data_RBO # _chem_comp.id RBO _chem_comp.name "[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-22 _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 312.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBO _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 5SRN _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 RBO C18 C1 C 0 1 Y N N -44.220 -29.259 6.212 -1.861 -3.233 0.375 C18 RBO 1 RBO C16 C2 C 0 1 Y N N -46.527 -29.188 6.248 -3.116 -1.303 0.445 C16 RBO 2 RBO C14 C3 C 0 1 Y N N -48.880 -28.820 3.475 -1.712 2.019 -0.307 C14 RBO 3 RBO C13 C4 C 0 1 Y N N -50.261 -28.785 3.581 -2.392 3.217 -0.291 C13 RBO 4 RBO C12 C5 C 0 1 Y N N -50.866 -28.900 4.819 -3.741 3.250 0.026 C12 RBO 5 RBO C11 C6 C 0 1 Y N N -50.073 -29.043 5.941 -4.419 2.088 0.327 C11 RBO 6 RBO C10 C7 C 0 1 Y N N -48.676 -29.074 5.827 -3.750 0.868 0.316 C10 RBO 7 RBO C20 C8 C 0 1 N N N -46.162 -29.122 1.840 0.848 -1.035 -1.821 C20 RBO 8 RBO C02 C9 C 0 1 N N N -43.325 -32.388 2.125 4.953 0.729 0.756 C02 RBO 9 RBO C03 C10 C 0 1 N N N -44.334 -31.517 1.382 3.787 -0.162 1.100 C03 RBO 10 RBO C04 C11 C 0 1 N N R -43.835 -30.115 1.037 2.659 0.063 0.091 C04 RBO 11 RBO C05 C12 C 0 1 N N N -43.814 -29.242 2.292 1.429 -0.747 0.510 C05 RBO 12 RBO C07 C13 C 0 1 Y N N -45.348 -29.019 4.193 -0.774 -1.263 -0.132 C07 RBO 13 RBO C08 C14 C 0 1 Y N N -46.611 -29.039 4.864 -1.976 -0.575 0.070 C08 RBO 14 RBO C09 C15 C 0 1 Y N N -48.040 -28.965 4.601 -2.384 0.836 -0.005 C09 RBO 15 RBO C21 C16 C 0 1 N N N -45.756 -28.816 0.407 2.083 -0.222 -2.217 C21 RBO 16 RBO N06 N1 N 0 1 N N N -45.112 -28.863 2.754 0.375 -0.588 -0.502 N06 RBO 17 RBO N15 N2 N 0 1 Y N N -47.749 -29.204 6.770 -4.161 -0.425 0.594 N15 RBO 18 RBO N17 N3 N 0 1 Y N N -45.347 -29.294 6.877 -3.009 -2.624 0.584 N17 RBO 19 RBO N19 N4 N 0 1 Y N N -44.234 -29.113 4.910 -0.766 -2.585 0.026 N19 RBO 20 RBO O01 O1 O 0 1 N N N -43.274 -33.621 1.880 4.888 1.467 -0.198 O01 RBO 21 RBO O22 O2 O 0 1 N N N -44.632 -29.577 -0.019 3.085 -0.363 -1.206 O22 RBO 22 RBO O23 O3 O 0 1 N N N -42.557 -31.889 2.988 6.064 0.701 1.509 O23 RBO 23 RBO H181 H1 H 0 0 N N N -43.280 -29.350 6.736 -1.813 -4.305 0.497 H181 RBO 24 RBO H141 H2 H 0 0 N N N -48.430 -28.733 2.497 -0.661 1.996 -0.554 H141 RBO 25 RBO H131 H3 H 0 0 N N N -50.866 -28.668 2.694 -1.872 4.134 -0.526 H131 RBO 26 RBO H121 H4 H 0 0 N N N -51.942 -28.878 4.907 -4.266 4.194 0.037 H121 RBO 27 RBO H111 H5 H 0 0 N N N -50.533 -29.132 6.914 -5.470 2.124 0.573 H111 RBO 28 RBO H201 H6 H 0 0 N N N -47.027 -28.496 2.106 0.061 -0.884 -2.559 H201 RBO 29 RBO H202 H7 H 0 0 N N N -46.442 -30.183 1.911 1.107 -2.093 -1.775 H202 RBO 30 RBO H031 H8 H 0 0 N N N -45.230 -31.416 2.013 4.103 -1.204 1.064 H031 RBO 31 RBO H032 H9 H 0 0 N N N -44.601 -32.026 0.444 3.431 0.076 2.102 H032 RBO 32 RBO H041 H10 H 0 0 N N N -42.798 -30.211 0.684 2.404 1.123 0.061 H041 RBO 33 RBO H051 H11 H 0 0 N N N -43.310 -29.801 3.094 1.698 -1.800 0.594 H051 RBO 34 RBO H052 H12 H 0 0 N N N -43.245 -28.328 2.069 1.066 -0.386 1.473 H052 RBO 35 RBO H212 H13 H 0 0 N N N -45.506 -27.747 0.332 2.471 -0.589 -3.167 H212 RBO 36 RBO H211 H14 H 0 0 N N N -46.605 -29.041 -0.255 1.811 0.829 -2.315 H211 RBO 37 RBO H151 H15 H 0 0 N N N -47.945 -29.301 7.746 -5.063 -0.675 0.850 H151 RBO 38 RBO H1 H16 H 0 1 N N N -42.008 -32.571 3.357 6.785 1.290 1.249 H1 RBO 39 # 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 RBO O22 C21 SING N N 1 RBO O22 C04 SING N N 2 RBO C21 C20 SING N N 3 RBO C04 C03 SING N N 4 RBO C04 C05 SING N N 5 RBO C03 C02 SING N N 6 RBO C20 N06 SING N N 7 RBO O01 C02 DOUB N N 8 RBO C02 O23 SING N N 9 RBO C05 N06 SING N N 10 RBO N06 C07 SING N N 11 RBO C14 C13 DOUB Y N 12 RBO C14 C09 SING Y N 13 RBO C13 C12 SING Y N 14 RBO C07 C08 DOUB Y N 15 RBO C07 N19 SING Y N 16 RBO C09 C08 SING Y N 17 RBO C09 C10 DOUB Y N 18 RBO C12 C11 DOUB Y N 19 RBO C08 C16 SING Y N 20 RBO N19 C18 DOUB Y N 21 RBO C10 C11 SING Y N 22 RBO C10 N15 SING Y N 23 RBO C18 N17 SING Y N 24 RBO C16 N15 SING Y N 25 RBO C16 N17 DOUB Y N 26 RBO C18 H181 SING N N 27 RBO C14 H141 SING N N 28 RBO C13 H131 SING N N 29 RBO C12 H121 SING N N 30 RBO C11 H111 SING N N 31 RBO C20 H201 SING N N 32 RBO C20 H202 SING N N 33 RBO C03 H031 SING N N 34 RBO C03 H032 SING N N 35 RBO C04 H041 SING N N 36 RBO C05 H051 SING N N 37 RBO C05 H052 SING N N 38 RBO C21 H212 SING N N 39 RBO C21 H211 SING N N 40 RBO N15 H151 SING N N 41 RBO O23 H1 SING N N 42 # 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 RBO SMILES ACDLabs 12.01 "O=C(O)CC1CN(CCO1)c1ncnc2[NH]c3ccccc3c12" RBO InChI InChI 1.06 "InChI=1S/C16H16N4O3/c21-13(22)7-10-8-20(5-6-23-10)16-14-11-3-1-2-4-12(11)19-15(14)17-9-18-16/h1-4,9-10H,5-8H2,(H,21,22)(H,17,18,19)/t10-/m1/s1" RBO InChIKey InChI 1.06 XWEGCZDYAZUMMD-SNVBAGLBSA-N RBO SMILES_CANONICAL CACTVS 3.385 "OC(=O)C[C@@H]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23" RBO SMILES CACTVS 3.385 "OC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4ccccc4c23" RBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)ncnc3N4CCO[C@@H](C4)CC(=O)O" RBO SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c([nH]2)ncnc3N4CCOC(C4)CC(=O)O" # 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 RBO "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R)-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetic acid" RBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(2~{R})-4-(9~{H}-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RBO "Create component" 2022-06-22 RCSB RBO "Initial release" 2022-07-06 RCSB #