data_LIB # _chem_comp.id LIB _chem_comp.name "3-(2-CHLOROPHENYL)-1-(2-{[(1S)-2-HYDROXY-1,2-DIMETHYLPROPYL]AMINO}PYRIMIDIN-4-YL)-1-(4-METHOXYPHENYL)UREA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H26 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-28 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 455.937 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LIB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GHL _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 LIB N1 N1 N 0 1 N N N -3.567 0.104 20.189 0.602 0.668 -0.314 N1 LIB 1 LIB C4 C4 C 0 1 Y N N -5.579 -0.183 16.544 3.901 3.218 -0.181 C4 LIB 2 LIB C5 C5 C 0 1 Y N N -5.553 -0.302 18.949 2.142 2.165 -1.424 C5 LIB 3 LIB C6 C6 C 0 1 Y N N -3.532 0.325 17.769 2.380 1.734 0.930 C6 LIB 4 LIB C7 C7 C 0 1 Y N N -4.229 0.207 16.568 3.475 2.574 0.972 C7 LIB 5 LIB C8 C8 C 0 1 Y N N -6.246 -0.451 17.751 3.234 3.009 -1.379 C8 LIB 6 LIB C20 C20 C 0 1 Y N N -2.362 2.356 22.666 2.206 -2.570 -0.355 C20 LIB 7 LIB C22 C22 C 0 1 Y N N -1.279 4.532 24.017 2.563 -5.314 -0.374 C22 LIB 8 LIB C24 C24 C 0 1 Y N N -2.758 2.658 23.964 3.316 -3.132 0.264 C24 LIB 9 LIB C26 C26 C 0 1 Y N N -0.884 4.249 22.708 1.461 -4.757 -0.996 C26 LIB 10 LIB CL28 CL28 CL 0 0 N N N -3.968 1.650 24.763 4.477 -2.114 1.058 CL28 LIB 11 LIB C25 C25 C 0 1 Y N N -2.218 3.726 24.658 3.488 -4.504 0.258 C25 LIB 12 LIB C23 C23 C 0 1 Y N N -1.421 3.157 22.023 1.280 -3.388 -0.988 C23 LIB 13 LIB N19 N19 N 0 1 N N N -2.957 1.251 22.050 2.026 -1.182 -0.345 N19 LIB 14 LIB C1 C1 C 0 1 N N N -3.275 1.249 20.770 0.783 -0.664 -0.413 C1 LIB 15 LIB O18 O18 O 0 1 N N N -3.303 2.271 20.119 -0.174 -1.398 -0.564 O18 LIB 16 LIB C2 C2 C 0 1 Y N N -4.220 0.056 18.960 1.712 1.525 -0.269 C2 LIB 17 LIB O13 O13 O 0 1 N N N -6.275 -0.360 15.354 4.977 4.048 -0.137 O13 LIB 18 LIB C14 C14 C 0 1 N N N -5.604 -0.789 14.161 5.439 4.056 1.215 C14 LIB 19 LIB C3 C3 C 0 1 Y N N -3.259 -1.173 20.737 -0.684 1.193 -0.257 C3 LIB 20 LIB C32 C32 C 0 1 Y N N -3.262 -2.307 19.947 -0.888 2.573 -0.280 C32 LIB 21 LIB C37 C37 C 0 1 Y N N -3.049 -3.543 20.515 -2.183 3.050 -0.221 C37 LIB 22 LIB N38 N38 N 0 1 Y N N -2.814 -3.642 21.822 -3.188 2.189 -0.145 N38 LIB 23 LIB C34 C34 C 0 1 Y N N -2.774 -2.562 22.573 -2.965 0.884 -0.125 C34 LIB 24 LIB N33 N33 N 0 1 Y N N -3.015 -1.336 22.035 -1.738 0.387 -0.184 N33 LIB 25 LIB N35 N35 N 0 1 N N N -2.509 -2.744 23.862 -4.040 0.017 -0.044 N35 LIB 26 LIB C40 C40 C 0 1 N N S -2.261 -1.655 24.818 -5.405 0.546 0.017 C40 LIB 27 LIB C43 C43 C 0 1 N N N -2.802 -2.154 26.160 -5.913 0.812 -1.402 C43 LIB 28 LIB C42 C42 C 0 1 N N N -0.779 -1.260 24.948 -6.317 -0.473 0.703 C42 LIB 29 LIB C47 C47 C 0 1 N N N 0.010 -2.434 25.440 -5.809 -0.738 2.121 C47 LIB 30 LIB C46 C46 C 0 1 N N N -0.205 -0.726 23.611 -7.742 0.080 0.767 C46 LIB 31 LIB O45 O45 O 0 1 N N N -0.630 -0.235 25.969 -6.313 -1.693 -0.041 O45 LIB 32 LIB H5 H5 H 0 1 N N N -6.066 -0.469 19.884 1.623 2.003 -2.357 H5 LIB 33 LIB H6 H6 H 0 1 N N N -2.492 0.615 17.782 2.045 1.237 1.828 H6 LIB 34 LIB H7 H7 H 0 1 N N N -3.722 0.419 15.638 3.995 2.737 1.905 H7 LIB 35 LIB H8 H8 H 0 1 N N N -7.279 -0.767 17.749 3.569 3.507 -2.277 H8 LIB 36 LIB H22 H22 H 0 1 N N N -0.855 5.379 24.535 2.702 -6.385 -0.382 H22 LIB 37 LIB H26 H26 H 0 1 N N N -0.156 4.881 22.221 0.741 -5.393 -1.489 H26 LIB 38 LIB H25 H25 H 0 1 N N N -2.518 3.931 25.675 4.347 -4.942 0.744 H25 LIB 39 LIB H23 H23 H 0 1 N N N -1.112 2.937 21.012 0.419 -2.954 -1.474 H23 LIB 40 LIB HN19 HN19 H 0 0 N N N -3.148 0.436 22.597 2.794 -0.593 -0.289 HN19 LIB 41 LIB H141 1H14 H 0 0 N N N -5.112 -1.756 14.345 6.305 4.712 1.300 H141 LIB 42 LIB H142 2H14 H 0 0 N N N -4.849 -0.042 13.876 4.644 4.417 1.868 H142 LIB 43 LIB H143 3H14 H 0 0 N N N -6.336 -0.899 13.347 5.719 3.044 1.509 H143 LIB 44 LIB H32 H32 H 0 1 N N N -3.431 -2.224 18.884 -0.051 3.254 -0.342 H32 LIB 45 LIB H37 H37 H 0 1 N N N -3.072 -4.431 19.901 -2.375 4.113 -0.237 H37 LIB 46 LIB HN35 HN35 H 0 0 N N N -2.476 -3.683 24.204 -3.891 -0.942 -0.029 HN35 LIB 47 LIB H40 H40 H 0 1 N N N -2.759 -0.739 24.467 -5.409 1.477 0.584 H40 LIB 48 LIB H431 1H43 H 0 0 N N N -3.303 -3.123 26.016 -5.910 -0.119 -1.969 H431 LIB 49 LIB H432 2H43 H 0 0 N N N -3.522 -1.424 26.559 -6.928 1.206 -1.356 H432 LIB 50 LIB H433 3H43 H 0 0 N N N -1.970 -2.274 26.870 -5.263 1.538 -1.890 H433 LIB 51 LIB H471 1H47 H 0 0 N N N -0.561 -2.957 26.221 -5.813 0.192 2.689 H471 LIB 52 LIB H472 2H47 H 0 0 N N N 0.967 -2.084 25.856 -6.459 -1.464 2.610 H472 LIB 53 LIB H473 3H47 H 0 0 N N N 0.203 -3.123 24.604 -4.794 -1.132 2.076 H473 LIB 54 LIB H461 1H46 H 0 0 N N N 0.529 -1.443 23.215 -8.104 0.270 -0.244 H461 LIB 55 LIB H462 2H46 H 0 0 N N N 0.285 0.243 23.784 -8.392 -0.645 1.255 H462 LIB 56 LIB H463 3H46 H 0 0 N N N -1.022 -0.599 22.885 -7.746 1.011 1.334 H463 LIB 57 LIB HO45 HO45 H 0 0 N N N -0.598 -0.643 26.826 -6.898 -2.306 0.424 HO45 LIB 58 # # 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 LIB N1 C1 SING N N 1 LIB N1 C2 SING N N 2 LIB N1 C3 SING N N 3 LIB C4 C7 DOUB Y N 4 LIB C4 C8 SING Y N 5 LIB C4 O13 SING N N 6 LIB C5 C8 DOUB Y N 7 LIB C5 C2 SING Y N 8 LIB C5 H5 SING N N 9 LIB C6 C7 SING Y N 10 LIB C6 C2 DOUB Y N 11 LIB C6 H6 SING N N 12 LIB C7 H7 SING N N 13 LIB C8 H8 SING N N 14 LIB C20 C24 SING Y N 15 LIB C20 C23 DOUB Y N 16 LIB C20 N19 SING N N 17 LIB C22 C26 DOUB Y N 18 LIB C22 C25 SING Y N 19 LIB C22 H22 SING N N 20 LIB C24 CL28 SING N N 21 LIB C24 C25 DOUB Y N 22 LIB C26 C23 SING Y N 23 LIB C26 H26 SING N N 24 LIB C25 H25 SING N N 25 LIB C23 H23 SING N N 26 LIB N19 C1 SING N N 27 LIB N19 HN19 SING N N 28 LIB C1 O18 DOUB N N 29 LIB O13 C14 SING N N 30 LIB C14 H141 SING N N 31 LIB C14 H142 SING N N 32 LIB C14 H143 SING N N 33 LIB C3 C32 SING Y N 34 LIB C3 N33 DOUB Y N 35 LIB C32 C37 DOUB Y N 36 LIB C32 H32 SING N N 37 LIB C37 N38 SING Y N 38 LIB C37 H37 SING N N 39 LIB N38 C34 DOUB Y N 40 LIB C34 N33 SING Y N 41 LIB C34 N35 SING N N 42 LIB N35 C40 SING N N 43 LIB N35 HN35 SING N N 44 LIB C40 C43 SING N N 45 LIB C40 C42 SING N N 46 LIB C40 H40 SING N N 47 LIB C43 H431 SING N N 48 LIB C43 H432 SING N N 49 LIB C43 H433 SING N N 50 LIB C42 C47 SING N N 51 LIB C42 C46 SING N N 52 LIB C42 O45 SING N N 53 LIB C47 H471 SING N N 54 LIB C47 H472 SING N N 55 LIB C47 H473 SING N N 56 LIB C46 H461 SING N N 57 LIB C46 H462 SING N N 58 LIB C46 H463 SING N N 59 LIB O45 HO45 SING N N 60 # # 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 LIB SMILES ACDLabs 10.04 "Clc1ccccc1NC(=O)N(c2nc(ncc2)NC(C(O)(C)C)C)c3ccc(OC)cc3" LIB SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[C@@H](C)C(C)(C)O)n3" LIB SMILES CACTVS 3.341 "COc1ccc(cc1)N(C(=O)Nc2ccccc2Cl)c3ccnc(N[CH](C)C(C)(C)O)n3" LIB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl" LIB SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C)(C)O)Nc1nccc(n1)N(c2ccc(cc2)OC)C(=O)Nc3ccccc3Cl" LIB InChI InChI 1.03 "InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1" LIB InChIKey InChI 1.03 ZWYFTKPEHRQCCW-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 LIB "SYSTEMATIC NAME" ACDLabs 10.04 "3-(2-chlorophenyl)-1-(2-{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea" LIB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(2-chlorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methyl-butan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)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 LIB "Create component" 2006-03-28 RCSB LIB "Modify descriptor" 2011-06-04 RCSB LIB "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LIB _pdbx_chem_comp_synonyms.name "3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##