data_I25 # _chem_comp.id I25 _chem_comp.name "(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYLPHENYL}ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-18 _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 426.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I25 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _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 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 I25 O17 O17 O 0 1 N N N 16.545 -11.029 17.385 1.377 2.515 -2.353 O17 I25 1 I25 C15 C15 C 0 1 N N N 16.029 -12.189 17.559 1.789 1.329 -1.878 C15 I25 2 I25 O16 O16 O 0 1 N N N 16.024 -13.121 16.685 2.228 0.495 -2.633 O16 I25 3 I25 C13 C13 C 0 1 N N R 15.430 -12.495 18.892 1.702 1.037 -0.402 C13 I25 4 I25 N14 N14 N 0 1 N N N 15.036 -11.226 19.537 2.209 -0.312 -0.140 N14 I25 5 I25 C1 C1 C 0 1 Y N N 14.104 -11.253 20.569 3.574 -0.522 0.035 C1 I25 6 I25 C6 C6 C 0 1 Y N N 13.739 -10.018 21.133 4.054 -1.804 0.283 C6 I25 7 I25 C4 C4 C 0 1 Y N N 12.825 -10.004 22.167 5.404 -2.014 0.456 C4 I25 8 I25 C3 C3 C 0 1 Y N N 12.288 -11.205 22.623 6.292 -0.938 0.382 C3 I25 9 I25 C18 C18 C 0 1 N N N 11.331 -11.152 23.696 7.742 -1.161 0.567 C18 I25 10 I25 N20 N20 N 0 1 N N N 10.556 -12.210 24.008 8.193 -2.362 0.799 N20 I25 11 I25 N19 N19 N 0 1 N N N 11.160 -10.030 24.426 8.617 -0.098 0.493 N19 I25 12 I25 C5 C5 C 0 1 Y N N 12.646 -12.448 22.052 5.807 0.347 0.132 C5 I25 13 I25 C2 C2 C 0 1 Y N N 13.562 -12.470 21.010 4.457 0.551 -0.046 C2 I25 14 I25 C11 C11 C 0 1 Y N N 16.454 -13.268 19.664 0.266 1.130 0.045 C11 I25 15 I25 C8 C8 C 0 1 Y N N 16.185 -14.599 19.974 -0.596 0.074 -0.179 C8 I25 16 I25 C9 C9 C 0 1 Y N N 17.675 -12.692 20.023 -0.186 2.269 0.684 C9 I25 17 I25 C10 C10 C 0 1 Y N N 18.620 -13.448 20.729 -1.503 2.358 1.096 C10 I25 18 I25 C21 C21 C 0 1 N N N 19.939 -12.855 21.122 -1.993 3.601 1.792 C21 I25 19 I25 C22 C22 C 0 1 N N N 20.847 -12.780 19.886 -2.518 4.594 0.753 C22 I25 20 I25 C12 C12 C 0 1 Y N N 18.363 -14.781 21.054 -2.371 1.307 0.869 C12 I25 21 I25 C7 C7 C 0 1 Y N N 17.143 -15.335 20.678 -1.918 0.160 0.233 C7 I25 22 I25 O23 O23 O 0 1 N N N 16.869 -16.644 20.990 -2.769 -0.877 0.013 O23 I25 23 I25 C24 C24 C 0 1 N N N 16.859 -17.508 19.845 -4.115 -0.719 0.464 C24 I25 24 I25 C25 C25 C 0 1 N N N 16.314 -18.930 20.098 -4.916 -1.979 0.131 C25 I25 25 I25 C26 C26 C 0 1 N N N 15.716 -19.087 21.504 -4.908 -2.203 -1.383 C26 I25 26 I25 C27 C27 C 0 1 N N N 15.194 -19.195 19.088 -4.283 -3.184 0.828 C27 I25 27 I25 C28 C28 C 0 1 N N N 17.400 -19.995 19.857 -6.358 -1.809 0.613 C28 I25 28 I25 N29 N29 N 0 1 N N N 18.687 -19.732 20.542 -6.980 -0.679 -0.090 N29 I25 29 I25 C31 C31 C 0 1 N N N 19.806 -19.718 19.571 -7.555 -1.109 -1.372 C31 I25 30 I25 C30 C30 C 0 1 N N N 18.946 -20.744 21.584 -7.995 -0.030 0.751 C30 I25 31 I25 H17 H17 H 0 1 N N N 16.918 -10.975 16.513 1.452 2.655 -3.306 H17 I25 32 I25 H13 H13 H 0 1 N N N 14.518 -13.106 18.826 2.301 1.763 0.148 H13 I25 33 I25 H14 H14 H 0 1 N N N 15.872 -10.834 19.922 1.593 -1.060 -0.088 H14 I25 34 I25 H6 H6 H 0 1 N N N 14.166 -9.097 20.764 3.367 -2.635 0.341 H6 I25 35 I25 H2 H2 H 0 1 N N N 13.851 -13.403 20.549 4.082 1.544 -0.243 H2 I25 36 I25 H4 H4 H 0 1 N N N 12.529 -9.069 22.619 5.776 -3.009 0.649 H4 I25 37 I25 H5 H5 H 0 1 N N N 12.213 -13.366 22.421 6.492 1.181 0.075 H5 I25 38 I25 H20 H20 H 0 1 N N N 9.964 -11.970 24.777 9.144 -2.507 0.920 H20 I25 39 I25 H191 1H19 H 0 0 N N N 11.784 -9.322 24.095 8.281 0.795 0.320 H191 I25 40 I25 H192 2H19 H 0 0 N N N 10.511 -9.923 25.179 9.568 -0.244 0.614 H192 I25 41 I25 H8 H8 H 0 1 N N N 15.252 -15.055 19.676 -0.242 -0.818 -0.675 H8 I25 42 I25 H9 H9 H 0 1 N N N 17.890 -11.667 19.757 0.491 3.092 0.863 H9 I25 43 I25 H211 1H21 H 0 0 N N N 19.783 -11.844 21.526 -2.795 3.340 2.482 H211 I25 44 I25 H212 2H21 H 0 0 N N N 20.412 -13.484 21.891 -1.171 4.056 2.345 H212 I25 45 I25 H12 H12 H 0 1 N N N 19.095 -15.370 21.586 -3.400 1.377 1.191 H12 I25 46 I25 H221 1H22 H 0 0 N N N 20.228 -12.762 18.977 -1.717 4.856 0.062 H221 I25 47 I25 H222 2H22 H 0 0 N N N 21.456 -11.865 19.933 -3.340 4.140 0.200 H222 I25 48 I25 H223 3H22 H 0 0 N N N 21.507 -13.659 19.863 -2.872 5.494 1.256 H223 I25 49 I25 H241 1H24 H 0 0 N N N 16.222 -17.039 19.080 -4.121 -0.559 1.542 H241 I25 50 I25 H242 2H24 H 0 0 N N N 17.909 -17.630 19.542 -4.566 0.140 -0.034 H242 I25 51 I25 H261 1H26 H 0 0 N N N 16.527 -19.125 22.246 -3.900 -2.462 -1.706 H261 I25 52 I25 H262 2H26 H 0 0 N N N 15.060 -18.231 21.721 -5.590 -3.016 -1.633 H262 I25 53 I25 H263 3H26 H 0 0 N N N 15.132 -20.018 21.552 -5.229 -1.292 -1.887 H263 I25 54 I25 H271 1H27 H 0 0 N N N 14.231 -19.259 19.616 -4.366 -3.064 1.909 H271 I25 55 I25 H272 2H27 H 0 0 N N N 15.158 -18.374 18.357 -4.801 -4.094 0.523 H272 I25 56 I25 H273 3H27 H 0 0 N N N 15.389 -20.143 18.565 -3.232 -3.254 0.551 H273 I25 57 I25 H281 1H28 H 0 0 N N N 17.014 -20.957 20.225 -6.920 -2.720 0.406 H281 I25 58 I25 H282 2H28 H 0 0 N N N 17.612 -19.989 18.778 -6.362 -1.616 1.686 H282 I25 59 I25 H311 1H31 H 0 0 N N N 19.404 -19.715 18.547 -8.390 -1.785 -1.187 H311 I25 60 I25 H312 2H31 H 0 0 N N N 20.416 -18.816 19.728 -7.908 -0.237 -1.922 H312 I25 61 I25 H313 3H31 H 0 0 N N N 20.429 -20.613 19.717 -6.793 -1.624 -1.957 H313 I25 62 I25 H301 1H30 H 0 0 N N N 19.010 -21.740 21.121 -7.528 0.340 1.663 H301 I25 63 I25 H302 2H30 H 0 0 N N N 19.895 -20.514 22.091 -8.439 0.803 0.206 H302 I25 64 I25 H303 3H30 H 0 0 N N N 18.126 -20.733 22.317 -8.770 -0.752 1.007 H303 I25 65 # 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 I25 O17 C15 SING N N 1 I25 O17 H17 SING N N 2 I25 C15 O16 DOUB N N 3 I25 C15 C13 SING N N 4 I25 C13 N14 SING N N 5 I25 C13 C11 SING N N 6 I25 C13 H13 SING N N 7 I25 N14 C1 SING N N 8 I25 N14 H14 SING N N 9 I25 C1 C6 SING Y N 10 I25 C1 C2 DOUB Y N 11 I25 C6 C4 DOUB Y N 12 I25 C6 H6 SING N N 13 I25 C4 C3 SING Y N 14 I25 C4 H4 SING N N 15 I25 C3 C18 SING N N 16 I25 C3 C5 DOUB Y N 17 I25 C18 N20 DOUB N N 18 I25 C18 N19 SING N N 19 I25 N20 H20 SING N N 20 I25 N19 H191 SING N N 21 I25 N19 H192 SING N N 22 I25 C5 C2 SING Y N 23 I25 C5 H5 SING N N 24 I25 C2 H2 SING N N 25 I25 C11 C8 SING Y N 26 I25 C11 C9 DOUB Y N 27 I25 C8 C7 DOUB Y N 28 I25 C8 H8 SING N N 29 I25 C9 C10 SING Y N 30 I25 C9 H9 SING N N 31 I25 C10 C21 SING N N 32 I25 C10 C12 DOUB Y N 33 I25 C21 C22 SING N N 34 I25 C21 H211 SING N N 35 I25 C21 H212 SING N N 36 I25 C22 H221 SING N N 37 I25 C22 H222 SING N N 38 I25 C22 H223 SING N N 39 I25 C12 C7 SING Y N 40 I25 C12 H12 SING N N 41 I25 C7 O23 SING N N 42 I25 O23 C24 SING N N 43 I25 C24 C25 SING N N 44 I25 C24 H241 SING N N 45 I25 C24 H242 SING N N 46 I25 C25 C26 SING N N 47 I25 C25 C27 SING N N 48 I25 C25 C28 SING N N 49 I25 C26 H261 SING N N 50 I25 C26 H262 SING N N 51 I25 C26 H263 SING N N 52 I25 C27 H271 SING N N 53 I25 C27 H272 SING N N 54 I25 C27 H273 SING N N 55 I25 C28 N29 SING N N 56 I25 C28 H281 SING N N 57 I25 C28 H282 SING N N 58 I25 N29 C31 SING N N 59 I25 N29 C30 SING N N 60 I25 C31 H311 SING N N 61 I25 C31 H312 SING N N 62 I25 C31 H313 SING N N 63 I25 C30 H301 SING N N 64 I25 C30 H302 SING N N 65 I25 C30 H303 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 I25 SMILES ACDLabs 10.04 "O=C(O)C(c1cc(OCC(C)(C)CN(C)C)cc(c1)CC)Nc2ccc(C(=[N@H])N)cc2" I25 SMILES_CANONICAL CACTVS 3.341 "CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O" I25 SMILES CACTVS 3.341 "CCc1cc(OCC(C)(C)CN(C)C)cc(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O" I25 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)\N" I25 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2)OCC(C)(C)CN(C)C)CC)C(=O)O)N" I25 InChI InChI 1.03 "InChI=1S/C24H34N4O3/c1-6-16-11-18(13-20(12-16)31-15-24(2,3)14-28(4)5)21(23(29)30)27-19-9-7-17(8-10-19)22(25)26/h7-13,21,27H,6,14-15H2,1-5H3,(H3,25,26)(H,29,30)/t21-/m1/s1" I25 InChIKey InChI 1.03 VVVFEPKRHINSIE-OAQYLSRUSA-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 I25 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}ethanoic acid" I25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-phenyl]ethanoic 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 I25 "Create component" 2007-06-18 RCSB I25 "Modify descriptor" 2011-06-04 RCSB #