data_FD2 # _chem_comp.id FD2 _chem_comp.name "N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)ISOPIPECOLINIC ACID METHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-10-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 522.616 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FD2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1K1J _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 FD2 C65 C65 C 0 1 Y N N -3.035 5.609 20.247 1.042 0.973 -3.394 C65 FD2 1 FD2 C66 C66 C 0 1 Y N N -3.680 6.861 20.178 1.744 -0.213 -3.430 C66 FD2 2 FD2 C64 C64 C 0 1 Y N N -1.674 5.516 19.893 0.203 1.316 -4.440 C64 FD2 3 FD2 C63 C63 C 0 1 Y N N -0.965 6.651 19.476 0.060 0.470 -5.524 C63 FD2 4 FD2 C62 C62 C 0 1 Y N N -1.611 7.899 19.404 0.753 -0.722 -5.569 C62 FD2 5 FD2 C61 C61 C 0 1 Y N N -2.975 8.014 19.758 1.599 -1.073 -4.518 C61 FD2 6 FD2 C25 C25 C 0 1 N N N -3.669 9.360 19.670 2.345 -2.352 -4.559 C25 FD2 7 FD2 N43 N43 N 0 1 N N N -2.976 10.402 19.287 2.204 -3.197 -5.638 N43 FD2 8 FD2 N54 N54 N 0 1 N N N -4.951 9.466 19.969 3.135 -2.677 -3.576 N54 FD2 9 FD2 C34 C34 C 0 1 N N N -3.805 4.361 20.707 1.192 1.901 -2.216 C34 FD2 10 FD2 C31 C31 C 0 1 N N S -3.793 4.153 22.254 0.146 1.553 -1.155 C31 FD2 11 FD2 C35 C35 C 0 1 N N N -2.469 4.514 22.904 0.381 2.390 0.075 C35 FD2 12 FD2 O36 O36 O 0 1 N N N -2.417 5.659 23.345 -0.276 3.393 0.260 O36 FD2 13 FD2 N81 N81 N 0 1 N N N -1.414 3.678 23.021 1.320 2.026 0.969 N81 FD2 14 FD2 C71 C71 C 0 1 N N N -1.509 2.346 22.445 2.145 0.830 0.744 C71 FD2 15 FD2 C72 C72 C 0 1 N N N -1.024 1.316 23.492 2.044 -0.076 1.974 C72 FD2 16 FD2 C74 C74 C 0 1 N N N 0.336 3.158 24.637 1.446 1.886 3.402 C74 FD2 17 FD2 C75 C75 C 0 1 N N N -0.164 4.173 23.571 1.540 2.816 2.188 C75 FD2 18 FD2 C40 C40 C 0 1 N N N 0.375 1.708 24.055 2.422 0.721 3.224 C40 FD2 19 FD2 C48 C48 C 0 1 N N N 0.796 0.806 25.054 2.357 -0.177 4.432 C48 FD2 20 FD2 O49 O49 O 0 1 N N N 0.185 -0.187 25.437 2.040 -1.336 4.306 O49 FD2 21 FD2 O55 O55 O 0 1 N N N 1.999 1.168 25.536 2.651 0.310 5.648 O55 FD2 22 FD2 C99 C99 C 0 1 N N N 2.176 0.934 26.951 2.589 -0.555 6.812 C99 FD2 23 FD2 N29 N29 N 0 1 N N N -4.863 4.928 22.886 -1.192 1.823 -1.683 N29 FD2 24 FD2 S12 S12 S 0 1 N N N -5.778 4.256 24.193 -2.298 0.597 -1.803 S12 FD2 25 FD2 O32 O32 O 0 1 N N N -6.794 5.205 24.567 -3.522 1.216 -2.175 O32 FD2 26 FD2 O33 O33 O 0 1 N N N -6.113 2.905 23.902 -1.648 -0.439 -2.525 O33 FD2 27 FD2 C2 C2 C 0 1 Y N N -4.570 4.289 25.422 -2.558 -0.039 -0.181 C2 FD2 28 FD2 C3 C3 C 0 1 Y N N -4.284 5.526 26.017 -3.559 0.508 0.618 C3 FD2 29 FD2 C4 C4 C 0 1 Y N N -3.306 5.625 27.019 -3.786 0.039 1.876 C4 FD2 30 FD2 C9 C9 C 0 1 Y N N -2.890 3.207 26.837 -1.982 -1.568 1.565 C9 FD2 31 FD2 C10 C10 C 0 1 Y N N -2.600 4.459 27.439 -3.000 -1.011 2.379 C10 FD2 32 FD2 C1 C1 C 0 1 Y N N -3.895 3.132 25.817 -1.781 -1.061 0.269 C1 FD2 33 FD2 C5 C5 C 0 1 Y N N -1.605 4.523 28.460 -3.205 -1.522 3.671 C5 FD2 34 FD2 C6 C6 C 0 1 Y N N -0.904 3.353 28.880 -2.424 -2.541 4.124 C6 FD2 35 FD2 C7 C7 C 0 1 Y N N -1.208 2.107 28.266 -1.423 -3.088 3.324 C7 FD2 36 FD2 C8 C8 C 0 1 Y N N -2.191 2.037 27.262 -1.196 -2.619 2.067 C8 FD2 37 FD2 H661 1H66 H 0 0 N N N -4.745 6.939 20.455 2.399 -0.479 -2.613 H661 FD2 38 FD2 H641 1H64 H 0 0 N N N -1.157 4.543 19.943 -0.341 2.248 -4.409 H641 FD2 39 FD2 H631 1H63 H 0 0 N N N 0.100 6.562 19.205 -0.595 0.743 -6.338 H631 FD2 40 FD2 H621 1H62 H 0 0 N N N -1.048 8.787 19.070 0.639 -1.383 -6.416 H621 FD2 41 FD2 H431 1H43 H 0 0 N N N -2.540 10.196 18.388 2.692 -4.035 -5.665 H431 FD2 42 FD2 H432 2H43 H 0 0 N N N -3.443 11.307 19.228 1.615 -2.955 -6.370 H432 FD2 43 FD2 H541 1H54 H 0 0 N N N -5.375 10.364 19.738 3.624 -3.514 -3.603 H541 FD2 44 FD2 H341 1H34 H 0 0 N N N -3.428 3.451 20.184 1.048 2.931 -2.544 H341 FD2 45 FD2 H342 2H34 H 0 0 N N N -4.851 4.379 20.320 2.191 1.791 -1.792 H342 FD2 46 FD2 H311 1H31 H 0 0 N N N -3.955 3.061 22.413 0.229 0.497 -0.897 H311 FD2 47 FD2 H711 1H71 H 0 0 N N N -0.962 2.260 21.477 3.183 1.126 0.592 H711 FD2 48 FD2 H712 2H71 H 0 0 N N N -2.532 2.118 22.065 1.782 0.297 -0.134 H712 FD2 49 FD2 H721 1H72 H 0 0 N N N -1.026 0.280 23.081 2.725 -0.919 1.861 H721 FD2 50 FD2 H722 2H72 H 0 0 N N N -1.771 1.176 24.308 1.022 -0.444 2.072 H722 FD2 51 FD2 H741 1H74 H 0 0 N N N -0.271 3.210 25.571 0.430 1.500 3.487 H741 FD2 52 FD2 H742 2H74 H 0 0 N N N 1.323 3.458 25.060 1.702 2.440 4.305 H742 FD2 53 FD2 H751 1H75 H 0 0 N N N -0.252 5.209 23.973 2.529 3.273 2.154 H751 FD2 54 FD2 H752 2H75 H 0 0 N N N 0.599 4.380 22.785 0.778 3.592 2.263 H752 FD2 55 FD2 H401 1H40 H 0 0 N N N 1.105 1.665 23.214 3.435 1.109 3.114 H401 FD2 56 FD2 H991 1H99 H 0 0 N N N 1.966 -0.133 27.197 2.858 0.012 7.702 H991 FD2 57 FD2 H992 2H99 H 0 0 N N N 3.173 1.234 27.350 1.576 -0.944 6.922 H992 FD2 58 FD2 H993 3H99 H 0 0 N N N 1.362 1.429 27.530 3.284 -1.385 6.685 H993 FD2 59 FD2 H291 1H29 H 0 0 N N N -5.514 5.226 22.160 -1.431 2.721 -1.961 H291 FD2 60 FD2 H31 1H3 H 0 1 N N N -4.832 6.427 25.695 -4.164 1.316 0.235 H31 FD2 61 FD2 H41 1H4 H 0 1 N N N -3.094 6.608 27.472 -4.565 0.474 2.485 H41 FD2 62 FD2 H11 1H1 H 0 1 N N N -4.151 2.175 25.332 -1.012 -1.479 -0.363 H11 FD2 63 FD2 H51 1H5 H 0 1 N N N -1.374 5.493 28.932 -3.977 -1.107 4.303 H51 FD2 64 FD2 H61 1H6 H 0 1 N N N -0.136 3.411 29.670 -2.583 -2.931 5.119 H61 FD2 65 FD2 H71 1H7 H 0 1 N N N -0.678 1.189 28.571 -0.818 -3.896 3.708 H71 FD2 66 FD2 H81 1H8 H 0 1 N N N -2.415 1.058 26.805 -0.416 -3.053 1.458 H81 FD2 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 FD2 C65 C66 DOUB Y N 1 FD2 C65 C64 SING Y N 2 FD2 C65 C34 SING N N 3 FD2 C66 C61 SING Y N 4 FD2 C66 H661 SING N N 5 FD2 C64 C63 DOUB Y N 6 FD2 C64 H641 SING N N 7 FD2 C63 C62 SING Y N 8 FD2 C63 H631 SING N N 9 FD2 C62 C61 DOUB Y N 10 FD2 C62 H621 SING N N 11 FD2 C61 C25 SING N N 12 FD2 C25 N43 SING N N 13 FD2 C25 N54 DOUB N Z 14 FD2 N43 H431 SING N N 15 FD2 N43 H432 SING N N 16 FD2 N54 H541 SING N N 17 FD2 C34 C31 SING N N 18 FD2 C34 H341 SING N N 19 FD2 C34 H342 SING N N 20 FD2 C31 C35 SING N N 21 FD2 C31 N29 SING N N 22 FD2 C31 H311 SING N N 23 FD2 C35 O36 DOUB N N 24 FD2 C35 N81 SING N N 25 FD2 N81 C71 SING N N 26 FD2 N81 C75 SING N N 27 FD2 C71 C72 SING N N 28 FD2 C71 H711 SING N N 29 FD2 C71 H712 SING N N 30 FD2 C72 C40 SING N N 31 FD2 C72 H721 SING N N 32 FD2 C72 H722 SING N N 33 FD2 C74 C75 SING N N 34 FD2 C74 C40 SING N N 35 FD2 C74 H741 SING N N 36 FD2 C74 H742 SING N N 37 FD2 C75 H751 SING N N 38 FD2 C75 H752 SING N N 39 FD2 C40 C48 SING N N 40 FD2 C40 H401 SING N N 41 FD2 C48 O49 DOUB N N 42 FD2 C48 O55 SING N N 43 FD2 O55 C99 SING N N 44 FD2 C99 H991 SING N N 45 FD2 C99 H992 SING N N 46 FD2 C99 H993 SING N N 47 FD2 N29 S12 SING N N 48 FD2 N29 H291 SING N N 49 FD2 S12 O32 DOUB N N 50 FD2 S12 O33 DOUB N N 51 FD2 S12 C2 SING N N 52 FD2 C2 C3 DOUB Y N 53 FD2 C2 C1 SING Y N 54 FD2 C3 C4 SING Y N 55 FD2 C3 H31 SING N N 56 FD2 C4 C10 DOUB Y N 57 FD2 C4 H41 SING N N 58 FD2 C9 C10 SING Y N 59 FD2 C9 C1 DOUB Y N 60 FD2 C9 C8 SING Y N 61 FD2 C10 C5 SING Y N 62 FD2 C1 H11 SING N N 63 FD2 C5 C6 DOUB Y N 64 FD2 C5 H51 SING N N 65 FD2 C6 C7 SING Y N 66 FD2 C6 H61 SING N N 67 FD2 C7 C8 DOUB Y N 68 FD2 C7 H71 SING N N 69 FD2 C8 H81 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 FD2 SMILES ACDLabs 10.04 "O=C(N1CCC(C(=O)OC)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4" FD2 SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3" FD2 SMILES CACTVS 3.341 "COC(=O)[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3" FD2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)\N" FD2 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)C(=O)OC)NS(=O)(=O)c3ccc4ccccc4c3)N" FD2 InChI InChI 1.03 "InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1" FD2 InChIKey InChI 1.03 JJLGQWCKMHPBEB-DEOSSOPVSA-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 FD2 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 1-[3-carbamimidoyl-N-(naphthalen-2-ylsulfonyl)-L-phenylalanyl]piperidine-4-carboxylate" FD2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 1-[(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-4-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FD2 "Create component" 2001-10-19 RCSB FD2 "Modify descriptor" 2011-06-04 RCSB #