data_24X # _chem_comp.id 24X _chem_comp.name ;2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-26 _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 471.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 24X _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 24X N1 N1 N 0 1 Y N N 29.973 6.842 11.909 8.402 -2.551 4.482 N1 24X 1 24X C2 C2 C 0 1 Y N N 29.864 6.552 13.278 7.631 -3.379 5.222 C2 24X 2 24X C3 C3 C 0 1 Y N N 29.105 7.433 14.112 6.419 -3.012 5.787 C3 24X 3 24X C4 C4 C 0 1 Y N N 28.433 8.570 13.578 5.970 -1.713 5.577 C4 24X 4 24X C5 C5 C 0 1 Y N N 28.551 8.840 12.192 6.736 -0.832 4.821 C5 24X 5 24X C6 C6 C 0 1 Y N N 29.350 8.000 11.382 7.949 -1.277 4.285 C6 24X 6 24X C7 C7 C 0 1 N N N 30.184 7.528 9.083 8.309 0.974 3.271 C7 24X 7 24X N2 N2 N 0 1 N N N 29.449 8.334 10.053 8.702 -0.386 3.533 N2 24X 8 24X C8 C8 C 0 1 Y N N 29.995 6.822 6.206 8.066 0.963 0.357 C8 24X 9 24X C17 C17 C 0 1 Y N N 30.694 5.734 5.631 6.875 1.647 0.112 C17 24X 10 24X C21 C21 C 0 1 Y N N 29.990 4.609 5.196 5.809 0.992 -0.505 C21 24X 11 24X C23 C23 C 0 1 Y N N 28.607 4.521 5.315 5.958 -0.332 -0.863 C23 24X 12 24X C26 C26 C 0 1 Y N N 27.880 5.592 5.885 7.125 -1.030 -0.633 C26 24X 13 24X C29 C29 C 0 1 Y N N 28.583 6.746 6.327 8.191 -0.375 -0.016 C29 24X 14 24X C9 C9 C 0 1 N N N 27.795 7.859 6.890 9.419 -1.126 0.222 C9 24X 15 24X O2 O2 O 0 1 N N N 27.032 7.675 7.846 10.553 -0.645 0.249 O2 24X 16 24X O1 O1 O 0 1 N N N 27.934 8.960 6.335 9.184 -2.451 0.419 O1 24X 17 24X C10 C10 C 0 1 N N N 27.987 3.274 4.814 4.822 -1.028 -1.520 C10 24X 18 24X N3 N3 N 0 1 N N N 26.620 3.407 4.284 3.589 -0.526 -1.208 N3 24X 19 24X O4 O4 O 0 1 N N N 28.656 2.033 4.871 5.049 -1.984 -2.256 O4 24X 20 24X C11 C11 C 0 1 N N N 25.946 2.106 4.426 2.355 -1.127 -1.761 C11 24X 21 24X C18 C18 C 0 1 N N N 24.491 2.362 4.825 1.806 -2.236 -0.856 C18 24X 22 24X C12 C12 C 0 1 N N N 24.410 3.090 6.173 1.481 -1.730 0.551 C12 24X 23 24X C13 C13 C 0 1 N N N 23.788 3.151 3.688 0.591 -2.931 -1.471 C13 24X 24 24X C14 C14 C 0 1 N N N 28.989 7.163 15.556 5.643 -3.957 6.571 C14 24X 25 24X N4 N4 N 0 1 N N N 28.463 8.122 16.389 4.420 -3.668 7.169 N4 24X 26 24X N5 N5 N 0 1 N N N 29.430 5.965 16.067 6.126 -5.172 6.731 N5 24X 27 24X C15 C15 C 0 1 Y N N 32.263 9.776 6.035 11.144 3.028 0.801 C15 24X 28 24X C19 C19 C 0 1 Y N N 32.332 10.188 7.382 11.273 3.042 2.189 C19 24X 29 24X C22 C22 C 0 1 Y N N 31.662 9.452 8.378 10.344 2.370 2.983 C22 24X 30 24X C24 C24 C 0 1 Y N N 30.892 8.320 7.993 9.286 1.683 2.388 C24 24X 31 24X C27 C27 C 0 1 Y N N 30.781 7.947 6.628 9.157 1.670 1.000 C27 24X 32 24X C30 C30 C 0 1 Y N N 31.491 8.672 5.645 10.085 2.341 0.206 C30 24X 33 24X C16 C16 C 0 1 N N N 32.666 12.251 8.887 12.951 3.385 3.945 C16 24X 34 24X C20 C20 C 0 1 N N N 33.186 11.411 7.704 12.377 3.758 2.809 C20 24X 35 24X HN41 1HN4 H 0 0 N N N 28.382 7.943 17.370 3.914 -4.365 7.706 HN41 24X 36 24X HN42 2HN4 H 0 0 N N N 28.161 8.999 16.014 3.992 -2.752 7.104 HN42 24X 37 24X HN5 HN5 H 0 1 N N N 29.352 5.780 17.047 5.480 -5.728 7.302 HN5 24X 38 24X H2 H2 H 0 1 N N N 30.309 5.744 13.664 8.033 -4.379 5.351 H2 24X 39 24X H5 H5 H 0 1 N N N 28.072 9.620 11.789 6.393 0.184 4.653 H5 24X 40 24X H4 H4 H 0 1 N N N 27.889 9.165 14.169 5.026 -1.377 5.999 H4 24X 41 24X HN2 HN2 H 0 1 N N N 28.997 9.168 9.736 9.581 -0.717 3.146 HN2 24X 42 24X H71 1H7 H 0 1 N N N 30.873 6.998 9.578 8.212 1.484 4.238 H71 24X 43 24X H72 2H7 H 0 1 N N N 29.537 6.905 8.643 7.309 0.948 2.820 H72 24X 44 24X H22 H22 H 0 1 N N N 31.726 9.721 9.339 10.441 2.378 4.067 H22 24X 45 24X H20 H20 H 0 1 N N N 34.012 11.647 7.192 12.755 4.622 2.287 H20 24X 46 24X H161 1H16 H 0 0 N N N 33.160 13.072 9.172 13.779 3.973 4.330 H161 24X 47 24X H162 2H16 H 0 0 N N N 31.835 11.975 9.369 12.661 2.517 4.524 H162 24X 48 24X H15 H15 H 0 1 N N N 32.776 10.283 5.342 11.860 3.547 0.169 H15 24X 49 24X H30 H30 H 0 1 N N N 31.444 8.401 4.683 9.999 2.340 -0.878 H30 24X 50 24X H17 H17 H 0 1 N N N 31.689 5.771 5.536 6.760 2.691 0.395 H17 24X 51 24X H21 H21 H 0 1 N N N 30.493 3.847 4.788 4.885 1.534 -0.690 H21 24X 52 24X H26 H26 H 0 1 N N N 26.886 5.538 5.976 7.221 -2.074 -0.924 H26 24X 53 24X HO1 HO1 H 0 1 N N N 27.360 9.639 6.792 10.003 -2.965 0.581 HO1 24X 54 24X HN3 HN3 H 0 1 N N N 26.219 4.237 3.895 3.446 0.216 -0.553 HN3 24X 55 24X H111 1H11 H 0 0 N N N 25.977 1.612 3.557 2.577 -1.518 -2.760 H111 24X 56 24X H112 2H11 H 0 0 N N N 26.401 1.565 5.133 1.610 -0.331 -1.875 H112 24X 57 24X H18 H18 H 0 1 N N N 24.016 1.491 4.947 2.599 -2.989 -0.756 H18 24X 58 24X H121 1H12 H 0 0 N N N 23.451 3.245 6.411 0.645 -1.024 0.548 H121 24X 59 24X H122 2H12 H 0 0 N N N 24.883 3.968 6.107 1.207 -2.565 1.205 H122 24X 60 24X H123 3H12 H 0 0 N N N 24.843 2.531 6.881 2.349 -1.231 0.995 H123 24X 61 24X H131 1H13 H 0 0 N N N 22.836 3.323 3.940 -0.265 -2.253 -1.556 H131 24X 62 24X H132 2H13 H 0 0 N N N 23.817 2.616 2.843 0.282 -3.783 -0.856 H132 24X 63 24X H133 3H13 H 0 0 N N N 24.258 4.023 3.547 0.826 -3.311 -2.471 H133 24X 64 # 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 24X N1 C2 SING Y N 1 24X N1 C6 DOUB Y N 2 24X C2 C3 DOUB Y N 3 24X C2 H2 SING N N 4 24X C3 C14 SING N N 5 24X C3 C4 SING Y N 6 24X C4 C5 DOUB Y N 7 24X C4 H4 SING N N 8 24X C5 C6 SING Y N 9 24X C5 H5 SING N N 10 24X C6 N2 SING N N 11 24X C7 N2 SING N N 12 24X C7 H71 SING N N 13 24X C7 H72 SING N N 14 24X C7 C24 SING N N 15 24X N2 HN2 SING N N 16 24X C8 C27 SING Y N 17 24X C8 C17 DOUB Y N 18 24X C8 C29 SING Y N 19 24X C17 H17 SING N N 20 24X C17 C21 SING Y N 21 24X C21 H21 SING N N 22 24X C21 C23 DOUB Y N 23 24X C23 C26 SING Y N 24 24X C23 C10 SING N N 25 24X C26 H26 SING N N 26 24X C26 C29 DOUB Y N 27 24X C29 C9 SING N N 28 24X C9 O2 DOUB N N 29 24X C9 O1 SING N N 30 24X O1 HO1 SING N N 31 24X C10 O4 DOUB N N 32 24X C10 N3 SING N N 33 24X N3 HN3 SING N N 34 24X N3 C11 SING N N 35 24X C11 H111 SING N N 36 24X C11 H112 SING N N 37 24X C11 C18 SING N N 38 24X C18 H18 SING N N 39 24X C18 C12 SING N N 40 24X C18 C13 SING N N 41 24X C12 H121 SING N N 42 24X C12 H122 SING N N 43 24X C12 H123 SING N N 44 24X C13 H131 SING N N 45 24X C13 H132 SING N N 46 24X C13 H133 SING N N 47 24X C14 N4 SING N N 48 24X C14 N5 DOUB N Z 49 24X N4 HN41 SING N N 50 24X N4 HN42 SING N N 51 24X N5 HN5 SING N N 52 24X C15 C19 SING Y N 53 24X C15 H15 SING N N 54 24X C15 C30 DOUB Y N 55 24X C19 C22 DOUB Y N 56 24X C19 C20 SING N N 57 24X C22 C24 SING Y N 58 24X C22 H22 SING N N 59 24X C24 C27 DOUB Y N 60 24X C27 C30 SING Y N 61 24X C30 H30 SING N N 62 24X C16 C20 DOUB N N 63 24X C16 H161 SING N N 64 24X C16 H162 SING N N 65 24X C20 H20 SING N N 66 # 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 24X SMILES ACDLabs 10.04 "O=C(NCC(C)C)c1ccc(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc3)C(=[N@H])N" 24X SMILES_CANONICAL CACTVS 3.341 "CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O" 24X SMILES CACTVS 3.341 "CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O" 24X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N" 24X SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)N" 24X InChI InChI 1.03 "InChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35)" 24X InChIKey InChI 1.03 HHFWQMFTPDFWLM-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 24X "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-{[(5-carbamimidoylpyridin-2-yl)amino]methyl}-4'-ethenyl-4-[(2-methylpropyl)carbamoyl]biphenyl-2-carboxylic acid ; 24X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2-[[(5-carbamimidoylpyridin-2-yl)amino]methyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)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 24X "Create component" 2007-02-26 PDBJ 24X "Modify aromatic_flag" 2011-06-04 RCSB 24X "Modify descriptor" 2011-06-04 RCSB #