data_D0B # _chem_comp.id D0B _chem_comp.name "3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-13 _chem_comp.pdbx_modified_date 2018-05-11 _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 427.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D0B _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 6F8V _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 D0B C10 C1 C 0 1 Y N N 30.988 228.036 146.797 2.790 -1.683 0.125 C10 D0B 1 D0B C13 C2 C 0 1 Y N N 30.321 226.808 147.157 1.453 -2.259 -0.164 C13 D0B 2 D0B C15 C3 C 0 1 N N N 27.021 224.111 146.075 -2.568 -1.028 -0.514 C15 D0B 3 D0B C17 C4 C 0 1 N N N 26.378 226.736 147.464 -6.001 0.626 -1.004 C17 D0B 4 D0B C20 C5 C 0 1 N N N 25.494 225.382 149.371 -4.119 1.094 0.610 C20 D0B 5 D0B C21 C6 C 0 1 Y N N 29.685 224.964 148.168 -0.227 -3.716 -0.333 C21 D0B 6 D0B C22 C7 C 0 1 Y N N 30.381 226.081 148.373 1.060 -3.593 0.057 C22 D0B 7 D0B C24 C8 C 0 1 N N N 26.346 226.283 151.576 -4.720 2.119 2.812 C24 D0B 8 D0B C01 C9 C 0 1 N N N 33.629 231.763 144.662 7.494 -0.972 1.488 C01 D0B 9 D0B O01 O1 O 0 1 N N N 33.150 231.366 145.870 6.516 -0.088 0.934 O01 D0B 10 D0B C02 C10 C 0 1 Y N N 32.447 230.269 146.091 5.291 -0.613 0.668 C02 D0B 11 D0B C03 C11 C 0 1 Y N N 32.282 230.032 147.417 4.292 0.193 0.127 C03 D0B 12 D0B O02 O2 O 0 1 N N N 32.737 230.720 148.481 4.543 1.504 -0.135 O02 D0B 13 D0B C04 C12 C 0 1 N N N 32.512 230.453 149.845 3.516 2.241 -0.801 C04 D0B 14 D0B C05 C13 C 0 1 N N N 31.187 230.974 150.347 4.115 3.454 -1.541 C05 D0B 15 D0B C06 C14 C 0 1 N N N 31.561 232.190 151.050 3.107 4.606 -1.385 C06 D0B 16 D0B C07 C15 C 0 1 N N N 32.958 232.448 150.651 1.930 4.053 -0.555 C07 D0B 17 D0B C08 C16 C 0 1 N N N 33.548 231.086 150.561 2.544 2.867 0.230 C08 D0B 18 D0B C09 C17 C 0 1 Y N N 31.554 228.880 147.760 3.045 -0.340 -0.144 C09 D0B 19 D0B C11 C18 C 0 1 Y N N 31.209 228.318 145.508 3.792 -2.484 0.671 C11 D0B 20 D0B C12 C19 C 0 1 Y N N 31.912 229.430 145.173 5.035 -1.948 0.940 C12 D0B 21 D0B N01 N1 N 0 1 Y N N 29.700 226.083 146.327 0.424 -1.611 -0.666 N01 D0B 22 D0B N02 N2 N 0 1 Y N N 29.304 225.033 146.915 -0.643 -2.512 -0.783 N02 D0B 23 D0B C14 C20 C 0 1 N N N 28.523 223.921 146.337 -1.978 -2.201 -1.299 C14 D0B 24 D0B C16 C21 C 0 1 N N N 26.371 224.179 147.434 -3.942 -0.709 -1.045 C16 D0B 25 D0B N03 N3 N 0 1 N N N 26.106 225.406 148.029 -4.658 0.296 -0.502 N03 D0B 26 D0B C18 C22 C 0 1 N N R 27.191 227.512 148.489 -6.960 0.695 0.190 C18 D0B 27 D0B O03 O3 O 0 1 N N N 26.431 227.746 149.684 -6.418 1.573 1.179 O03 D0B 28 D0B C19 C23 C 0 1 N N R 25.688 226.643 150.246 -5.170 1.140 1.726 C19 D0B 29 D0B O04 O4 O 0 1 N N N 26.097 223.110 147.983 -4.403 -1.356 -1.962 O04 D0B 30 D0B C23 C24 C 0 1 N N N 27.689 228.820 147.896 -7.133 -0.703 0.787 C23 D0B 31 D0B H01 H1 H 0 1 N N N 26.844 225.044 145.519 -2.640 -1.296 0.540 H01 D0B 32 D0B H19 H2 H 0 1 N N N 26.622 223.261 145.502 -1.924 -0.156 -0.625 H19 D0B 33 D0B H20 H3 H 0 1 N N N 26.949 226.637 146.529 -5.976 1.591 -1.511 H20 D0B 34 D0B H21 H4 H 0 1 N N N 25.431 227.259 147.262 -6.334 -0.145 -1.699 H21 D0B 35 D0B H25 H5 H 0 1 N N N 24.412 225.230 149.241 -3.206 0.632 0.985 H25 D0B 36 D0B H24 H6 H 0 1 N N N 25.922 224.528 149.917 -3.905 2.106 0.266 H24 D0B 37 D0B H26 H7 H 0 1 N N N 29.480 224.176 148.877 -0.820 -4.617 -0.292 H26 D0B 38 D0B H27 H8 H 0 1 N N N 30.888 226.373 149.281 1.678 -4.379 0.467 H27 D0B 39 D0B H30 H9 H 0 1 N N N 26.474 227.193 152.181 -4.606 3.113 2.380 H30 D0B 40 D0B H28 H10 H 0 1 N N N 25.709 225.569 152.119 -5.468 2.151 3.604 H28 D0B 41 D0B H29 H11 H 0 1 N N N 27.329 225.827 151.387 -3.766 1.791 3.225 H29 D0B 42 D0B H02 H12 H 0 1 N N N 34.175 232.711 144.777 8.424 -0.428 1.651 H02 D0B 43 D0B H03 H13 H 0 1 N N N 34.309 230.994 144.266 7.131 -1.365 2.437 H03 D0B 44 D0B H04 H14 H 0 1 N N N 32.791 231.906 143.964 7.671 -1.796 0.797 H04 D0B 45 D0B H05 H15 H 0 1 N N N 32.547 229.368 150.022 2.976 1.598 -1.496 H05 D0B 46 D0B H07 H16 H 0 1 N N N 30.506 231.194 149.512 5.070 3.731 -1.094 H07 D0B 47 D0B H06 H17 H 0 1 N N N 30.711 230.253 151.028 4.251 3.217 -2.597 H06 D0B 48 D0B H08 H18 H 0 1 N N N 30.912 233.026 150.749 3.572 5.442 -0.863 H08 D0B 49 D0B H09 H19 H 0 1 N N N 31.490 232.045 152.138 2.754 4.929 -2.365 H09 D0B 50 D0B H10 H20 H 0 1 N N N 33.478 233.053 151.408 1.557 4.813 0.131 H10 D0B 51 D0B H11 H21 H 0 1 N N N 33.001 232.961 149.679 1.131 3.706 -1.210 H11 D0B 52 D0B H12 H22 H 0 1 N N N 33.701 230.635 151.553 1.772 2.153 0.517 H12 D0B 53 D0B H13 H23 H 0 1 N N N 34.497 231.082 150.006 3.086 3.224 1.106 H13 D0B 54 D0B H14 H24 H 0 1 N N N 31.426 228.637 148.805 2.269 0.284 -0.564 H14 D0B 55 D0B H15 H25 H 0 1 N N N 30.830 227.664 144.737 3.595 -3.524 0.884 H15 D0B 56 D0B H16 H26 H 0 1 N N N 32.051 229.656 144.126 5.810 -2.570 1.363 H16 D0B 57 D0B H17 H27 H 0 1 N N N 28.623 223.068 147.024 -2.622 -3.074 -1.188 H17 D0B 58 D0B H18 H28 H 0 1 N N N 28.988 223.671 145.372 -1.907 -1.934 -2.353 H18 D0B 59 D0B H22 H29 H 0 1 N N N 28.072 226.905 148.744 -7.927 1.072 -0.141 H22 D0B 60 D0B H23 H30 H 0 1 N N N 24.679 227.011 150.485 -5.286 0.145 2.157 H23 D0B 61 D0B H32 H31 H 0 1 N N N 28.274 229.366 148.651 -6.165 -1.079 1.120 H32 D0B 62 D0B H33 H32 H 0 1 N N N 28.324 228.608 147.023 -7.815 -0.654 1.636 H33 D0B 63 D0B H31 H33 H 0 1 N N N 26.830 229.432 147.585 -7.542 -1.374 0.031 H31 D0B 64 # 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 D0B C01 O01 SING N N 1 D0B C12 C11 DOUB Y N 2 D0B C12 C02 SING Y N 3 D0B C11 C10 SING Y N 4 D0B O01 C02 SING N N 5 D0B C15 C14 SING N N 6 D0B C15 C16 SING N N 7 D0B C02 C03 DOUB Y N 8 D0B N01 N02 SING Y N 9 D0B N01 C13 DOUB Y N 10 D0B C14 N02 SING N N 11 D0B C10 C13 SING N N 12 D0B C10 C09 DOUB Y N 13 D0B N02 C21 SING Y N 14 D0B C13 C22 SING Y N 15 D0B C03 C09 SING Y N 16 D0B C03 O02 SING N N 17 D0B C16 O04 DOUB N N 18 D0B C16 N03 SING N N 19 D0B C17 N03 SING N N 20 D0B C17 C18 SING N N 21 D0B C23 C18 SING N N 22 D0B N03 C20 SING N N 23 D0B C21 C22 DOUB Y N 24 D0B O02 C04 SING N N 25 D0B C18 O03 SING N N 26 D0B C20 C19 SING N N 27 D0B O03 C19 SING N N 28 D0B C04 C05 SING N N 29 D0B C04 C08 SING N N 30 D0B C19 C24 SING N N 31 D0B C05 C06 SING N N 32 D0B C08 C07 SING N N 33 D0B C07 C06 SING N N 34 D0B C15 H01 SING N N 35 D0B C15 H19 SING N N 36 D0B C17 H20 SING N N 37 D0B C17 H21 SING N N 38 D0B C20 H25 SING N N 39 D0B C20 H24 SING N N 40 D0B C21 H26 SING N N 41 D0B C22 H27 SING N N 42 D0B C24 H30 SING N N 43 D0B C24 H28 SING N N 44 D0B C24 H29 SING N N 45 D0B C01 H02 SING N N 46 D0B C01 H03 SING N N 47 D0B C01 H04 SING N N 48 D0B C04 H05 SING N N 49 D0B C05 H07 SING N N 50 D0B C05 H06 SING N N 51 D0B C06 H08 SING N N 52 D0B C06 H09 SING N N 53 D0B C07 H10 SING N N 54 D0B C07 H11 SING N N 55 D0B C08 H12 SING N N 56 D0B C08 H13 SING N N 57 D0B C09 H14 SING N N 58 D0B C11 H15 SING N N 59 D0B C12 H16 SING N N 60 D0B C14 H17 SING N N 61 D0B C14 H18 SING N N 62 D0B C18 H22 SING N N 63 D0B C19 H23 SING N N 64 D0B C23 H32 SING N N 65 D0B C23 H33 SING N N 66 D0B C23 H31 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 D0B InChI InChI 1.03 "InChI=1S/C24H33N3O4/c1-17-15-26(16-18(2)30-17)24(28)11-13-27-12-10-21(25-27)19-8-9-22(29-3)23(14-19)31-20-6-4-5-7-20/h8-10,12,14,17-18,20H,4-7,11,13,15-16H2,1-3H3/t17-,18-/m1/s1" D0B InChIKey InChI 1.03 LHNCPVPBFABTSP-QZTJIDSGSA-N D0B SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3" D0B SMILES CACTVS 3.385 "COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3" D0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC" D0B SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3)OC4CCCC4)OC" # 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 D0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D0B "Create component" 2017-12-13 RCSB D0B "Initial release" 2018-05-16 RCSB #