data_I26 # _chem_comp.id I26 _chem_comp.name "(2R)-[(4-CARBAMIMIDOYLPHENYL)AMINO]{3-[3-(DIMETHYLAMINO)-2,2-DIMETHYLPROPOXY]-5-ETHYL-2-FLUOROPHENYL}ETHANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H33 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-20 _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 444.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I26 _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 I26 O17 O17 O 0 1 N N N 15.029 -12.045 17.464 -2.841 0.030 -2.840 O17 I26 1 I26 C15 C15 C 0 1 N N N 15.590 -12.916 18.183 -1.938 -0.517 -2.251 C15 I26 2 I26 O16 O16 O 0 1 N N N 15.927 -14.082 17.797 -1.185 -1.433 -2.880 O16 I26 3 I26 C13 C13 C 0 1 N N R 15.918 -12.587 19.606 -1.654 -0.166 -0.814 C13 I26 4 I26 N14 N14 N 0 1 N N N 15.507 -11.282 20.157 -2.603 0.856 -0.364 N14 I26 5 I26 C1 C1 C 0 1 Y N N 14.380 -11.249 20.983 -3.866 0.482 0.089 C1 I26 6 I26 C6 C6 C 0 1 Y N N 13.598 -12.402 21.203 -4.766 1.453 0.516 C6 I26 7 I26 C4 C4 C 0 1 Y N N 12.489 -12.330 22.039 -6.015 1.086 0.964 C4 I26 8 I26 C3 C3 C 0 1 Y N N 12.156 -11.097 22.614 -6.378 -0.262 0.990 C3 I26 9 I26 C18 C18 C 0 1 N N N 11.038 -11.015 23.531 -7.719 -0.659 1.470 C18 I26 10 I26 N20 N20 N 0 1 N N N 10.780 -9.881 24.237 -8.076 -1.990 1.495 N20 I26 11 I26 N19 N19 N 0 1 N N N 10.283 -12.100 23.838 -8.564 0.250 1.870 N19 I26 12 I26 C5 C5 C 0 1 Y N N 12.948 -9.955 22.397 -5.473 -1.235 0.561 C5 I26 13 I26 C2 C2 C 0 1 Y N N 14.047 -10.010 21.566 -4.227 -0.862 0.108 C2 I26 14 I26 C11 C11 C 0 1 Y N N 17.412 -12.704 19.894 -0.249 0.367 -0.695 C11 I26 15 I26 C8 C8 C 0 1 Y N N 17.903 -13.018 21.174 0.806 -0.505 -0.499 C8 I26 16 I26 C9 C9 C 0 1 Y N N 18.385 -12.501 18.896 -0.016 1.727 -0.788 C9 I26 17 I26 C10 C10 C 0 1 Y N N 19.772 -12.628 19.202 1.272 2.218 -0.680 C10 I26 18 I26 C21 C21 C 0 1 N N N 20.846 -12.413 18.191 1.522 3.701 -0.783 C21 I26 19 I26 C22 C22 C 0 1 N N N 20.401 -12.452 16.729 1.439 4.330 0.609 C22 I26 20 I26 C12 C12 C 0 1 Y N N 20.223 -12.957 20.490 2.330 1.352 -0.478 C12 I26 21 I26 C7 C7 C 0 1 Y N N 19.271 -13.163 21.467 2.101 -0.012 -0.390 C7 I26 22 I26 O23 O23 O 0 1 N N N 19.633 -13.480 22.767 3.141 -0.867 -0.197 O23 I26 23 I26 C24 C24 C 0 1 N N N 20.939 -14.018 22.990 4.444 -0.289 -0.094 C24 I26 24 I26 C25 C25 C 0 1 N N N 21.036 -14.440 24.471 5.477 -1.398 0.119 C25 I26 25 I26 C26 C26 C 0 1 N N N 20.806 -13.259 25.424 5.152 -2.157 1.407 C26 I26 26 I26 C27 C27 C 0 1 N N N 22.451 -14.958 24.720 5.440 -2.364 -1.066 C27 I26 27 I26 C28 C28 C 0 1 N N N 19.968 -15.474 24.892 6.872 -0.780 0.229 C28 I26 28 I26 N29 N29 N 0 1 N N N 19.440 -16.409 23.888 6.906 0.153 1.364 N29 I26 29 I26 C31 C31 C 0 1 N N N 19.427 -17.759 24.492 7.241 -0.547 2.611 C31 I26 30 I26 C30 C30 C 0 1 N N N 18.047 -16.067 23.509 7.844 1.255 1.111 C30 I26 31 I26 F20 F20 F 0 1 N N N 17.066 -13.235 22.216 0.579 -1.834 -0.413 F20 I26 32 I26 H16 H16 H 0 1 N N N 15.691 -14.194 16.884 -1.403 -1.622 -3.803 H16 I26 33 I26 H13 H13 H 0 1 N N N 15.298 -13.345 20.106 -1.758 -1.056 -0.194 H13 I26 34 I26 H14 H14 H 0 1 N N N 16.274 -10.944 20.702 -2.352 1.793 -0.382 H14 I26 35 I26 H6 H6 H 0 1 N N N 13.859 -13.335 20.725 -4.485 2.496 0.496 H6 I26 36 I26 H2 H2 H 0 1 N N N 14.637 -9.127 21.367 -3.528 -1.613 -0.228 H2 I26 37 I26 H4 H4 H 0 1 N N N 11.895 -13.209 22.241 -6.714 1.840 1.296 H4 I26 38 I26 H5 H5 H 0 1 N N N 12.693 -9.026 22.886 -5.751 -2.278 0.580 H5 I26 39 I26 H19 H19 H 0 1 N N N 9.569 -11.829 24.484 -9.443 -0.011 2.185 H19 I26 40 I26 H201 1H20 H 0 0 N N N 11.425 -9.169 23.961 -7.447 -2.667 1.198 H201 I26 41 I26 H202 2H20 H 0 0 N N N 10.060 -9.777 24.923 -8.955 -2.251 1.811 H202 I26 42 I26 H9 H9 H 0 1 N N N 18.078 -12.247 17.892 -0.840 2.406 -0.946 H9 I26 43 I26 H211 1H21 H 0 0 N N N 21.279 -11.419 18.377 2.514 3.874 -1.201 H211 I26 44 I26 H212 2H21 H 0 0 N N N 21.550 -13.249 18.315 0.771 4.152 -1.431 H212 I26 45 I26 H12 H12 H 0 1 N N N 21.277 -13.046 20.708 3.335 1.738 -0.394 H12 I26 46 I26 H221 1H22 H 0 0 N N N 19.302 -12.461 16.680 1.620 5.402 0.535 H221 I26 47 I26 H222 2H22 H 0 0 N N N 20.784 -11.563 16.206 0.447 4.157 1.027 H222 I26 48 I26 H223 3H22 H 0 0 N N N 20.797 -13.359 16.250 2.190 3.878 1.258 H223 I26 49 I26 H241 1H24 H 0 0 N N N 21.102 -14.890 22.340 4.675 0.252 -1.012 H241 I26 50 I26 H242 2H24 H 0 0 N N N 21.706 -13.265 22.758 4.470 0.399 0.750 H242 I26 51 I26 H261 1H26 H 0 0 N N N 20.751 -13.628 26.459 4.248 -2.748 1.262 H261 I26 52 I26 H262 2H26 H 0 0 N N N 21.639 -12.547 25.333 5.982 -2.818 1.658 H262 I26 53 I26 H263 3H26 H 0 0 N N N 19.863 -12.756 25.164 4.995 -1.446 2.218 H263 I26 54 I26 H271 1H27 H 0 0 N N N 22.971 -15.083 23.759 5.584 -1.809 -1.993 H271 I26 55 I26 H272 2H27 H 0 0 N N N 23.001 -14.237 25.343 6.234 -3.103 -0.958 H272 I26 56 I26 H273 3H27 H 0 0 N N N 22.401 -15.927 25.237 4.474 -2.870 -1.092 H273 I26 57 I26 H281 1H28 H 0 0 N N N 20.427 -16.091 25.678 7.608 -1.569 0.385 H281 I26 58 I26 H282 2H28 H 0 0 N N N 19.098 -14.862 25.171 7.105 -0.242 -0.690 H282 I26 59 I26 H311 1H31 H 0 0 N N N 19.424 -18.518 23.695 8.264 -0.919 2.555 H311 I26 60 I26 H312 2H31 H 0 0 N N N 20.322 -17.889 25.118 7.150 0.142 3.450 H312 I26 61 I26 H313 3H31 H 0 0 N N N 18.525 -17.874 25.112 6.557 -1.384 2.753 H313 I26 62 I26 H301 1H30 H 0 0 N N N 17.430 -15.982 24.416 7.532 1.800 0.220 H301 I26 63 I26 H302 2H30 H 0 0 N N N 18.039 -15.109 22.969 7.850 1.931 1.967 H302 I26 64 I26 H303 3H30 H 0 0 N N N 17.639 -16.857 22.861 8.845 0.853 0.959 H303 I26 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 I26 O17 C15 DOUB N N 1 I26 C15 C13 SING N N 2 I26 C15 O16 SING N N 3 I26 O16 H16 SING N N 4 I26 C13 H13 SING N N 5 I26 C13 N14 SING N N 6 I26 C13 C11 SING N N 7 I26 N14 C1 SING N N 8 I26 N14 H14 SING N N 9 I26 C1 C6 SING Y N 10 I26 C1 C2 DOUB Y N 11 I26 C6 C4 DOUB Y N 12 I26 C6 H6 SING N N 13 I26 C4 C3 SING Y N 14 I26 C4 H4 SING N N 15 I26 C3 C18 SING N N 16 I26 C3 C5 DOUB Y N 17 I26 C18 N19 DOUB N N 18 I26 C18 N20 SING N N 19 I26 N20 H201 SING N N 20 I26 N20 H202 SING N N 21 I26 N19 H19 SING N N 22 I26 C5 C2 SING Y N 23 I26 C5 H5 SING N N 24 I26 C2 H2 SING N N 25 I26 C11 C8 SING Y N 26 I26 C11 C9 DOUB Y N 27 I26 C8 C7 DOUB Y N 28 I26 C8 F20 SING N N 29 I26 C9 C10 SING Y N 30 I26 C9 H9 SING N N 31 I26 C10 C21 SING N N 32 I26 C10 C12 DOUB Y N 33 I26 C21 C22 SING N N 34 I26 C21 H211 SING N N 35 I26 C21 H212 SING N N 36 I26 C22 H221 SING N N 37 I26 C22 H222 SING N N 38 I26 C22 H223 SING N N 39 I26 C12 C7 SING Y N 40 I26 C12 H12 SING N N 41 I26 C7 O23 SING N N 42 I26 O23 C24 SING N N 43 I26 C24 C25 SING N N 44 I26 C24 H241 SING N N 45 I26 C24 H242 SING N N 46 I26 C25 C26 SING N N 47 I26 C25 C27 SING N N 48 I26 C25 C28 SING N N 49 I26 C26 H261 SING N N 50 I26 C26 H262 SING N N 51 I26 C26 H263 SING N N 52 I26 C27 H271 SING N N 53 I26 C27 H272 SING N N 54 I26 C27 H273 SING N N 55 I26 C28 N29 SING N N 56 I26 C28 H281 SING N N 57 I26 C28 H282 SING N N 58 I26 N29 C31 SING N N 59 I26 N29 C30 SING N N 60 I26 C31 H311 SING N N 61 I26 C31 H312 SING N N 62 I26 C31 H313 SING N N 63 I26 C30 H301 SING N N 64 I26 C30 H302 SING N N 65 I26 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 I26 SMILES ACDLabs 10.04 "O=C(O)C(c1cc(cc(OCC(C)(C)CN(C)C)c1F)CC)Nc2ccc(C(=[N@H])N)cc2" I26 SMILES_CANONICAL CACTVS 3.341 "CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)C(O)=O" I26 SMILES CACTVS 3.341 "CCc1cc(OCC(C)(C)CN(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)C(O)=O" I26 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1ccc(cc1)N[C@H](c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)\N" I26 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OCC(C)(C)CN(C)C)CC)C(=O)O)N" I26 InChI InChI 1.03 "InChI=1S/C24H33FN4O3/c1-6-15-11-18(20(25)19(12-15)32-14-24(2,3)13-29(4)5)21(23(30)31)28-17-9-7-16(8-10-17)22(26)27/h7-12,21,28H,6,13-14H2,1-5H3,(H3,26,27)(H,30,31)/t21-/m1/s1" I26 InChIKey InChI 1.03 ZLPZGXNFKLAJEI-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 I26 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-[(4-carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-2-fluorophenyl}ethanoic acid" I26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-[(4-carbamimidoylphenyl)amino]-2-[3-(3-dimethylamino-2,2-dimethyl-propoxy)-5-ethyl-2-fluoro-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 I26 "Create component" 2007-06-20 RCSB I26 "Modify descriptor" 2011-06-04 RCSB #