data_8XR # _chem_comp.id 8XR _chem_comp.name "(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H29 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-06 _chem_comp.pdbx_modified_date 2018-11-02 _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 391.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XR _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 5YOV _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 8XR C13 C1 C 0 1 N N N -19.971 -8.094 79.809 5.260 1.118 1.769 C13 8XR 1 8XR C15 C2 C 0 1 N N N -26.067 -8.214 79.369 -1.838 0.040 0.458 C15 8XR 2 8XR C17 C3 C 0 1 Y N N -26.020 -7.954 76.958 -4.163 -0.345 0.133 C17 8XR 3 8XR C20 C4 C 0 1 Y N N -24.920 -8.147 74.597 -6.425 -0.484 -0.651 C20 8XR 4 8XR C21 C5 C 0 1 Y N N -24.798 -6.657 74.514 -6.786 0.529 0.217 C21 8XR 5 8XR C22 C6 C 0 1 Y N N -25.298 -5.830 75.646 -5.841 1.103 1.048 C22 8XR 6 8XR C24 C7 C 0 1 N N N -22.037 -7.875 76.251 3.780 0.783 -1.352 C24 8XR 7 8XR C26 C8 C 0 1 N N N -20.027 -8.072 75.162 2.405 2.597 -2.230 C26 8XR 8 8XR C28 C9 C 0 1 N N N -25.592 -10.303 75.901 -4.722 -2.027 -1.643 C28 8XR 9 8XR C01 C10 C 0 1 Y N N -24.931 -6.410 80.652 -0.140 -1.674 -0.150 C01 8XR 10 8XR C02 C11 C 0 1 Y N N -24.893 -7.377 79.530 -0.435 -0.400 0.341 C02 8XR 11 8XR C03 C12 C 0 1 Y N N -23.735 -7.690 78.705 0.601 0.457 0.722 C03 8XR 12 8XR C04 C13 C 0 1 Y N N -22.509 -6.847 78.979 1.916 0.042 0.610 C04 8XR 13 8XR C05 C14 C 0 1 Y N N -22.546 -5.879 80.028 2.200 -1.236 0.120 C05 8XR 14 8XR C06 C15 C 0 1 Y N N -23.758 -5.618 80.895 1.171 -2.086 -0.259 C06 8XR 15 8XR N07 N1 N 0 1 N N N -21.244 -7.085 78.200 2.954 0.899 0.983 N07 8XR 16 8XR C08 C16 C 0 1 N N R -20.243 -6.927 78.764 4.070 0.171 1.595 C08 8XR 17 8XR C09 C17 C 0 1 N N N -20.195 -5.385 79.695 4.475 -0.984 0.717 C09 8XR 18 8XR N10 N2 N 0 1 N N N -21.319 -5.056 80.221 3.532 -1.651 0.018 N10 8XR 19 8XR O11 O1 O 0 1 N N N -19.222 -4.806 79.800 5.640 -1.313 0.639 O11 8XR 20 8XR C12 C18 C 0 1 N N N -21.476 -3.921 80.994 3.896 -2.789 -0.831 C12 8XR 21 8XR C14 C19 C 0 1 N N N -21.333 -8.229 77.261 3.412 1.700 -0.160 C14 8XR 22 8XR N16 N3 N 0 1 N N N -26.587 -8.535 78.111 -2.837 -0.788 0.090 N16 8XR 23 8XR O18 O2 O 0 1 N N N -26.402 -8.667 80.436 -2.094 1.149 0.886 O18 8XR 24 8XR C19 C20 C 0 1 Y N N -25.500 -8.804 75.831 -5.116 -0.923 -0.696 C19 8XR 25 8XR C23 C21 C 0 1 Y N N -25.865 -6.479 76.832 -4.530 0.669 1.008 C23 8XR 26 8XR C25 C22 C 0 1 N N N -20.893 -7.099 75.394 3.635 1.730 -2.569 C25 8XR 27 8XR C27 C23 C 0 1 N N N -19.967 -8.698 76.561 2.263 2.578 -0.698 C27 8XR 28 8XR C29 C24 C 0 1 N N N -24.230 -6.002 73.283 -8.215 1.006 0.264 C29 8XR 29 8XR H1 H1 H 0 1 N N N -19.016 -7.911 80.323 4.944 1.998 2.330 H1 8XR 30 8XR H2 H2 H 0 1 N N N -20.786 -8.122 80.548 6.055 0.607 2.312 H2 8XR 31 8XR H3 H3 H 0 1 N N N -19.923 -9.057 79.279 5.627 1.424 0.789 H3 8XR 32 8XR H4 H4 H 0 1 N N N -24.591 -8.758 73.769 -7.166 -0.930 -1.298 H4 8XR 33 8XR H5 H5 H 0 1 N N N -25.243 -4.753 75.594 -6.126 1.895 1.725 H5 8XR 34 8XR H6 H6 H 0 1 N N N -22.441 -8.742 75.707 4.805 0.424 -1.262 H6 8XR 35 8XR H7 H7 H 0 1 N N N -22.861 -7.205 76.538 3.082 -0.052 -1.427 H7 8XR 36 8XR H8 H8 H 0 1 N N N -20.400 -8.783 74.410 2.561 3.618 -2.578 H8 8XR 37 8XR H9 H9 H 0 1 N N N -19.048 -7.683 74.844 1.513 2.176 -2.693 H9 8XR 38 8XR H10 H10 H 0 1 N N N -26.553 -10.632 75.478 -4.836 -2.990 -1.145 H10 8XR 39 8XR H11 H11 H 0 1 N N N -24.767 -10.748 75.326 -5.363 -1.995 -2.524 H11 8XR 40 8XR H12 H12 H 0 1 N N N -25.524 -10.626 76.950 -3.683 -1.894 -1.944 H12 8XR 41 8XR H13 H13 H 0 1 N N N -25.812 -6.304 81.267 -0.940 -2.339 -0.442 H13 8XR 42 8XR H14 H14 H 0 1 N N N -23.750 -8.466 77.954 0.376 1.443 1.102 H14 8XR 43 8XR H15 H15 H 0 1 N N N -23.742 -4.864 81.668 1.398 -3.071 -0.639 H15 8XR 44 8XR H19 H19 H 0 1 N N N -20.514 -3.393 81.070 4.124 -2.434 -1.836 H19 8XR 45 8XR H20 H20 H 0 1 N N N -22.221 -3.260 80.528 4.771 -3.288 -0.414 H20 8XR 46 8XR H21 H21 H 0 1 N N N -21.818 -4.207 82.000 3.063 -3.491 -0.874 H21 8XR 47 8XR H22 H22 H 0 1 N N N -21.757 -9.098 77.786 4.265 2.317 0.124 H22 8XR 48 8XR H23 H23 H 0 1 N N N -27.354 -9.171 78.030 -2.636 -1.690 -0.204 H23 8XR 49 8XR H24 H24 H 0 1 N N N -26.186 -5.857 77.654 -3.793 1.117 1.657 H24 8XR 50 8XR H25 H25 H 0 1 N N N -21.301 -6.693 74.457 4.523 2.353 -2.676 H25 8XR 51 8XR H26 H26 H 0 1 N N N -20.436 -6.286 75.978 3.458 1.157 -3.480 H26 8XR 52 8XR H27 H27 H 0 1 N N N -19.919 -9.795 76.496 2.350 3.590 -0.303 H27 8XR 53 8XR H28 H28 H 0 1 N N N -19.095 -8.325 77.118 1.302 2.148 -0.417 H28 8XR 54 8XR H29 H29 H 0 1 N N N -25.039 -5.807 72.564 -8.769 0.424 1.001 H29 8XR 55 8XR H30 H30 H 0 1 N N N -23.751 -5.052 73.561 -8.238 2.059 0.541 H30 8XR 56 8XR H31 H31 H 0 1 N N N -23.484 -6.668 72.824 -8.673 0.878 -0.718 H31 8XR 57 8XR H16 H16 H 0 1 N N N -19.368 -6.883 78.099 3.764 -0.208 2.570 H16 8XR 58 # 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 8XR C13 C08 SING N N 1 8XR C15 C02 SING N N 2 8XR C15 N16 SING N N 3 8XR C15 O18 DOUB N N 4 8XR C17 N16 SING N N 5 8XR C17 C19 DOUB Y N 6 8XR C17 C23 SING Y N 7 8XR C20 C21 DOUB Y N 8 8XR C20 C19 SING Y N 9 8XR C21 C22 SING Y N 10 8XR C21 C29 SING N N 11 8XR C22 C23 DOUB Y N 12 8XR C24 C14 SING N N 13 8XR C24 C25 SING N N 14 8XR C26 C25 SING N N 15 8XR C26 C27 SING N N 16 8XR C28 C19 SING N N 17 8XR C01 C02 DOUB Y N 18 8XR C01 C06 SING Y N 19 8XR C02 C03 SING Y N 20 8XR C03 C04 DOUB Y N 21 8XR C04 C05 SING Y N 22 8XR C04 N07 SING N N 23 8XR C05 C06 DOUB Y N 24 8XR C05 N10 SING N N 25 8XR N07 C08 SING N N 26 8XR N07 C14 SING N N 27 8XR C09 N10 SING N N 28 8XR C09 O11 DOUB N N 29 8XR N10 C12 SING N N 30 8XR C14 C27 SING N N 31 8XR C13 H1 SING N N 32 8XR C13 H2 SING N N 33 8XR C13 H3 SING N N 34 8XR C20 H4 SING N N 35 8XR C22 H5 SING N N 36 8XR C24 H6 SING N N 37 8XR C24 H7 SING N N 38 8XR C26 H8 SING N N 39 8XR C26 H9 SING N N 40 8XR C28 H10 SING N N 41 8XR C28 H11 SING N N 42 8XR C28 H12 SING N N 43 8XR C01 H13 SING N N 44 8XR C03 H14 SING N N 45 8XR C06 H15 SING N N 46 8XR C12 H19 SING N N 47 8XR C12 H20 SING N N 48 8XR C12 H21 SING N N 49 8XR C14 H22 SING N N 50 8XR N16 H23 SING N N 51 8XR C23 H24 SING N N 52 8XR C25 H25 SING N N 53 8XR C25 H26 SING N N 54 8XR C27 H27 SING N N 55 8XR C27 H28 SING N N 56 8XR C29 H29 SING N N 57 8XR C29 H30 SING N N 58 8XR C29 H31 SING N N 59 8XR C08 C09 SING N N 60 8XR C08 H16 SING N N 61 # 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 8XR InChI InChI 1.03 "InChI=1S/C24H29N3O2/c1-15-9-11-20(16(2)13-15)25-23(28)18-10-12-21-22(14-18)27(19-7-5-6-8-19)17(3)24(29)26(21)4/h9-14,17,19H,5-8H2,1-4H3,(H,25,28)/t17-/m1/s1" 8XR InChIKey InChI 1.03 DOTVVPFDFURPQD-QGZVFWFLSA-N 8XR SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C" 8XR SMILES CACTVS 3.385 "C[CH]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)C(=O)Nc4ccc(C)cc4C" 8XR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CCCC4" 8XR SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)NC(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CCCC4" # 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 8XR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8XR "Create component" 2017-11-06 RCSB 8XR "Initial release" 2018-11-07 RCSB #