data_X6G # _chem_comp.id X6G _chem_comp.name "1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-09 _chem_comp.pdbx_modified_date 2015-12-24 _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 364.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X6G _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 4XG6 _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 X6G C4 C1 C 0 1 Y N N 4.600 -2.788 6.541 -0.021 1.128 -0.145 C4 X6G 1 X6G C5 C2 C 0 1 Y N N 5.701 -2.322 5.821 0.554 2.286 -0.667 C5 X6G 2 X6G C6 C3 C 0 1 Y N N 5.430 -1.450 4.755 1.924 2.315 -0.854 C6 X6G 3 X6G N1 N1 N 0 1 Y N N 4.179 -1.108 4.417 2.644 1.252 -0.534 N1 X6G 4 X6G N3 N2 N 0 1 Y N N 3.391 -2.413 6.137 0.762 0.100 0.159 N3 X6G 5 X6G CAA C4 C 0 1 N N N -1.362 -2.484 8.400 7.183 -3.054 -0.679 CAA X6G 6 X6G CAR C5 C 0 1 Y N N -0.967 -1.703 7.137 6.372 -1.851 -0.273 CAR X6G 7 X6G CAH C6 C 0 1 Y N N 0.302 -1.900 6.606 4.997 -1.946 -0.181 CAH X6G 8 X6G CAG C7 C 0 1 Y N N -1.840 -0.788 6.538 7.004 -0.656 0.015 CAG X6G 9 X6G CAS C8 C 0 1 Y N N -1.440 -0.091 5.395 6.263 0.450 0.389 CAS X6G 10 X6G CAB C9 C 0 1 N N N -2.375 0.906 4.708 6.957 1.751 0.701 CAB X6G 11 X6G CAI C10 C 0 1 Y N N -0.172 -0.292 4.869 4.887 0.363 0.477 CAI X6G 12 X6G CAT C11 C 0 1 Y N N 0.724 -1.141 5.512 4.249 -0.837 0.195 CAT X6G 13 X6G NAQ N3 N 0 1 N N N 1.874 -1.383 4.876 2.857 -0.928 0.283 NAQ X6G 14 X6G C2 C12 C 0 1 Y N N 3.162 -1.533 5.182 2.069 0.165 -0.039 C2 X6G 15 X6G NBA N4 N 0 1 Y N N 4.583 -3.661 7.555 -1.400 1.053 0.061 NBA X6G 16 X6G CAJ C13 C 0 1 Y N N 3.468 -4.035 8.204 -2.077 -0.011 0.566 CAJ X6G 17 X6G NAP N5 N 0 1 Y N N 5.565 -4.302 7.955 -2.331 2.064 -0.211 NAP X6G 18 X6G CAU C14 C 0 1 Y N N 5.158 -5.106 8.924 -3.519 1.624 0.112 CAU X6G 19 X6G CAC C15 C 0 1 N N N 6.057 -6.036 9.713 -4.810 2.391 -0.020 CAC X6G 20 X6G CAV C16 C 0 1 Y N N 3.796 -4.937 9.115 -3.388 0.320 0.603 CAV X6G 21 X6G CAK C17 C 0 1 N N N 2.823 -5.681 10.066 -4.510 -0.560 1.092 CAK X6G 22 X6G NAZ N6 N 0 1 N N N 2.301 -6.684 9.145 -5.193 -1.167 -0.058 NAZ X6G 23 X6G CAM C18 C 0 1 N N N 1.105 -6.464 8.329 -6.315 -0.319 -0.516 CAM X6G 24 X6G CAL C19 C 0 1 N N N 1.464 -7.716 9.840 -6.140 -2.216 0.382 CAL X6G 25 X6G CAY C20 C 0 1 N N N 0.792 -7.931 8.482 -7.113 -1.628 -0.656 CAY X6G 26 X6G OAD O1 O 0 1 N N N -0.611 -8.013 8.587 -8.461 -1.533 -0.192 OAD X6G 27 X6G H1 H1 H 0 1 N N N 6.709 -2.617 6.071 -0.057 3.140 -0.920 H1 X6G 28 X6G H2 H2 H 0 1 N N N 6.255 -1.042 4.190 2.401 3.197 -1.257 H2 X6G 29 X6G H3 H3 H 0 1 N N N -1.834 -3.435 8.111 7.295 -3.067 -1.764 H3 X6G 30 X6G H4 H4 H 0 1 N N N -0.463 -2.688 9.001 8.168 -3.002 -0.214 H4 X6G 31 X6G H5 H5 H 0 1 N N N -2.072 -1.888 8.993 6.675 -3.962 -0.355 H5 X6G 32 X6G H6 H6 H 0 1 N N N 0.961 -2.639 7.038 4.503 -2.881 -0.402 H6 X6G 33 X6G H7 H7 H 0 1 N N N -2.821 -0.621 6.958 8.080 -0.586 -0.053 H7 X6G 34 X6G H8 H8 H 0 1 N N N -2.971 0.384 3.945 7.043 2.344 -0.209 H8 X6G 35 X6G H9 H9 H 0 1 N N N -3.047 1.354 5.455 6.378 2.303 1.441 H9 X6G 36 X6G H10 H10 H 0 1 N N N -1.779 1.697 4.230 7.952 1.546 1.097 H10 X6G 37 X6G H11 H11 H 0 1 N N N 0.120 0.211 3.959 4.309 1.227 0.770 H11 X6G 38 X6G H12 H12 H 0 1 N N N 1.726 -1.479 3.892 2.442 -1.757 0.570 H12 X6G 39 X6G H13 H13 H 0 1 N N N 2.472 -3.663 8.014 -1.647 -0.950 0.880 H13 X6G 40 X6G H14 H14 H 0 1 N N N 7.092 -5.937 9.355 -5.242 2.208 -1.004 H14 X6G 41 X6G H15 H15 H 0 1 N N N 6.011 -5.772 10.780 -5.508 2.063 0.751 H15 X6G 42 X6G H16 H16 H 0 1 N N N 5.720 -7.074 9.577 -4.613 3.457 0.098 H16 X6G 43 X6G H17 H17 H 0 1 N N N 3.351 -6.140 10.915 -4.104 -1.345 1.730 H17 X6G 44 X6G H18 H18 H 0 1 N N N 2.030 -5.018 10.442 -5.220 0.040 1.662 H18 X6G 45 X6G H20 H20 H 0 1 N N N 1.309 -6.146 7.296 -6.702 0.351 0.252 H20 X6G 46 X6G H21 H21 H 0 1 N N N 0.362 -5.789 8.780 -6.127 0.184 -1.464 H21 X6G 47 X6G H22 H22 H 0 1 N N N 0.804 -7.325 10.628 -5.811 -3.229 0.150 H22 X6G 48 X6G H23 H23 H 0 1 N N N 2.021 -8.583 10.225 -6.474 -2.103 1.413 H23 X6G 49 X6G H24 H24 H 0 1 N N N 1.307 -8.616 7.792 -7.034 -2.086 -1.643 H24 X6G 50 X6G H25 H25 H 0 1 N N N -0.869 -8.922 8.686 -8.965 -2.353 -0.278 H25 X6G 51 # 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 X6G N1 C6 DOUB Y N 1 X6G N1 C2 SING Y N 2 X6G CAB CAS SING N N 3 X6G C6 C5 SING Y N 4 X6G CAI CAS DOUB Y N 5 X6G CAI CAT SING Y N 6 X6G NAQ C2 SING N N 7 X6G NAQ CAT SING N N 8 X6G C2 N3 DOUB Y N 9 X6G CAS CAG SING Y N 10 X6G CAT CAH DOUB Y N 11 X6G C5 C4 DOUB Y N 12 X6G N3 C4 SING Y N 13 X6G CAG CAR DOUB Y N 14 X6G C4 NBA SING N N 15 X6G CAH CAR SING Y N 16 X6G CAR CAA SING N N 17 X6G NBA NAP SING Y N 18 X6G NBA CAJ SING Y N 19 X6G NAP CAU DOUB Y N 20 X6G CAJ CAV DOUB Y N 21 X6G CAM CAY SING N N 22 X6G CAM NAZ SING N N 23 X6G CAY OAD SING N N 24 X6G CAY CAL SING N N 25 X6G CAU CAV SING Y N 26 X6G CAU CAC SING N N 27 X6G CAV CAK SING N N 28 X6G NAZ CAL SING N N 29 X6G NAZ CAK SING N N 30 X6G C5 H1 SING N N 31 X6G C6 H2 SING N N 32 X6G CAA H3 SING N N 33 X6G CAA H4 SING N N 34 X6G CAA H5 SING N N 35 X6G CAH H6 SING N N 36 X6G CAG H7 SING N N 37 X6G CAB H8 SING N N 38 X6G CAB H9 SING N N 39 X6G CAB H10 SING N N 40 X6G CAI H11 SING N N 41 X6G NAQ H12 SING N N 42 X6G CAJ H13 SING N N 43 X6G CAC H14 SING N N 44 X6G CAC H15 SING N N 45 X6G CAC H16 SING N N 46 X6G CAK H17 SING N N 47 X6G CAK H18 SING N N 48 X6G CAM H20 SING N N 49 X6G CAM H21 SING N N 50 X6G CAL H22 SING N N 51 X6G CAL H23 SING N N 52 X6G CAY H24 SING N N 53 X6G OAD H25 SING N N 54 # 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 X6G SMILES ACDLabs 12.01 "n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C" X6G InChI InChI 1.03 "InChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)" X6G InChIKey InChI 1.03 OQBGPKGYCQBCOV-UHFFFAOYSA-N X6G SMILES_CANONICAL CACTVS 3.385 "Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1" X6G SMILES CACTVS 3.385 "Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1" X6G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C" X6G SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C" # 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 X6G "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol" X6G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-[[1-[2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl]-3-methyl-pyrazol-4-yl]methyl]azetidin-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site X6G "Create component" 2015-01-09 PDBJ X6G "Initial release" 2015-12-29 RCSB #