data_A1BJA # _chem_comp.id A1BJA _chem_comp.name "[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 Cl2 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2024-12-06 _chem_comp.pdbx_modified_date 2024-12-27 _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 421.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1BJA _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 9MDC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1BJA C1 C1 C 0 1 Y N N N N N -19.605 14.695 -20.397 -2.776 -2.357 0.743 C1 A1BJA 1 A1BJA C10 C2 C 0 1 N N N N N N -22.133 8.700 -19.385 -0.277 3.756 0.564 C10 A1BJA 2 A1BJA C11 C3 C 0 1 N N S N N N -20.038 10.028 -19.720 0.196 1.302 0.933 C11 A1BJA 3 A1BJA C12 C4 C 0 1 N N N N N N -19.924 7.989 -18.451 1.891 2.785 -0.047 C12 A1BJA 4 A1BJA C13 C5 C 0 1 Y N N N N N -20.463 6.849 -17.611 2.780 1.612 -0.226 C13 A1BJA 5 A1BJA C14 C6 C 0 1 Y N N N N N -20.054 4.820 -16.641 4.347 0.512 -1.501 C14 A1BJA 6 A1BJA C15 C7 C 0 1 Y N N N N N -21.312 4.812 -16.077 4.385 -0.507 -0.550 C15 A1BJA 7 A1BJA C16 C8 C 0 1 Y N N N N N -22.096 5.919 -16.323 3.570 -0.394 0.576 C16 A1BJA 8 A1BJA C17 C9 C 0 1 N N N N N N -20.822 2.907 -14.645 5.169 -2.580 0.307 C17 A1BJA 9 A1BJA C18 C10 C 0 1 N N N N N N -21.601 1.956 -13.792 6.139 -3.707 -0.053 C18 A1BJA 10 A1BJA C19 C11 C 0 1 N N N N N N -19.566 9.699 -21.130 0.206 1.262 2.462 C19 A1BJA 11 A1BJA C2 C12 C 0 1 Y N N N N N -20.777 15.386 -20.125 -3.995 -2.023 0.169 C2 A1BJA 12 A1BJA C3 C13 C 0 1 Y N N N N N -21.924 14.692 -19.748 -4.234 -0.738 -0.273 C3 A1BJA 13 A1BJA C4 C14 C 0 1 Y N N N N N -21.867 13.308 -19.621 -3.246 0.233 -0.144 C4 A1BJA 14 A1BJA C5 C15 C 0 1 Y N N N N N -20.667 12.609 -19.878 -2.011 -0.112 0.438 C5 A1BJA 15 A1BJA C6 C16 C 0 1 Y N N N N N -19.534 13.323 -20.279 -1.792 -1.419 0.879 C6 A1BJA 16 A1BJA C7 C17 C 0 1 Y N N N N N -22.252 11.136 -19.256 -1.958 2.077 -0.138 C7 A1BJA 17 A1BJA C8 C18 C 0 1 Y N N N N N -20.950 11.223 -19.650 -1.210 1.107 0.423 C8 A1BJA 18 A1BJA C9 C19 C 0 1 N N N N N N -22.958 9.884 -18.874 -1.486 3.497 -0.343 C9 A1BJA 19 A1BJA N1 N1 N 0 1 Y N N N N N -22.821 12.394 -19.245 -3.181 1.569 -0.479 N1 A1BJA 20 A1BJA N2 N2 N 0 1 N N N N N N -20.706 8.874 -19.108 0.654 2.622 0.463 N2 A1BJA 21 A1BJA N3 N3 N 0 1 Y N N N N N -19.631 5.826 -17.404 3.544 1.541 -1.307 N3 A1BJA 22 A1BJA N4 N4 N 0 1 Y N N N N N -21.679 6.943 -17.071 2.793 0.665 0.701 N4 A1BJA 23 A1BJA O1 O1 O 0 1 N N N N N N -18.695 8.054 -18.501 2.278 3.894 -0.359 O1 A1BJA 24 A1BJA O2 O2 O 0 1 N N N N N N -21.760 3.782 -15.291 5.195 -1.584 -0.717 O2 A1BJA 25 A1BJA O3 O3 O 0 1 N N N N N N -22.594 1.291 -14.553 7.476 -3.202 -0.056 O3 A1BJA 26 A1BJA CL1 CL1 CL 0 0 N N N N N N -20.812 17.126 -20.252 -5.230 -3.232 0.006 CL1 A1BJA 27 A1BJA CL2 CL2 CL 0 0 N N N N N N -23.407 15.494 -19.388 -5.764 -0.334 -0.988 CL2 A1BJA 28 A1BJA H1 H1 H 0 1 N N N N N N -18.729 15.244 -20.708 -2.605 -3.366 1.089 H1 A1BJA 29 A1BJA H6 H2 H 0 1 N N N N N N -22.483 7.782 -18.890 0.226 4.670 0.249 H6 A1BJA 30 A1BJA H7 H3 H 0 1 N N N N N N -22.276 8.608 -20.472 -0.611 3.861 1.596 H7 A1BJA 31 A1BJA H8 H4 H 0 1 N N N N N N -19.144 10.259 -19.122 0.845 0.521 0.537 H8 A1BJA 32 A1BJA H9 H5 H 0 1 N N N N N N -19.392 3.986 -16.459 4.965 0.459 -2.385 H9 A1BJA 33 A1BJA H10 H6 H 0 1 N N N N N N -23.086 5.959 -15.894 3.573 -1.164 1.333 H10 A1BJA 34 A1BJA H11 H7 H 0 1 N N N N N N -20.248 2.349 -15.400 4.160 -2.983 0.397 H11 A1BJA 35 A1BJA H12 H8 H 0 1 N N N N N N -20.132 3.493 -14.019 5.467 -2.133 1.256 H12 A1BJA 36 A1BJA H13 H9 H 0 1 N N N N N N -20.915 1.210 -13.365 6.054 -4.508 0.682 H13 A1BJA 37 A1BJA H14 H10 H 0 1 N N N N N N -22.086 2.516 -12.979 5.894 -4.094 -1.042 H14 A1BJA 38 A1BJA H16 H11 H 0 1 N N N N N N -19.070 10.579 -21.566 -0.152 0.290 2.802 H16 A1BJA 39 A1BJA H17 H12 H 0 1 N N N N N N -18.857 8.859 -21.092 1.222 1.421 2.823 H17 A1BJA 40 A1BJA H18 H13 H 0 1 N N N N N N -20.431 9.421 -21.751 -0.445 2.045 2.850 H18 A1BJA 41 A1BJA H2 H14 H 0 1 N N N N N N -18.611 12.805 -20.494 -0.846 -1.688 1.326 H2 A1BJA 42 A1BJA H4 H15 H 0 1 N N N N N N -23.053 9.828 -17.780 -2.288 4.189 -0.087 H4 A1BJA 43 A1BJA H5 H16 H 0 1 N N N N N N -23.959 9.866 -19.330 -1.197 3.639 -1.384 H5 A1BJA 44 A1BJA H3 H17 H 0 1 N N N N N N -23.768 12.604 -19.004 -3.897 2.073 -0.897 H3 A1BJA 45 A1BJA H15 H18 H 0 1 N N N N N N -23.075 0.693 -13.993 8.145 -3.864 -0.276 H15 A1BJA 46 # 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 A1BJA C1 C2 DOUB Y N 1 A1BJA C2 C3 SING Y N 2 A1BJA C3 C4 DOUB Y N 3 A1BJA C4 C5 SING Y N 4 A1BJA C5 C6 DOUB Y N 5 A1BJA C1 C6 SING Y N 6 A1BJA C4 N1 SING Y N 7 A1BJA N1 C7 SING Y N 8 A1BJA C7 C8 DOUB Y N 9 A1BJA C5 C8 SING Y N 10 A1BJA C7 C9 SING N N 11 A1BJA C9 C10 SING N N 12 A1BJA C10 N2 SING N N 13 A1BJA N2 C11 SING N N 14 A1BJA C8 C11 SING N N 15 A1BJA C2 CL1 SING N N 16 A1BJA C3 CL2 SING N N 17 A1BJA N2 C12 SING N N 18 A1BJA C12 O1 DOUB N N 19 A1BJA C12 C13 SING N N 20 A1BJA C13 N3 DOUB Y N 21 A1BJA N3 C14 SING Y N 22 A1BJA C14 C15 DOUB Y N 23 A1BJA C15 C16 SING Y N 24 A1BJA C16 N4 DOUB Y N 25 A1BJA C13 N4 SING Y N 26 A1BJA C15 O2 SING N N 27 A1BJA O2 C17 SING N N 28 A1BJA C17 C18 SING N N 29 A1BJA C18 O3 SING N N 30 A1BJA C11 C19 SING N N 31 A1BJA C1 H1 SING N N 32 A1BJA C10 H6 SING N N 33 A1BJA C10 H7 SING N N 34 A1BJA C11 H8 SING N N 35 A1BJA C14 H9 SING N N 36 A1BJA C16 H10 SING N N 37 A1BJA C17 H11 SING N N 38 A1BJA C17 H12 SING N N 39 A1BJA C18 H13 SING N N 40 A1BJA C18 H14 SING N N 41 A1BJA C19 H16 SING N N 42 A1BJA C19 H17 SING N N 43 A1BJA C19 H18 SING N N 44 A1BJA C6 H2 SING N N 45 A1BJA C9 H4 SING N N 46 A1BJA C9 H5 SING N N 47 A1BJA N1 H3 SING N N 48 A1BJA O3 H15 SING N N 49 # 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 A1BJA SMILES ACDLabs 14.52 "OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl)ccc3c2C1C" A1BJA InChI InChI 1.06 "InChI=1S/C19H18Cl2N4O3/c1-10-15-12-2-3-13(20)16(21)17(12)24-14(15)4-5-25(10)19(27)18-22-8-11(9-23-18)28-7-6-26/h2-3,8-10,24,26H,4-7H2,1H3/t10-/m0/s1" A1BJA InChIKey InChI 1.06 AIKATVNPTUCXJK-JTQLQIEISA-N A1BJA SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4" A1BJA SMILES CACTVS 3.385 "C[CH]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)cn4" A1BJA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl" A1BJA SMILES "OpenEye OEToolkits" 3.1.0.0 "CC1c2c3ccc(c(c3[nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl" # 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 A1BJA "SYSTEMATIC NAME" ACDLabs 14.52 "[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone" A1BJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{S})-6,7-bis(chloranyl)-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-(2-hydroxyethyloxy)pyrimidin-2-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1BJA "Create component" 2024-12-06 RCSB A1BJA "Initial release" 2025-01-01 RCSB #