data_D4X # _chem_comp.id D4X _chem_comp.name "(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2020-04-03 _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 289.369 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4X _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 6KBF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 D4X C1 C1 C 0 1 Y N N -53.561 7.086 21.607 2.986 -0.966 0.689 C1 D4X 1 D4X C10 C2 C 0 1 N N N -58.613 5.609 19.622 -0.925 0.965 -0.152 C10 D4X 2 D4X C11 C3 C 0 1 N N S -59.330 4.386 20.140 -2.297 0.398 0.218 C11 D4X 3 D4X C12 C4 C 0 1 N N S -59.400 2.281 18.683 -4.682 0.199 -0.499 C12 D4X 4 D4X C13 C5 C 0 1 N N N -60.872 2.087 19.033 -5.134 0.787 0.839 C13 D4X 5 D4X C14 C6 C 0 1 N N N -61.534 3.252 19.744 -4.121 0.420 1.926 C14 D4X 6 D4X C15 C7 C 0 1 N N N -60.724 4.512 19.545 -2.749 0.986 1.556 C15 D4X 7 D4X C16 C8 C 0 1 N N N -58.756 0.905 18.466 -4.590 -1.324 -0.382 C16 D4X 8 D4X C17 C9 C 0 1 N N N -58.624 3.104 19.701 -3.310 0.766 -0.868 C17 D4X 9 D4X C2 C10 C 0 1 Y N N -52.639 7.699 20.778 3.980 -0.041 0.966 C2 D4X 10 D4X C3 C11 C 0 1 Y N N -53.035 8.111 19.499 3.975 1.194 0.335 C3 D4X 11 D4X C4 C12 C 0 1 Y N N -54.340 7.923 19.052 2.976 1.514 -0.580 C4 D4X 12 D4X C5 C13 C 0 1 Y N N -55.255 7.305 19.906 1.985 0.605 -0.864 C5 D4X 13 D4X C6 C14 C 0 1 N N N -56.680 7.075 19.482 0.896 0.931 -1.851 C6 D4X 14 D4X C7 C15 C 0 1 N N S -57.165 5.746 20.072 -0.412 0.274 -1.417 C7 D4X 15 D4X C8 C16 C 0 1 N N N -55.867 6.193 22.059 0.909 -1.600 -0.555 C8 D4X 16 D4X C9 C17 C 0 1 Y N N -54.868 6.880 21.164 1.984 -0.645 -0.235 C9 D4X 17 D4X N1 N1 N 0 1 N N N -56.998 5.726 21.518 -0.218 -1.147 -1.143 N1 D4X 18 D4X O1 O1 O 0 1 N N N -53.198 6.670 22.851 2.987 -2.176 1.303 O1 D4X 19 D4X O2 O2 O 0 1 N N N -52.141 8.717 18.692 4.950 2.096 0.612 O2 D4X 20 D4X O4 O3 O 0 1 N N N -55.571 6.008 23.241 1.035 -2.781 -0.292 O4 D4X 21 D4X H1 H1 H 0 1 N N N -59.163 6.498 19.966 -1.011 2.036 -0.332 H1 D4X 22 D4X H2 H2 H 0 1 N N N -58.626 5.572 18.523 -0.227 0.789 0.667 H2 D4X 23 D4X H3 H3 H 0 1 N N N -59.388 4.421 21.238 -2.232 -0.687 0.301 H3 D4X 24 D4X H4 H4 H 0 1 N N N -59.358 2.817 17.724 -5.404 0.461 -1.273 H4 D4X 25 D4X H5 H5 H 0 1 N N N -61.421 1.905 18.098 -5.199 1.872 0.756 H5 D4X 26 D4X H6 H6 H 0 1 N N N -60.952 1.204 19.683 -6.111 0.383 1.103 H6 D4X 27 D4X H7 H7 H 0 1 N N N -62.544 3.401 19.335 -4.442 0.839 2.879 H7 D4X 28 D4X H8 H8 H 0 1 N N N -61.603 3.030 20.819 -4.055 -0.665 2.009 H8 D4X 29 D4X H9 H9 H 0 1 N N N -60.634 4.711 18.467 -2.027 0.725 2.330 H9 D4X 30 D4X H10 H10 H 0 1 N N N -61.244 5.350 20.031 -2.814 2.071 1.472 H10 D4X 31 D4X H11 H11 H 0 1 N N N -57.693 1.033 18.213 -5.568 -1.728 -0.118 H11 D4X 32 D4X H12 H12 H 0 1 N N N -58.844 0.310 19.387 -4.269 -1.743 -1.335 H12 D4X 33 D4X H13 H13 H 0 1 N N N -59.269 0.386 17.643 -3.869 -1.586 0.392 H13 D4X 34 D4X H14 H14 H 0 1 N N N -58.455 2.481 20.592 -3.376 1.850 -0.952 H14 D4X 35 D4X H15 H15 H 0 1 N N N -57.656 3.378 19.257 -2.989 0.346 -1.822 H15 D4X 36 D4X H16 H16 H 0 1 N N N -51.625 7.858 21.113 4.758 -0.282 1.675 H16 D4X 37 D4X H17 H17 H 0 1 N N N -54.638 8.248 18.066 2.979 2.478 -1.067 H17 D4X 38 D4X H18 H18 H 0 1 N N N -57.312 7.896 19.852 0.761 2.012 -1.898 H18 D4X 39 D4X H19 H19 H 0 1 N N N -56.737 7.034 18.384 1.178 0.560 -2.837 H19 D4X 40 D4X H20 H20 H 0 1 N N N -56.579 4.930 19.623 -1.150 0.387 -2.211 H20 D4X 41 D4X H21 H21 H 0 1 N N N -57.724 5.365 22.103 -0.912 -1.778 -1.390 H21 D4X 42 D4X H22 H22 H 0 1 N N N -53.959 6.327 23.305 2.495 -2.194 2.136 H22 D4X 43 D4X H23 H23 H 0 1 N N N -51.302 8.772 19.133 5.726 2.025 0.038 H23 D4X 44 # # 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 D4X C16 C12 SING N N 1 D4X C12 C13 SING N N 2 D4X C12 C17 SING N N 3 D4X O2 C3 SING N N 4 D4X C13 C14 SING N N 5 D4X C4 C3 DOUB Y N 6 D4X C4 C5 SING Y N 7 D4X C6 C5 SING N N 8 D4X C6 C7 SING N N 9 D4X C3 C2 SING Y N 10 D4X C15 C14 SING N N 11 D4X C15 C11 SING N N 12 D4X C10 C7 SING N N 13 D4X C10 C11 SING N N 14 D4X C17 C11 SING N N 15 D4X C5 C9 DOUB Y N 16 D4X C7 N1 SING N N 17 D4X C2 C1 DOUB Y N 18 D4X C9 C1 SING Y N 19 D4X C9 C8 SING N N 20 D4X N1 C8 SING N N 21 D4X C1 O1 SING N N 22 D4X C8 O4 DOUB N N 23 D4X C10 H1 SING N N 24 D4X C10 H2 SING N N 25 D4X C11 H3 SING N N 26 D4X C12 H4 SING N N 27 D4X C13 H5 SING N N 28 D4X C13 H6 SING N N 29 D4X C14 H7 SING N N 30 D4X C14 H8 SING N N 31 D4X C15 H9 SING N N 32 D4X C15 H10 SING N N 33 D4X C16 H11 SING N N 34 D4X C16 H12 SING N N 35 D4X C16 H13 SING N N 36 D4X C17 H14 SING N N 37 D4X C17 H15 SING N N 38 D4X C2 H16 SING N N 39 D4X C4 H17 SING N N 40 D4X C6 H18 SING N N 41 D4X C6 H19 SING N N 42 D4X C7 H20 SING N N 43 D4X N1 H21 SING N N 44 D4X O1 H22 SING N N 45 D4X O2 H23 SING N N 46 # # 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 D4X InChI InChI 1.03 "InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1" D4X InChIKey InChI 1.03 YKYWGEWGZHSEGR-GVXVVHGQSA-N D4X SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2" D4X SMILES CACTVS 3.385 "C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2" D4X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)N2)O)O" D4X SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)N2)O)O" # _pdbx_chem_comp_identifier.comp_id D4X _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-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 D4X "Create component" 2019-07-03 PDBJ D4X "Initial release" 2020-04-08 RCSB ##