data_FXI # _chem_comp.id FXI _chem_comp.name "1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 Cl F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-08-03 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 558.064 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXI _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 2Q1J _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 FXI N1 N1 N 0 1 N N N 6.720 6.152 20.902 -0.091 1.423 -0.295 N1 FXI 1 FXI C1 C1 C 0 1 N N N 5.889 7.128 20.508 -0.629 2.165 -1.284 C1 FXI 2 FXI O1 O1 O 0 1 N N N 5.442 7.233 19.368 0.031 2.440 -2.263 O1 FXI 3 FXI C2 C2 C 0 1 Y N N 9.202 8.013 24.943 -4.384 -1.291 0.313 C2 FXI 4 FXI C3 C3 C 0 1 Y N N 10.289 8.668 24.272 -4.591 -2.083 1.435 C3 FXI 5 FXI C4 C4 C 0 1 Y N N 11.604 8.584 24.764 -4.881 -3.425 1.286 C4 FXI 6 FXI C5 C5 C 0 1 Y N N 11.859 7.849 25.930 -4.965 -3.981 0.021 C5 FXI 7 FXI C6 C6 C 0 1 Y N N 10.812 7.194 26.632 -4.759 -3.193 -1.098 C6 FXI 8 FXI C7 C7 C 0 1 Y N N 9.486 7.280 26.130 -4.468 -1.850 -0.955 C7 FXI 9 FXI C8 C8 C 0 1 N N N 4.675 9.298 24.791 -4.721 3.224 0.811 C8 FXI 10 FXI C9 C9 C 0 1 N N N 4.405 9.203 21.365 -2.733 3.138 -2.452 C9 FXI 11 FXI C10 C10 C 0 1 N N N 5.486 8.161 21.556 -2.050 2.652 -1.172 C10 FXI 12 FXI N2 N2 N 0 1 N N N 6.011 8.087 22.964 -2.880 1.957 -0.184 N2 FXI 13 FXI C11 C11 C 0 1 N N N 5.042 7.963 24.100 -3.317 2.656 1.027 C11 FXI 14 FXI C12 C12 C 0 1 N N N 7.428 8.108 23.203 -3.242 0.675 -0.390 C12 FXI 15 FXI O2 O2 O 0 1 N N N 8.229 8.191 22.263 -2.800 0.064 -1.343 O2 FXI 16 FXI N3 N3 N 0 1 N N N 7.877 8.025 24.505 -4.095 0.071 0.461 N3 FXI 17 FXI CL1 CL1 CL 0 0 N N N 13.498 7.738 26.510 -5.329 -5.668 -0.162 CL1 FXI 18 FXI C13 C13 C 0 1 N N N 2.214 8.984 25.396 -6.581 4.521 1.859 C13 FXI 19 FXI C26 C26 C 0 1 N N N 3.658 9.092 25.918 -5.177 3.954 2.076 C26 FXI 20 FXI C14 C14 C 0 1 Y N N 8.067 5.437 19.024 2.100 1.506 -1.306 C14 FXI 21 FXI C15 C15 C 0 1 Y N N 7.173 5.160 20.091 1.202 0.905 -0.433 C15 FXI 22 FXI C16 C16 C 0 1 Y N N 6.768 3.820 20.294 1.586 -0.211 0.305 C16 FXI 23 FXI C17 C17 C 0 1 Y N N 7.232 2.772 19.469 2.861 -0.722 0.170 C17 FXI 24 FXI C18 C18 C 0 1 Y N N 8.124 3.055 18.406 3.763 -0.119 -0.706 C18 FXI 25 FXI C19 C19 C 0 1 Y N N 8.529 4.391 18.199 3.373 0.994 -1.448 C19 FXI 26 FXI F1 F1 F 0 1 N N N 5.923 3.529 21.295 0.711 -0.793 1.153 F1 FXI 27 FXI C20 C20 C 0 1 Y N N 9.873 1.393 17.897 5.557 -1.177 -2.079 C20 FXI 28 FXI C21 C21 C 0 1 Y N N 8.642 1.976 17.516 5.135 -0.666 -0.852 C21 FXI 29 FXI C22 C22 C 0 1 Y N N 7.999 1.497 16.323 6.005 -0.670 0.235 C22 FXI 30 FXI C25 C25 C 0 1 Y N N 8.619 0.457 15.567 7.280 -1.180 0.093 C25 FXI 31 FXI C23 C23 C 0 1 Y N N 9.853 -0.108 15.972 7.694 -1.686 -1.126 C23 FXI 32 FXI C24 C24 C 0 1 Y N N 10.479 0.365 17.141 6.832 -1.688 -2.208 C24 FXI 33 FXI S1 S1 S 0 1 N N N 6.437 2.104 15.660 5.481 -0.026 1.789 S1 FXI 34 FXI C27 C27 C 0 1 N N N 5.803 9.619 21.256 -2.304 4.146 -1.383 C27 FXI 35 FXI O4 O4 O 0 1 N N N 6.205 1.464 14.400 4.271 -0.719 2.065 O4 FXI 36 FXI O3 O3 O 0 1 N N N 6.492 3.540 15.598 6.616 -0.171 2.630 O3 FXI 37 FXI C29 C29 C 0 1 N N N 5.180 1.574 16.802 5.149 1.727 1.464 C29 FXI 38 FXI HN1 HN1 H 0 1 N N N 7.026 6.154 21.854 -0.598 1.252 0.514 HN1 FXI 39 FXI H3 H3 H 0 1 N N N 10.094 9.235 23.374 -4.525 -1.651 2.422 H3 FXI 40 FXI H4 H4 H 0 1 N N N 12.411 9.082 24.247 -5.042 -4.042 2.158 H4 FXI 41 FXI H6 H6 H 0 1 N N N 11.021 6.639 27.534 -4.825 -3.629 -2.084 H6 FXI 42 FXI H7 H7 H 0 1 N N N 8.684 6.783 26.655 -4.307 -1.236 -1.828 H7 FXI 43 FXI H81 1H8 H 0 1 N N N 5.589 9.739 25.216 -4.706 3.922 -0.026 H81 FXI 44 FXI H82 2H8 H 0 1 N N N 4.225 9.962 24.039 -5.412 2.409 0.592 H82 FXI 45 FXI H91 1H9 H 0 1 N N N 3.618 9.541 22.055 -2.154 3.106 -3.375 H91 FXI 46 FXI H92 2H9 H 0 1 N N N 3.512 9.294 20.730 -3.800 2.941 -2.559 H92 FXI 47 FXI H111 1H11 H 0 0 N N N 4.114 7.526 23.702 -2.626 3.470 1.246 H111 FXI 48 FXI H112 2H11 H 0 0 N N N 5.534 7.342 24.863 -3.332 1.958 1.864 H112 FXI 49 FXI HN3 HN3 H 0 1 N N N 7.174 7.967 25.214 -4.509 0.580 1.176 HN3 FXI 50 FXI H131 1H13 H 0 0 N N N 1.517 8.958 26.247 -6.566 5.219 1.022 H131 FXI 51 FXI H132 2H13 H 0 0 N N N 1.987 9.854 24.763 -7.272 3.707 1.640 H132 FXI 52 FXI H133 3H13 H 0 0 N N N 2.106 8.062 24.806 -6.906 5.041 2.760 H133 FXI 53 FXI H261 1H26 H 0 0 N N N 3.908 8.161 26.447 -5.192 3.255 2.912 H261 FXI 54 FXI H262 2H26 H 0 0 N N N 3.711 9.967 26.582 -4.486 4.768 2.294 H262 FXI 55 FXI H14 H14 H 0 1 N N N 8.394 6.450 18.844 1.800 2.372 -1.877 H14 FXI 56 FXI H17 H17 H 0 1 N N N 6.908 1.758 19.648 3.160 -1.587 0.743 H17 FXI 57 FXI H19 H19 H 0 1 N N N 9.208 4.617 17.390 4.070 1.462 -2.127 H19 FXI 58 FXI H20 H20 H 0 1 N N N 10.364 1.744 18.792 4.886 -1.176 -2.925 H20 FXI 59 FXI H25 H25 H 0 1 N N N 8.139 0.095 14.670 7.958 -1.180 0.934 H25 FXI 60 FXI H23 H23 H 0 1 N N N 10.310 -0.894 15.389 8.692 -2.083 -1.233 H23 FXI 61 FXI H24 H24 H 0 1 N N N 11.421 -0.057 17.459 7.160 -2.085 -3.158 H24 FXI 62 FXI H271 1H27 H 0 0 N N N 6.348 10.071 20.415 -1.443 4.776 -1.603 H271 FXI 63 FXI H272 2H27 H 0 0 N N N 6.428 10.397 21.718 -3.089 4.612 -0.787 H272 FXI 64 FXI H291 1H29 H 0 0 N N N 5.618 1.465 17.805 4.373 1.815 0.703 H291 FXI 65 FXI H292 2H29 H 0 0 N N N 4.374 2.322 16.833 4.815 2.211 2.382 H292 FXI 66 FXI H293 3H29 H 0 0 N N N 4.771 0.607 16.474 6.061 2.210 1.110 H293 FXI 67 # 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 FXI O4 S1 DOUB N N 1 FXI C25 C23 DOUB Y N 2 FXI C25 C22 SING Y N 3 FXI O3 S1 DOUB N N 4 FXI S1 C22 SING N N 5 FXI S1 C29 SING N N 6 FXI C23 C24 SING Y N 7 FXI C22 C21 DOUB Y N 8 FXI C24 C20 DOUB Y N 9 FXI C21 C20 SING Y N 10 FXI C21 C18 SING Y N 11 FXI C19 C18 DOUB Y N 12 FXI C19 C14 SING Y N 13 FXI C18 C17 SING Y N 14 FXI C14 C15 DOUB Y N 15 FXI O1 C1 DOUB N N 16 FXI C17 C16 DOUB Y N 17 FXI C15 C16 SING Y N 18 FXI C15 N1 SING N N 19 FXI C16 F1 SING N N 20 FXI C1 N1 SING N N 21 FXI C1 C10 SING N N 22 FXI C27 C9 SING N N 23 FXI C27 C10 SING N N 24 FXI C9 C10 SING N N 25 FXI C10 N2 SING N N 26 FXI O2 C12 DOUB N N 27 FXI N2 C12 SING N N 28 FXI N2 C11 SING N N 29 FXI C12 N3 SING N N 30 FXI C11 C8 SING N N 31 FXI C3 C4 DOUB Y N 32 FXI C3 C2 SING Y N 33 FXI N3 C2 SING N N 34 FXI C4 C5 SING Y N 35 FXI C8 C26 SING N N 36 FXI C2 C7 DOUB Y N 37 FXI C13 C26 SING N N 38 FXI C5 CL1 SING N N 39 FXI C5 C6 DOUB Y N 40 FXI C7 C6 SING Y N 41 FXI N1 HN1 SING N N 42 FXI C3 H3 SING N N 43 FXI C4 H4 SING N N 44 FXI C6 H6 SING N N 45 FXI C7 H7 SING N N 46 FXI C8 H81 SING N N 47 FXI C8 H82 SING N N 48 FXI C9 H91 SING N N 49 FXI C9 H92 SING N N 50 FXI C11 H111 SING N N 51 FXI C11 H112 SING N N 52 FXI N3 HN3 SING N N 53 FXI C13 H131 SING N N 54 FXI C13 H132 SING N N 55 FXI C13 H133 SING N N 56 FXI C26 H261 SING N N 57 FXI C26 H262 SING N N 58 FXI C14 H14 SING N N 59 FXI C17 H17 SING N N 60 FXI C19 H19 SING N N 61 FXI C20 H20 SING N N 62 FXI C25 H25 SING N N 63 FXI C23 H23 SING N N 64 FXI C24 H24 SING N N 65 FXI C27 H271 SING N N 66 FXI C27 H272 SING N N 67 FXI C29 H291 SING N N 68 FXI C29 H292 SING N N 69 FXI C29 H293 SING N N 70 # 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 FXI SMILES ACDLabs 10.04 "O=C(Nc2ccc(c1ccccc1S(=O)(=O)C)cc2F)C4(N(C(=O)Nc3ccc(Cl)cc3)CCCC)CC4" FXI SMILES_CANONICAL CACTVS 3.341 "CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O" FXI SMILES CACTVS 3.341 "CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O" FXI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C" FXI SMILES "OpenEye OEToolkits" 1.5.0 "CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C" FXI InChI InChI 1.03 "InChI=1S/C28H29ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-14,18H,3-4,15-17H2,1-2H3,(H,31,35)(H,32,34)" FXI InChIKey InChI 1.03 YZDZQPIVASXYKY-UHFFFAOYSA-N # 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 FXI "SYSTEMATIC NAME" ACDLabs 10.04 "1-{butyl[(4-chlorophenyl)carbamoyl]amino}-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide" FXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[butyl-[(4-chlorophenyl)carbamoyl]amino]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]cyclopropane-1-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 FXI "Create component" 2007-08-03 RCSB FXI "Modify aromatic_flag" 2011-06-04 RCSB FXI "Modify descriptor" 2011-06-04 RCSB #