -12.631 -2.704 -1.017 -0.085 C11 6UM 8 6UM C12 C8 C 0 1 Y N N -14.762 -2.572 -13.626 -3.901 -1.475 0.463 C12 6UM 9 6UM C13 C9 C 0 1 Y N N -14.566 -1.997 -14.871 -4.230 -2.812 0.376 C13 6UM 10 6UM C15 C10 C 0 1 Y N N -15.766 -0.048 -14.167 -2.182 -3.250 -0.795 C15 6UM 11 6UM O O1 O 0 1 N N N -18.787 -5.425 -11.100 1.564 1.298 0.039 O 6UM 12 6UM N3 N2 N 0 1 N N N -19.108 -4.957 -13.303 2.206 -0.776 0.506 N3 6UM 13 6UM C6 C11 C 0 1 Y N N -18.979 -4.314 -14.544 3.531 -0.484 0.190 C6 6UM 14 6UM C8 C12 C 0 1 Y N N -18.777 -3.066 -16.967 6.111 0.116 -0.438 C8 6UM 15 6UM N2 N3 N 0 1 N N N -17.472 -3.869 -12.096 -0.041 -0.144 0.567 N2 6UM 16 6UM C1 C13 C 0 1 Y N N -16.629 -3.488 -11.021 -1.035 0.808 0.326 C1 6UM 17 6UM C C14 C 0 1 Y N N -15.680 -2.503 -11.296 -2.345 0.418 0.006 C 6UM 18 6UM N1 N4 N 0 1 Y N N -14.914 -2.017 -10.312 -3.259 1.361 -0.215 N1 6UM 19 6UM C4 C15 C 0 1 N N N -14.346 -1.812 -7.971 -4.010 3.669 -0.393 C4 6UM 20 6UM N N5 N 0 1 Y N N -15.948 -3.470 -8.726 -1.724 3.039 0.162 N 6UM 21 6UM C16 C16 C 0 1 Y N N -15.970 -0.621 -12.920 -1.842 -1.915 -0.713 C16 6UM 22 6UM C14 C17 C 0 1 Y N N -15.063 -0.733 -15.141 -3.374 -3.698 -0.254 C14 6UM 23 6UM H1 H1 H 0 1 N N N -17.425 -4.753 -9.481 0.240 2.510 0.644 H1 6UM 24 6UM H2 H2 H 0 1 N N N -17.360 -1.849 -15.968 5.285 1.964 -1.108 H2 6UM 25 6UM H3 H3 H 0 1 N N N -20.225 -4.458 -17.676 6.628 -1.829 0.320 H3 6UM 26 6UM H4 H4 H 0 1 N N N -20.453 -5.590 -15.479 4.274 -2.376 0.891 H4 6UM 27 6UM H5 H5 H 0 1 N N N -14.367 -3.557 -13.423 -4.569 -0.784 0.956 H5 6UM 28 6UM H6 H6 H 0 1 N N N -14.024 -2.536 -15.634 -5.157 -3.168 0.800 H6 6UM 29 6UM H7 H7 H 0 1 N N N -16.158 0.936 -14.378 -1.516 -3.947 -1.282 H7 6UM 30 6UM H8 H8 H 0 1 N N N -19.800 -5.678 -13.298 1.968 -1.659 0.832 H8 6UM 31 6UM H9 H9 H 0 1 N N N -18.676 -2.550 -17.910 7.125 0.384 -0.699 H9 6UM 32 6UM H10 H10 H 0 1 N N N -17.312 -3.401 -12.965 -0.282 -1.028 0.883 H10 6UM 33 6UM H11 H11 H 0 1 N N N -13.742 -0.993 -8.388 -4.024 3.921 -1.453 H11 6UM 34 6UM H12 H12 H 0 1 N N N -15.060 -1.405 -7.240 -4.982 3.269 -0.101 H12 6UM 35 6UM H13 H13 H 0 1 N N N -13.685 -2.538 -7.474 -3.797 4.565 0.190 H13 6UM 36 6UM H14 H14 H 0 1 N N N -16.524 -0.081 -12.167 -0.912 -1.567 -1.136 H14 6UM 37 6UM H15 H15 H 0 1 N N N -14.902 -0.283 -16.110 -3.635 -4.744 -0.319 H15 6UM 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 6UM C8 C9 DOUB Y N 1 6UM C8 C7 SING Y N 2 6UM C9 C10 SING Y N 3 6UM C7 N4 DOUB Y N 4 6UM C10 C6 DOUB Y N 5 6UM C14 C13 DOUB Y N 6 6UM C14 C15 SING Y N 7 6UM C13 C12 SING Y N 8 6UM N4 C6 SING Y N 9 6UM C6 N3 SING N N 10 6UM C15 C16 DOUB Y N 11 6UM C12 C11 DOUB Y N 12 6UM N3 C5 SING N N 13 6UM C16 C11 SING Y N 14 6UM C11 C SING N N 15 6UM N2 C5 SING N N 16 6UM N2 C1 SING N N 17 6UM C5 O DOUB N N 18 6UM C C1 DOUB Y N 19 6UM C N1 SING Y N 20 6UM C1 C2 SING Y N 21 6UM N1 C3 DOUB Y N 22 6UM C2 N DOUB Y N 23 6UM C3 N SING Y N 24 6UM C3 C4 SING N N 25 6UM C2 H1 SING N N 26 6UM C7 H2 SING N N 27 6UM C9 H3 SING N N 28 6UM C10 H4 SING N N 29 6UM C12 H5 SING N N 30 6UM C13 H6 SING N N 31 6UM C15 H7 SING N N 32 6UM N3 H8 SING N N 33 6UM C8 H9 SING N N 34 6UM N2 H10 SING N N 35 6UM C4 H11 SING N N 36 6UM C4 H12 SING N N 37 6UM C4 H13 SING N N 38 6UM C16 H14 SING N N 39 6UM C14 H15 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 6UM InChI InChI 1.03 "InChI=1S/C17H15N5O/c1-12-19-11-14(16(20-12)13-7-3-2-4-8-13)21-17(23)22-15-9-5-6-10-18-15/h2-11H,1H3,(H2,18,21,22,23)" 6UM InChIKey InChI 1.03 NWPAIRZLGKDVNX-UHFFFAOYSA-N 6UM SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(NC(=O)Nc2ccccn2)c(n1)c3ccccc3" 6UM SMILES CACTVS 3.385 "Cc1ncc(NC(=O)Nc2ccccn2)c(n1)c3ccccc3" 6UM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3ccccn3" 6UM SMILES "OpenEye OEToolkits" 2.0.5 "Cc1ncc(c(n1)c2ccccc2)NC(=O)Nc3ccccn3" # 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 6UM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-(2-methyl-4-phenyl-pyrimidin-5-yl)-3-pyridin-2-yl-urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6UM "Create component" 2016-06-27 RCSB 6UM "Initial release" 2016-12-28 RCSB #