data_A2V # _chem_comp.id A2V _chem_comp.name "1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 F2 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AMF2beta _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-15 _chem_comp.pdbx_modified_date 2021-03-01 _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 408.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A2V _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 5VSQ _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 A2V C1 C1 C 0 1 Y N N -18.637 -13.335 10.748 3.010 0.056 0.518 C1 A2V 1 A2V C2 C2 C 0 1 Y N N -18.230 -12.158 11.406 4.174 0.699 0.897 C2 A2V 2 A2V C3 C3 C 0 1 Y N N -19.993 -13.609 10.567 3.046 -1.271 0.135 C3 A2V 3 A2V C4 C4 C 0 1 N N N -17.561 -14.284 10.183 1.701 0.802 0.530 C4 A2V 4 A2V C5 C5 C 0 1 Y N N -19.185 -11.276 11.911 5.377 0.013 0.892 C5 A2V 5 A2V C6 C6 C 0 1 Y N N -20.533 -11.561 11.741 5.414 -1.316 0.508 C6 A2V 6 A2V C7 C7 C 0 1 Y N N -20.931 -12.712 11.077 4.247 -1.959 0.130 C7 A2V 7 A2V C8 C8 C 0 1 N N N -18.627 -12.481 17.575 -4.580 -2.731 -0.396 C8 A2V 8 A2V C9 C9 C 0 1 N N N -18.956 -13.988 17.651 -5.162 -1.385 -0.830 C9 A2V 9 A2V C10 C10 C 0 1 Y N N -19.145 -15.995 13.027 -1.175 1.729 -0.662 C10 A2V 10 A2V C11 C11 C 0 1 Y N N -18.161 -15.892 14.006 -1.803 1.032 -1.686 C11 A2V 11 A2V C12 C12 C 0 1 Y N N -20.453 -15.584 13.309 -1.726 1.737 0.613 C12 A2V 12 A2V C13 C13 C 0 1 Y N N -20.777 -15.059 14.554 -2.899 1.052 0.862 C13 A2V 13 A2V C14 C14 C 0 1 Y N N -19.796 -14.924 15.542 -3.527 0.355 -0.162 C14 A2V 14 A2V C15 C15 C 0 1 N N N -22.217 -14.595 14.834 -3.499 1.058 2.243 C15 A2V 15 A2V C16 C16 C 0 1 Y N N -18.480 -15.359 15.258 -2.976 0.347 -1.436 C16 A2V 16 A2V C17 C17 C 0 1 N N N -21.588 -10.585 12.297 6.722 -2.063 0.503 C17 A2V 17 A2V C18 C18 C 0 1 N N N -22.110 -13.230 15.529 -5.024 1.030 2.138 C18 A2V 18 A2V C19 C19 C 0 1 N N N -21.283 -13.389 16.816 -5.452 -0.052 1.184 C19 A2V 19 A2V C20 C20 C 0 1 N N N -17.802 -12.112 18.832 -5.046 -3.823 -1.361 C20 A2V 20 A2V F1 F1 F 0 1 N N N -18.823 -10.155 12.559 6.514 0.642 1.261 F1 A2V 21 A2V F2 F2 F 0 1 N N N -22.232 -12.953 10.932 4.282 -3.257 -0.244 F2 A2V 22 A2V N1 N1 N 0 1 N N N -20.163 -14.380 16.874 -4.716 -0.339 0.094 N1 A2V 23 A2V N2 N2 N 0 1 N N N -18.900 -16.561 11.687 0.016 2.418 -0.913 N2 A2V 24 A2V O1 O1 O 0 1 N N N -16.332 -16.194 11.544 2.409 2.592 -1.318 O1 A2V 25 A2V O2 O2 O 0 1 N N N -21.607 -12.715 17.794 -6.472 -0.673 1.399 O2 A2V 26 A2V O3 O3 O 0 1 N N N -17.451 -16.857 9.605 1.147 0.602 -2.073 O3 A2V 27 A2V S S1 S 0 1 N N N -17.522 -16.013 10.765 1.436 1.583 -1.086 S A2V 28 A2V H1 H1 H 0 1 N N N -17.179 -11.939 11.519 4.145 1.736 1.196 H1 A2V 29 A2V H2 H2 H 0 1 N N N -20.310 -14.498 10.042 2.136 -1.772 -0.160 H2 A2V 30 A2V H3 H3 H 0 1 N N N -17.696 -14.313 9.092 0.887 0.105 0.734 H3 A2V 31 A2V H4 H4 H 0 1 N N N -16.582 -13.841 10.420 1.725 1.569 1.304 H4 A2V 32 A2V H5 H5 H 0 1 N N N -18.041 -12.271 16.668 -3.492 -2.678 -0.406 H5 A2V 33 A2V H6 H6 H 0 1 N N N -19.558 -11.895 17.553 -4.923 -2.967 0.612 H6 A2V 34 A2V H7 H7 H 0 1 N N N -19.121 -14.254 18.706 -4.819 -1.149 -1.838 H7 A2V 35 A2V H8 H8 H 0 1 N N N -18.095 -14.551 17.261 -6.250 -1.439 -0.820 H8 A2V 36 A2V H9 H9 H 0 1 N N N -17.154 -16.223 13.799 -1.375 1.026 -2.677 H9 A2V 37 A2V H10 H10 H 0 1 N N N -21.218 -15.676 12.552 -1.238 2.279 1.409 H10 A2V 38 A2V H11 H11 H 0 1 N N N -22.775 -14.498 13.891 -3.157 0.181 2.792 H11 A2V 39 A2V H12 H12 H 0 1 N N N -22.727 -15.316 15.490 -3.188 1.960 2.771 H12 A2V 40 A2V H13 H13 H 0 1 N N N -17.715 -15.278 16.016 -3.464 -0.196 -2.232 H13 A2V 41 A2V H14 H14 H 0 1 N N N -21.844 -10.869 13.328 6.879 -2.529 1.476 H14 A2V 42 A2V H15 H15 H 0 1 N N N -21.182 -9.563 12.288 6.698 -2.833 -0.269 H15 A2V 43 A2V H16 H16 H 0 1 N N N -22.491 -10.626 11.671 7.537 -1.369 0.298 H16 A2V 44 A2V H17 H17 H 0 1 N N N -21.615 -12.512 14.858 -5.451 0.834 3.122 H17 A2V 45 A2V H18 H18 H 0 1 N N N -23.116 -12.864 15.780 -5.380 1.994 1.776 H18 A2V 46 A2V H19 H19 H 0 1 N N N -17.552 -11.041 18.806 -6.134 -3.877 -1.351 H19 A2V 47 A2V H20 H20 H 0 1 N N N -18.392 -12.329 19.735 -4.703 -3.588 -2.369 H20 A2V 48 A2V H21 H21 H 0 1 N N N -16.875 -12.704 18.849 -4.631 -4.783 -1.052 H21 A2V 49 A2V H22 H22 H 0 1 N N N -19.713 -16.370 11.137 0.010 3.386 -0.987 H22 A2V 50 # # 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 A2V O3 S DOUB N N 1 A2V C4 C1 SING N N 2 A2V C4 S SING N N 3 A2V C3 C1 DOUB Y N 4 A2V C3 C7 SING Y N 5 A2V C1 C2 SING Y N 6 A2V S O1 DOUB N N 7 A2V S N2 SING N N 8 A2V F2 C7 SING N N 9 A2V C7 C6 DOUB Y N 10 A2V C2 C5 DOUB Y N 11 A2V N2 C10 SING N N 12 A2V C6 C5 SING Y N 13 A2V C6 C17 SING N N 14 A2V C5 F1 SING N N 15 A2V C10 C12 DOUB Y N 16 A2V C10 C11 SING Y N 17 A2V C12 C13 SING Y N 18 A2V C11 C16 DOUB Y N 19 A2V C13 C15 SING N N 20 A2V C13 C14 DOUB Y N 21 A2V C15 C18 SING N N 22 A2V C16 C14 SING Y N 23 A2V C18 C19 SING N N 24 A2V C14 N1 SING N N 25 A2V C19 N1 SING N N 26 A2V C19 O2 DOUB N N 27 A2V N1 C9 SING N N 28 A2V C8 C9 SING N N 29 A2V C8 C20 SING N N 30 A2V C2 H1 SING N N 31 A2V C3 H2 SING N N 32 A2V C4 H3 SING N N 33 A2V C4 H4 SING N N 34 A2V C8 H5 SING N N 35 A2V C8 H6 SING N N 36 A2V C9 H7 SING N N 37 A2V C9 H8 SING N N 38 A2V C11 H9 SING N N 39 A2V C12 H10 SING N N 40 A2V C15 H11 SING N N 41 A2V C15 H12 SING N N 42 A2V C16 H13 SING N N 43 A2V C17 H14 SING N N 44 A2V C17 H15 SING N N 45 A2V C17 H16 SING N N 46 A2V C18 H17 SING N N 47 A2V C18 H18 SING N N 48 A2V C20 H19 SING N N 49 A2V C20 H20 SING N N 50 A2V C20 H21 SING N N 51 A2V N2 H22 SING N N 52 # # 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 A2V SMILES ACDLabs 12.01 "c1(cc(F)c(C)c(c1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O" A2V InChI InChI 1.03 "InChI=1S/C20H22F2N2O3S/c1-3-8-24-19-6-5-16(11-15(19)4-7-20(24)25)23-28(26,27)12-14-9-17(21)13(2)18(22)10-14/h5-6,9-11,23H,3-4,7-8,12H2,1-2H3" A2V InChIKey InChI 1.03 XZSGULACVTVKML-UHFFFAOYSA-N A2V SMILES_CANONICAL CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12" A2V SMILES CACTVS 3.385 "CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3cc(F)c(C)c(F)c3)ccc12" A2V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F" A2V SMILES "OpenEye OEToolkits" 2.0.6 "CCCN1c2ccc(cc2CCC1=O)NS(=O)(=O)Cc3cc(c(c(c3)F)C)F" # # 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 A2V "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3,5-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide" A2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3,5-bis(fluoranyl)-4-methyl-phenyl]-~{N}-(2-oxidanylidene-1-propyl-3,4-dihydroquinolin-6-yl)methanesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A2V "Create component" 2017-05-15 RCSB A2V "Initial release" 2017-11-15 RCSB A2V "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A2V _pdbx_chem_comp_synonyms.name AMF2beta _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##