data_D7Q # _chem_comp.id D7Q _chem_comp.name "2-((4-acetyl-3-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)methyl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-08 _chem_comp.pdbx_modified_date 2019-01-25 _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 350.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D7Q _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 6FFE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 D7Q C10 C1 C 0 1 N N N 41.877 17.048 9.384 0.091 0.445 -0.239 C10 D7Q 1 D7Q C17 C2 C 0 1 Y N N 40.110 18.185 12.073 2.545 -1.102 -0.146 C17 D7Q 2 D7Q C20 C3 C 0 1 Y N N 38.334 16.795 12.935 4.380 -1.335 -1.667 C20 D7Q 3 D7Q C22 C4 C 0 1 Y N N 38.629 17.196 14.219 4.966 -0.193 -1.151 C22 D7Q 4 D7Q C24 C5 C 0 1 Y N N 39.659 18.090 14.449 4.352 0.500 -0.128 C24 D7Q 5 D7Q C26 C6 C 0 1 Y N N 40.408 18.591 13.383 3.131 0.051 0.379 C26 D7Q 6 D7Q C01 C7 C 0 1 N N N 39.183 15.361 5.816 -3.464 2.589 -0.841 C01 D7Q 7 D7Q C05 C8 C 0 1 N N N 40.505 15.464 6.514 -3.429 1.170 -0.334 C05 D7Q 8 D7Q O06 O1 O 0 1 N N N 41.310 14.547 6.461 -4.401 0.699 0.218 O06 D7Q 9 D7Q N07 N1 N 0 1 N N N 40.792 16.610 7.229 -2.317 0.425 -0.494 N07 D7Q 10 D7Q C08 C9 C 0 1 N N S 42.100 16.677 7.925 -1.084 1.004 -1.054 C08 D7Q 11 D7Q N13 N2 N 0 1 N N N 40.704 17.876 9.690 0.129 -1.012 -0.389 N13 D7Q 12 D7Q C14 C10 C 0 1 N N N 40.895 18.695 10.888 1.227 -1.594 0.395 C14 D7Q 13 D7Q C18 C11 C 0 1 Y N N 39.067 17.285 11.870 3.172 -1.788 -1.165 C18 D7Q 14 D7Q C27 C12 C 0 1 N N N 41.509 19.551 13.682 2.461 0.794 1.466 C27 D7Q 15 D7Q O28 O2 O 0 1 N N N 42.433 19.089 14.471 2.970 1.966 1.894 O28 D7Q 16 D7Q O30 O3 O 0 1 N N N 41.532 20.680 13.208 1.452 0.349 1.974 O30 D7Q 17 D7Q C31 C13 C 0 1 Y N N 39.925 18.402 8.597 -1.087 -1.625 -0.079 C31 D7Q 18 D7Q C32 C14 C 0 1 Y N N 39.117 19.524 8.777 -1.087 -2.967 0.289 C32 D7Q 19 D7Q C34 C15 C 0 1 Y N N 38.370 20.006 7.717 -2.274 -3.604 0.595 C34 D7Q 20 D7Q C36 C16 C 0 1 Y N N 38.411 19.379 6.490 -3.470 -2.913 0.537 C36 D7Q 21 D7Q C38 C17 C 0 1 Y N N 39.204 18.261 6.297 -3.482 -1.579 0.175 C38 D7Q 22 D7Q C40 C18 C 0 1 Y N N 39.948 17.750 7.356 -2.293 -0.934 -0.131 C40 D7Q 23 D7Q C41 C19 C 0 1 N N N 43.102 17.561 7.192 -1.123 2.528 -0.934 C41 D7Q 24 D7Q C43 C20 C 0 1 N N N 43.998 16.933 6.171 0.155 3.234 -0.478 C43 D7Q 25 D7Q C46 C21 C 0 1 N N N 44.558 17.355 7.482 -1.040 3.129 0.471 C46 D7Q 26 D7Q H1 H1 H 0 1 N N N 41.780 16.112 9.953 1.024 0.874 -0.604 H1 D7Q 27 D7Q H2 H2 H 0 1 N N N 42.768 17.595 9.727 -0.040 0.700 0.813 H2 D7Q 28 D7Q H3 H3 H 0 1 N N N 37.529 16.097 12.760 4.865 -1.874 -2.467 H3 D7Q 29 D7Q H4 H4 H 0 1 N N N 38.054 16.811 15.049 5.907 0.157 -1.550 H4 D7Q 30 D7Q H5 H5 H 0 1 N N N 39.885 18.402 15.458 4.810 1.391 0.274 H5 D7Q 31 D7Q H6 H6 H 0 1 N N N 39.112 14.389 5.307 -3.174 2.607 -1.891 H6 D7Q 32 D7Q H7 H7 H 0 1 N N N 38.371 15.449 6.553 -4.472 2.988 -0.735 H7 D7Q 33 D7Q H8 H8 H 0 1 N N N 39.095 16.170 5.076 -2.769 3.198 -0.262 H8 D7Q 34 D7Q H9 H9 H 0 1 N N N 42.519 15.660 7.921 -0.981 0.715 -2.100 H9 D7Q 35 D7Q H10 H10 H 0 1 N N N 41.964 18.695 11.148 1.188 -2.681 0.324 H10 D7Q 36 D7Q H11 H11 H 0 1 N N N 40.571 19.723 10.667 1.128 -1.293 1.438 H11 D7Q 37 D7Q H12 H12 H 0 1 N N N 38.827 16.965 10.867 2.720 -2.680 -1.572 H12 D7Q 38 D7Q H13 H13 H 0 1 N N N 43.097 19.755 14.606 2.497 2.415 2.608 H13 D7Q 39 D7Q H14 H14 H 0 1 N N N 39.075 20.014 9.738 -0.156 -3.513 0.335 H14 D7Q 40 D7Q H15 H15 H 0 1 N N N 37.750 20.880 7.852 -2.267 -4.645 0.880 H15 D7Q 41 D7Q H16 H16 H 0 1 N N N 37.819 19.763 5.672 -4.396 -3.416 0.775 H16 D7Q 42 D7Q H17 H17 H 0 1 N N N 39.245 17.787 5.328 -4.416 -1.040 0.130 H17 D7Q 43 D7Q H18 H18 H 0 1 N N N 42.782 18.595 6.996 -1.749 3.042 -1.664 H18 D7Q 44 D7Q H19 H19 H 0 1 N N N 43.897 15.863 5.936 1.024 2.612 -0.264 H19 D7Q 45 D7Q H20 H20 H 0 1 N N N 44.262 17.486 5.258 0.371 4.212 -0.909 H20 D7Q 46 D7Q H21 H21 H 0 1 N N N 44.870 16.597 8.216 -1.610 4.037 0.665 H21 D7Q 47 D7Q H22 H22 H 0 1 N N N 45.235 18.220 7.538 -0.957 2.438 1.310 H22 D7Q 48 # 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 D7Q C01 C05 SING N N 1 D7Q C43 C41 SING N N 2 D7Q C43 C46 SING N N 3 D7Q C38 C36 DOUB Y N 4 D7Q C38 C40 SING Y N 5 D7Q O06 C05 DOUB N N 6 D7Q C36 C34 SING Y N 7 D7Q C05 N07 SING N N 8 D7Q C41 C46 SING N N 9 D7Q C41 C08 SING N N 10 D7Q N07 C40 SING N N 11 D7Q N07 C08 SING N N 12 D7Q C40 C31 DOUB Y N 13 D7Q C34 C32 DOUB Y N 14 D7Q C08 C10 SING N N 15 D7Q C31 C32 SING Y N 16 D7Q C31 N13 SING N N 17 D7Q C10 N13 SING N N 18 D7Q N13 C14 SING N N 19 D7Q C14 C17 SING N N 20 D7Q C18 C17 DOUB Y N 21 D7Q C18 C20 SING Y N 22 D7Q C17 C26 SING Y N 23 D7Q C20 C22 DOUB Y N 24 D7Q O30 C27 DOUB N N 25 D7Q C26 C27 SING N N 26 D7Q C26 C24 DOUB Y N 27 D7Q C27 O28 SING N N 28 D7Q C22 C24 SING Y N 29 D7Q C10 H1 SING N N 30 D7Q C10 H2 SING N N 31 D7Q C20 H3 SING N N 32 D7Q C22 H4 SING N N 33 D7Q C24 H5 SING N N 34 D7Q C01 H6 SING N N 35 D7Q C01 H7 SING N N 36 D7Q C01 H8 SING N N 37 D7Q C08 H9 SING N N 38 D7Q C14 H10 SING N N 39 D7Q C14 H11 SING N N 40 D7Q C18 H12 SING N N 41 D7Q O28 H13 SING N N 42 D7Q C32 H14 SING N N 43 D7Q C34 H15 SING N N 44 D7Q C36 H16 SING N N 45 D7Q C38 H17 SING N N 46 D7Q C41 H18 SING N N 47 D7Q C43 H19 SING N N 48 D7Q C43 H20 SING N N 49 D7Q C46 H21 SING N N 50 D7Q C46 H22 SING N N 51 # 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 D7Q InChI InChI 1.03 "InChI=1S/C21H22N2O3/c1-14(24)23-19-9-5-4-8-18(19)22(13-20(23)15-10-11-15)12-16-6-2-3-7-17(16)21(25)26/h2-9,15,20H,10-13H2,1H3,(H,25,26)/t20-/m1/s1" D7Q InChIKey InChI 1.03 PPKDQAUERJXIAY-HXUWFJFHSA-N D7Q SMILES_CANONICAL CACTVS 3.385 "CC(=O)N1[C@H](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4" D7Q SMILES CACTVS 3.385 "CC(=O)N1[CH](CN(Cc2ccccc2C(O)=O)c3ccccc13)C4CC4" D7Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1c2ccccc2N(C[C@@H]1C3CC3)Cc4ccccc4C(=O)O" D7Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1c2ccccc2N(CC1C3CC3)Cc4ccccc4C(=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 D7Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(3~{S})-3-cyclopropyl-4-ethanoyl-2,3-dihydroquinoxalin-1-yl]methyl]benzoic 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 D7Q "Create component" 2018-01-08 EBI D7Q "Initial release" 2019-01-30 RCSB #