data_R0H # _chem_comp.id R0H _chem_comp.name "methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-14 _chem_comp.pdbx_modified_date 2022-07-01 _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 344.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R0H _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 5SR9 _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 R0H C18 C1 C 0 1 Y N N -46.361 -29.254 6.271 -2.506 -2.168 -0.112 C18 R0H 1 R0H C15 C2 C 0 1 Y N N -48.832 -28.983 3.575 -2.270 1.500 0.136 C15 R0H 2 R0H C14 C3 C 0 1 Y N N -50.235 -28.913 3.743 -3.315 2.395 0.055 C14 R0H 3 R0H C13 C4 C 0 1 Y N N -50.791 -28.952 5.024 -4.612 1.939 -0.138 C13 R0H 4 R0H C12 C5 C 0 1 Y N N -49.957 -29.052 6.133 -4.870 0.588 -0.252 C12 R0H 5 R0H C11 C6 C 0 1 Y N N -48.535 -29.118 5.958 -3.828 -0.329 -0.172 C11 R0H 6 R0H C10 C7 C 0 1 Y N N -47.967 -29.086 4.687 -2.517 0.134 0.024 C10 R0H 7 R0H C20 C8 C 0 1 Y N N -44.034 -29.372 6.016 -0.668 -3.548 0.039 C20 R0H 8 R0H C01 C9 C 0 1 N N N -44.651 -33.482 -0.852 6.506 0.006 -0.381 C01 R0H 9 R0H C03 C10 C 0 1 N N N -45.122 -31.606 0.543 4.123 0.039 -0.404 C03 R0H 10 R0H C04 C11 C 0 1 N N R -45.627 -30.107 0.456 2.786 0.620 -0.021 C04 R0H 11 R0H C05 C12 C 0 1 N N N -44.492 -29.080 0.323 2.579 0.528 1.505 C05 R0H 12 R0H C06 C13 C 0 1 N N N -44.160 -28.698 1.575 1.328 -0.358 1.687 C06 R0H 13 R0H C08 C14 C 0 1 Y N N -45.334 -29.206 4.085 -0.287 -1.282 0.226 C08 R0H 14 R0H C09 C15 C 0 1 Y N N -46.528 -29.177 4.893 -1.660 -1.061 0.063 C09 R0H 15 R0H C22 C16 C 0 1 N N N -46.289 -29.702 1.828 1.643 -0.219 -0.633 C22 R0H 16 R0H C23 C17 C 0 1 N N N -46.617 -30.024 -0.631 2.687 2.074 -0.487 C23 R0H 17 R0H F16 F1 F 0 1 N N N -52.186 -28.885 5.189 -5.629 2.825 -0.216 F16 R0H 18 R0H N07 N1 N 0 1 N N N -45.377 -29.132 2.567 0.583 -0.222 0.408 N07 R0H 19 R0H N17 N2 N 0 1 Y N N -47.563 -29.220 6.875 -3.794 -1.712 -0.250 N17 R0H 20 R0H N19 N3 N 0 1 Y N N -45.105 -29.353 6.788 -1.964 -3.386 -0.119 N19 R0H 21 R0H N21 N4 N 0 1 Y N N -44.141 -29.299 4.684 0.160 -2.536 0.213 N21 R0H 22 R0H O02 O1 O 0 1 N N N -44.303 -32.171 -0.531 5.255 0.620 0.026 O02 R0H 23 R0H O24 O2 O 0 1 N N N -46.643 -28.756 -1.206 3.732 2.839 0.115 O24 R0H 24 R0H O25 O3 O 0 1 N N N -45.439 -32.303 1.487 4.177 -0.949 -1.097 O25 R0H 25 R0H H151 H1 H 0 0 N N N -48.415 -28.957 2.579 -1.262 1.857 0.287 H151 R0H 26 R0H H141 H2 H 0 0 N N N -50.878 -28.829 2.879 -3.124 3.454 0.142 H141 R0H 27 R0H H121 H3 H 0 0 N N N -50.381 -29.080 7.126 -5.883 0.243 -0.402 H121 R0H 28 R0H H201 H4 H 0 0 N N N -43.056 -29.448 6.467 -0.266 -4.551 0.027 H201 R0H 29 R0H H011 H5 H 0 0 N N N -44.002 -33.847 -1.662 7.340 0.573 0.033 H011 R0H 30 R0H H013 H6 H 0 0 N N N -44.526 -34.122 0.034 6.545 -1.019 -0.013 H013 R0H 31 R0H H012 H7 H 0 0 N N N -45.700 -33.513 -1.182 6.573 0.004 -1.469 H012 R0H 32 R0H H052 H8 H 0 0 N N N -44.834 -28.212 -0.259 3.444 0.063 1.977 H052 R0H 33 R0H H051 H9 H 0 0 N N N -43.625 -29.537 -0.176 2.407 1.519 1.924 H051 R0H 34 R0H H061 H10 H 0 0 N N N -43.229 -29.197 1.884 1.618 -1.396 1.849 H061 R0H 35 R0H H062 H11 H 0 0 N N N -44.020 -27.607 1.609 0.725 0.002 2.520 H062 R0H 36 R0H H222 H12 H 0 0 N N N -46.673 -30.599 2.336 1.276 0.248 -1.547 H222 R0H 37 R0H H221 H13 H 0 0 N N N -47.116 -29.000 1.649 1.982 -1.235 -0.833 H221 R0H 38 R0H H232 H14 H 0 0 N N N -46.359 -30.762 -1.405 2.784 2.115 -1.572 H232 R0H 39 R0H H231 H15 H 0 0 N N N -47.613 -30.252 -0.224 1.720 2.484 -0.193 H231 R0H 40 R0H H171 H16 H 0 0 N N N -47.709 -29.264 7.863 -4.570 -2.278 -0.384 H171 R0H 41 R0H H241 H17 H 0 0 N N N -47.290 -28.736 -1.901 3.730 3.773 -0.136 H241 R0H 42 # 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 R0H O02 C01 SING N N 1 R0H C03 O02 SING N N 2 R0H C06 C05 SING N N 3 R0H N07 C06 SING N N 4 R0H C09 C08 SING Y N 5 R0H C10 C09 SING Y N 6 R0H C11 C10 DOUB Y N 7 R0H C13 C12 DOUB Y N 8 R0H C15 C14 DOUB Y N 9 R0H C14 C13 SING Y N 10 R0H F16 C13 SING N N 11 R0H C12 C11 SING Y N 12 R0H N17 C11 SING Y N 13 R0H C18 N17 SING Y N 14 R0H N19 C18 SING Y N 15 R0H C20 N19 DOUB Y N 16 R0H N21 C20 SING Y N 17 R0H C08 N07 SING N N 18 R0H C22 N07 SING N N 19 R0H C05 C04 SING N N 20 R0H C23 C04 SING N N 21 R0H O24 C23 SING N N 22 R0H C04 C03 SING N N 23 R0H O25 C03 DOUB N N 24 R0H C04 C22 SING N N 25 R0H C08 N21 DOUB Y N 26 R0H C09 C18 DOUB Y N 27 R0H C10 C15 SING Y N 28 R0H C15 H151 SING N N 29 R0H C14 H141 SING N N 30 R0H C12 H121 SING N N 31 R0H C20 H201 SING N N 32 R0H C01 H011 SING N N 33 R0H C01 H013 SING N N 34 R0H C01 H012 SING N N 35 R0H C05 H052 SING N N 36 R0H C05 H051 SING N N 37 R0H C06 H061 SING N N 38 R0H C06 H062 SING N N 39 R0H C22 H222 SING N N 40 R0H C22 H221 SING N N 41 R0H C23 H232 SING N N 42 R0H C23 H231 SING N N 43 R0H N17 H171 SING N N 44 R0H O24 H241 SING N N 45 # 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 R0H SMILES ACDLabs 12.01 "O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO" R0H InChI InChI 1.03 "InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1" R0H InChIKey InChI 1.03 OVLJZTWXOSQLFV-QGZVFWFLSA-N R0H SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23" R0H SMILES CACTVS 3.385 "COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23" R0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO" R0H SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO" # 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 R0H "SYSTEMATIC NAME" ACDLabs 12.01 "methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate" R0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl (3~{R})-1-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R0H "Create component" 2022-06-14 RCSB R0H "Initial release" 2022-07-06 RCSB #