data_0SO # _chem_comp.id 0SO _chem_comp.name "tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H35 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-24 _chem_comp.pdbx_modified_date 2013-04-26 _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 429.556 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0SO _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 4F7L _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 0SO O27 O27 O 0 1 N N N 42.873 60.088 139.348 -6.859 -1.171 0.006 O27 0SO 1 0SO C25 C25 C 0 1 N N N 41.704 59.863 139.064 -6.665 0.028 0.014 C25 0SO 2 0SO O26 O26 O 0 1 N N N 41.328 59.606 137.773 -7.708 0.879 0.028 O26 0SO 3 0SO C28 C28 C 0 1 N N N 41.955 58.666 136.897 -9.037 0.294 0.032 C28 0SO 4 0SO C31 C31 C 0 1 N N N 42.554 59.455 135.739 -10.085 1.408 0.047 C31 0SO 5 0SO C30 C30 C 0 1 N N N 40.897 57.693 136.381 -9.220 -0.562 -1.223 C30 0SO 6 0SO C29 C29 C 0 1 N N N 43.046 57.832 137.578 -9.205 -0.581 1.275 C29 0SO 7 0SO N24 N24 N 0 1 N N N 40.721 59.884 140.038 -5.405 0.507 0.016 N24 0SO 8 0SO C23 C23 C 0 1 N N N 41.004 60.168 141.451 -4.270 -0.419 0.007 C23 0SO 9 0SO C22 C22 C 0 1 N N N 39.863 59.894 142.447 -2.963 0.376 0.011 C22 0SO 10 0SO C21 C21 C 0 1 N N N 40.500 59.763 143.826 -1.777 -0.591 0.002 C21 0SO 11 0SO N19 N19 N 0 1 N N N 39.655 59.254 144.928 -0.526 0.170 0.005 N19 0SO 12 0SO C18 C18 C 0 1 N N N 40.151 58.366 145.859 0.657 -0.477 -0.001 C18 0SO 13 0SO O20 O20 O 0 1 N N N 41.284 57.976 145.739 0.684 -1.692 -0.010 O20 0SO 14 0SO N17 N17 N 0 1 N N N 39.363 57.953 146.905 1.808 0.224 0.002 N17 0SO 15 0SO C11 C11 C 0 1 Y N N 39.702 57.006 147.929 3.032 -0.446 -0.005 C11 0SO 16 0SO C12 C12 C 0 1 Y N N 40.968 56.517 148.189 3.211 -1.795 -0.015 C12 0SO 17 0SO C10 C10 C 0 1 Y N N 40.852 55.613 149.212 4.587 -2.044 -0.019 C10 0SO 18 0SO C13 C13 C 0 1 N N N 41.991 54.809 149.825 5.235 -3.405 -0.030 C13 0SO 19 0SO C16 C16 C 0 1 N N N 42.379 55.359 151.191 6.713 -3.269 0.342 C16 0SO 20 0SO C15 C15 C 0 1 N N N 43.227 54.776 148.905 4.535 -4.312 0.984 C15 0SO 21 0SO C14 C14 C 0 1 N N N 41.509 53.383 150.049 5.115 -4.016 -1.428 C14 0SO 22 0SO N9 N9 N 0 1 Y N N 39.547 55.568 149.553 5.217 -0.897 -0.012 N9 0SO 23 0SO N8 N8 N 0 1 Y N N 38.897 56.387 148.826 4.265 0.130 -0.009 N8 0SO 24 0SO C4 C4 C 0 1 Y N N 37.442 56.517 148.953 4.534 1.506 -0.006 C4 0SO 25 0SO C2 C2 C 0 1 Y N N 36.818 56.609 150.189 5.636 1.998 0.680 C2 0SO 26 0SO C6 C6 C 0 1 Y N N 36.670 56.492 147.788 3.702 2.378 -0.695 C6 0SO 27 0SO C5 C5 C 0 1 Y N N 35.290 56.583 147.846 3.970 3.734 -0.690 C5 0SO 28 0SO C3 C3 C 0 1 Y N N 34.668 56.678 149.086 5.065 4.221 -0.001 C3 0SO 29 0SO C7 C7 C 0 1 N N N 33.167 56.775 149.141 5.354 5.700 0.001 C7 0SO 30 0SO C1 C1 C 0 1 Y N N 35.431 56.695 150.259 5.899 3.354 0.680 C1 0SO 31 0SO H1 H1 H 0 1 N N N 43.314 60.151 136.123 -9.954 2.018 0.941 H1 0SO 32 0SO H2 H2 H 0 1 N N N 43.021 58.761 135.025 -9.966 2.032 -0.839 H2 0SO 33 0SO H3 H3 H 0 1 N N N 41.759 60.022 135.232 -11.083 0.968 0.050 H3 0SO 34 0SO H4 H4 H 0 1 N N N 40.473 57.130 137.225 -10.218 -1.002 -1.220 H4 0SO 35 0SO H5 H5 H 0 1 N N N 40.097 58.255 135.876 -9.101 0.061 -2.109 H5 0SO 36 0SO H6 H6 H 0 1 N N N 41.359 56.993 135.669 -8.474 -1.356 -1.234 H6 0SO 37 0SO H7 H7 H 0 1 N N N 42.608 57.265 138.413 -9.074 0.028 2.169 H7 0SO 38 0SO H8 H8 H 0 1 N N N 43.482 57.133 136.849 -10.202 -1.021 1.278 H8 0SO 39 0SO H9 H9 H 0 1 N N N 43.832 58.499 137.961 -8.458 -1.375 1.264 H9 0SO 40 0SO H10 H10 H 0 1 N N N 41.864 59.551 141.750 -4.312 -1.053 0.893 H10 0SO 41 0SO H11 H11 H 0 1 N N N 39.146 60.728 142.439 -2.921 1.010 -0.875 H11 0SO 42 0SO H12 H12 H 0 1 N N N 39.344 58.962 142.180 -2.918 0.998 0.905 H12 0SO 43 0SO H13 H13 H 0 1 N N N 41.358 59.082 143.728 -1.819 -1.225 0.888 H13 0SO 44 0SO H14 H14 H 0 1 N N N 40.856 60.761 144.119 -1.822 -1.213 -0.892 H14 0SO 45 0SO H15 H15 H 0 1 N N N 38.706 59.560 144.999 -0.548 1.140 0.012 H15 0SO 46 0SO H16 H16 H 0 1 N N N 38.450 58.358 146.959 1.786 1.193 0.008 H16 0SO 47 0SO H17 H17 H 0 1 N N N 41.879 56.796 147.681 2.430 -2.540 -0.019 H17 0SO 48 0SO H18 H18 H 0 1 N N N 41.494 55.380 151.843 6.798 -2.834 1.338 H18 0SO 49 0SO H19 H19 H 0 1 N N N 43.150 54.715 151.640 7.182 -4.253 0.334 H19 0SO 50 0SO H20 H20 H 0 1 N N N 42.775 56.379 151.077 7.211 -2.623 -0.380 H20 0SO 51 0SO H21 H21 H 0 1 N N N 44.024 54.188 149.382 3.482 -4.408 0.719 H21 0SO 52 0SO H22 H22 H 0 1 N N N 42.956 54.315 147.944 5.004 -5.295 0.977 H22 0SO 53 0SO H23 H23 H 0 1 N N N 43.582 55.802 148.732 4.620 -3.876 1.980 H23 0SO 54 0SO H24 H24 H 0 1 N N N 40.626 53.393 150.705 5.614 -3.370 -2.150 H24 0SO 55 0SO H25 H25 H 0 1 N N N 41.243 52.930 149.083 5.584 -5.000 -1.436 H25 0SO 56 0SO H26 H26 H 0 1 N N N 42.310 52.795 150.521 4.062 -4.113 -1.693 H26 0SO 57 0SO H27 H27 H 0 1 N N N 37.407 56.614 151.094 6.287 1.321 1.213 H27 0SO 58 0SO H28 H28 H 0 1 N N N 37.157 56.400 146.829 2.846 1.998 -1.233 H28 0SO 59 0SO H29 H29 H 0 1 N N N 34.703 56.580 146.939 3.323 4.413 -1.226 H29 0SO 60 0SO H30 H30 H 0 1 N N N 32.736 55.765 149.206 4.845 6.168 0.844 H30 0SO 61 0SO H31 H31 H 0 1 N N N 32.870 57.358 150.025 6.429 5.860 0.092 H31 0SO 62 0SO H32 H32 H 0 1 N N N 32.798 57.273 148.232 4.998 6.141 -0.930 H32 0SO 63 0SO H33 H33 H 0 1 N N N 34.943 56.775 151.219 6.756 3.737 1.214 H33 0SO 64 0SO H34 H34 H 0 1 N N N 39.776 59.698 139.768 -5.250 1.464 0.022 H34 0SO 65 0SO H35 H35 H 0 1 N N N 41.270 61.232 141.532 -4.315 -1.041 -0.887 H35 0SO 66 # 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 0SO C31 C28 SING N N 1 0SO C30 C28 SING N N 2 0SO C28 C29 SING N N 3 0SO C28 O26 SING N N 4 0SO O26 C25 SING N N 5 0SO C25 O27 DOUB N N 6 0SO C25 N24 SING N N 7 0SO N24 C23 SING N N 8 0SO C23 C22 SING N N 9 0SO C22 C21 SING N N 10 0SO C21 N19 SING N N 11 0SO N19 C18 SING N N 12 0SO O20 C18 DOUB N N 13 0SO C18 N17 SING N N 14 0SO N17 C11 SING N N 15 0SO C6 C5 DOUB Y N 16 0SO C6 C4 SING Y N 17 0SO C5 C3 SING Y N 18 0SO C11 C12 DOUB Y N 19 0SO C11 N8 SING Y N 20 0SO C12 C10 SING Y N 21 0SO N8 C4 SING N N 22 0SO N8 N9 SING Y N 23 0SO C15 C13 SING N N 24 0SO C4 C2 DOUB Y N 25 0SO C3 C7 SING N N 26 0SO C3 C1 DOUB Y N 27 0SO C10 N9 DOUB Y N 28 0SO C10 C13 SING N N 29 0SO C13 C14 SING N N 30 0SO C13 C16 SING N N 31 0SO C2 C1 SING Y N 32 0SO C31 H1 SING N N 33 0SO C31 H2 SING N N 34 0SO C31 H3 SING N N 35 0SO C30 H4 SING N N 36 0SO C30 H5 SING N N 37 0SO C30 H6 SING N N 38 0SO C29 H7 SING N N 39 0SO C29 H8 SING N N 40 0SO C29 H9 SING N N 41 0SO C23 H10 SING N N 42 0SO C22 H11 SING N N 43 0SO C22 H12 SING N N 44 0SO C21 H13 SING N N 45 0SO C21 H14 SING N N 46 0SO N19 H15 SING N N 47 0SO N17 H16 SING N N 48 0SO C12 H17 SING N N 49 0SO C16 H18 SING N N 50 0SO C16 H19 SING N N 51 0SO C16 H20 SING N N 52 0SO C15 H21 SING N N 53 0SO C15 H22 SING N N 54 0SO C15 H23 SING N N 55 0SO C14 H24 SING N N 56 0SO C14 H25 SING N N 57 0SO C14 H26 SING N N 58 0SO C2 H27 SING N N 59 0SO C6 H28 SING N N 60 0SO C5 H29 SING N N 61 0SO C7 H30 SING N N 62 0SO C7 H31 SING N N 63 0SO C7 H32 SING N N 64 0SO C1 H33 SING N N 65 0SO N24 H34 SING N N 66 0SO C23 H35 SING N N 67 # 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 0SO SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCCCNC(=O)Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C" 0SO InChI InChI 1.03 "InChI=1S/C23H35N5O3/c1-16-9-11-17(12-10-16)28-19(15-18(27-28)22(2,3)4)26-20(29)24-13-8-14-25-21(30)31-23(5,6)7/h9-12,15H,8,13-14H2,1-7H3,(H,25,30)(H2,24,26,29)" 0SO InChIKey InChI 1.03 NTCPUSCJDOSUEX-UHFFFAOYSA-N 0SO SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C" 0SO SMILES CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)NCCCNC(=O)OC(C)(C)C)C(C)(C)C" 0SO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)C" 0SO SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)NCCCNC(=O)OC(C)(C)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 0SO "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [3-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)propyl]carbamate" 0SO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "tert-butyl N-[3-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]propyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0SO "Create component" 2012-05-24 RCSB 0SO "Initial release" 2013-05-01 RCSB #