data_ICX # _chem_comp.id ICX _chem_comp.name "methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 I N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-25 _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 520.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICX _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 3CWB _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 ICX C5 C5 C 0 1 Y N N 11.551 129.283 83.901 6.015 0.261 0.889 C5 ICX 1 ICX C4 C4 C 0 1 Y N N 10.520 129.131 82.972 5.048 0.779 1.730 C4 ICX 2 ICX C3 C3 C 0 1 Y N N 9.244 128.716 83.386 3.892 0.063 1.977 C3 ICX 3 ICX C7 C7 C 0 1 N N N 8.130 128.571 82.379 2.838 0.627 2.895 C7 ICX 4 ICX C8 C8 C 0 1 Y N N 7.137 129.692 82.516 1.860 1.446 2.093 C8 ICX 5 ICX C9 C9 C 0 1 Y N N 7.432 130.957 81.925 2.091 2.796 1.896 C9 ICX 6 ICX C10 C10 C 0 1 Y N N 6.531 132.058 82.022 1.199 3.552 1.163 C10 ICX 7 ICX C11 C11 C 0 1 Y N N 5.299 131.910 82.721 0.062 2.952 0.619 C11 ICX 8 ICX C12 C12 C 0 1 Y N N 4.996 130.646 83.320 -0.164 1.589 0.822 C12 ICX 9 ICX C13 C13 C 0 1 Y N N 5.908 129.556 83.214 0.738 0.844 1.552 C13 ICX 10 ICX C23 C23 C 0 1 N N N 4.311 133.030 82.857 -0.897 3.755 -0.167 C23 ICX 11 ICX O24 O24 O 0 1 N N N 3.136 132.802 83.201 -0.697 4.941 -0.342 O24 ICX 12 ICX N25 N25 N 0 1 N N N 4.771 134.299 82.602 -1.994 3.172 -0.691 N25 ICX 13 ICX C26 C26 C 0 1 N N N 3.957 135.373 82.726 -2.897 3.929 -1.431 C26 ICX 14 ICX C27 C27 C 0 1 N N N 3.947 136.433 81.953 -3.920 3.342 -2.023 C27 ICX 15 ICX C28 C28 C 0 1 N N N 4.779 136.729 80.774 -4.188 1.878 -1.788 C28 ICX 16 ICX C29 C29 C 0 1 N N N 6.049 137.415 81.081 -5.631 1.693 -1.314 C29 ICX 17 ICX C30 C30 C 0 1 N N N 7.059 137.054 80.049 -5.903 0.206 -1.075 C30 ICX 18 ICX C31 C31 C 0 1 N N N 7.792 135.826 80.439 -7.324 0.024 -0.608 C31 ICX 19 ICX O32 O32 O 0 1 N N N 7.283 134.849 81.011 -8.048 0.988 -0.479 O32 ICX 20 ICX N33 N33 N 0 1 N N N 9.097 135.931 80.086 -7.791 -1.210 -0.334 N33 ICX 21 ICX C34 C34 C 0 1 N N N 10.062 134.906 80.342 -9.172 -1.387 0.119 C34 ICX 22 ICX C35 C35 C 0 1 N N N 10.668 134.457 79.054 -9.440 -2.852 0.355 C35 ICX 23 ICX O36 O36 O 0 1 N N N 10.091 134.431 77.968 -8.566 -3.664 0.163 O36 ICX 24 ICX O37 O37 O 0 1 N N N 11.956 134.102 79.315 -10.649 -3.253 0.777 O37 ICX 25 ICX C38 C38 C 0 1 N N N 12.690 133.647 78.189 -10.836 -4.678 0.983 C38 ICX 26 ICX C2 C2 C 0 1 Y N N 9.023 128.450 84.752 3.701 -1.170 1.382 C2 ICX 27 ICX C1 C1 C 0 1 Y N N 10.065 128.602 85.708 4.668 -1.689 0.541 C1 ICX 28 ICX C6 C6 C 0 1 Y N N 11.339 129.026 85.256 5.825 -0.973 0.294 C6 ICX 29 ICX I1 I1 I 0 1 N N N 12.895 129.271 86.603 7.286 -1.754 -0.988 I1 ICX 30 ICX H5 H5 H 0 1 N N N 12.526 129.604 83.566 6.917 0.822 0.693 H5 ICX 31 ICX H4 H4 H 0 1 N N N 10.705 129.334 81.928 5.197 1.742 2.195 H4 ICX 32 ICX H7 H7 H 0 1 N N N 8.557 128.592 81.366 2.310 -0.189 3.388 H7 ICX 33 ICX H7A H7A H 0 1 N N N 7.613 127.617 82.559 3.311 1.260 3.646 H7A ICX 34 ICX H9 H9 H 0 1 N N N 8.362 131.084 81.390 2.971 3.260 2.317 H9 ICX 35 ICX H10 H10 H 0 1 N N N 6.783 133.004 81.566 1.381 4.606 1.010 H10 ICX 36 ICX H12 H12 H 0 1 N N N 4.068 130.517 83.857 -1.042 1.119 0.404 H12 ICX 37 ICX H13 H13 H 0 1 N N N 5.660 128.610 83.673 0.566 -0.211 1.706 H13 ICX 38 ICX HN25 HN25 H 0 0 N N N 5.721 134.431 82.321 -2.154 2.226 -0.552 HN25 ICX 39 ICX H26 H26 H 0 1 N N N 3.247 135.356 83.540 -2.761 4.996 -1.521 H26 ICX 40 ICX H27 H27 H 0 1 N N N 3.229 137.195 82.218 -4.565 3.911 -2.676 H27 ICX 41 ICX H28 H28 H 0 1 N N N 5.021 135.775 80.284 -4.037 1.327 -2.716 H28 ICX 42 ICX H28A H28A H 0 0 N N N 4.196 137.411 80.138 -3.504 1.501 -1.026 H28A ICX 43 ICX H29 H29 H 0 1 N N N 5.891 138.504 81.077 -5.782 2.243 -0.385 H29 ICX 44 ICX H29A H29A H 0 0 N N N 6.407 137.105 82.074 -6.314 2.069 -2.075 H29A ICX 45 ICX H30 H30 H 0 1 N N N 6.547 136.878 79.092 -5.752 -0.345 -2.003 H30 ICX 46 ICX H30A H30A H 0 0 N N N 7.779 137.880 79.954 -5.220 -0.170 -0.314 H30A ICX 47 ICX HN33 HN33 H 0 0 N N N 9.400 136.765 79.625 -7.211 -1.982 -0.437 HN33 ICX 48 ICX H34 H34 H 0 1 N N N 10.850 135.301 80.999 -9.323 -0.836 1.048 H34 ICX 49 ICX H34A H34A H 0 0 N N N 9.569 134.053 80.831 -9.856 -1.011 -0.642 H34A ICX 50 ICX H38 H38 H 0 1 N N N 12.011 133.529 77.331 -10.130 -5.032 1.735 H38 ICX 51 ICX H38A H38A H 0 0 N N N 13.471 134.380 77.940 -11.854 -4.866 1.323 H38A ICX 52 ICX H38B H38B H 0 0 N N N 13.156 132.679 78.423 -10.663 -5.207 0.045 H38B ICX 53 ICX H2 H2 H 0 1 N N N 8.046 128.125 85.078 2.797 -1.729 1.575 H2 ICX 54 ICX H1 H1 H 0 1 N N N 9.889 128.399 86.754 4.519 -2.652 0.076 H1 ICX 55 # 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 ICX C4 C5 DOUB Y N 1 ICX C5 C6 SING Y N 2 ICX C5 H5 SING N N 3 ICX C4 C3 SING Y N 4 ICX C4 H4 SING N N 5 ICX C7 C3 SING N N 6 ICX C3 C2 DOUB Y N 7 ICX C7 C8 SING N N 8 ICX C7 H7 SING N N 9 ICX C7 H7A SING N N 10 ICX C9 C8 DOUB Y N 11 ICX C8 C13 SING Y N 12 ICX C9 C10 SING Y N 13 ICX C9 H9 SING N N 14 ICX C10 C11 DOUB Y N 15 ICX C10 H10 SING N N 16 ICX C11 C23 SING N N 17 ICX C11 C12 SING Y N 18 ICX C13 C12 DOUB Y N 19 ICX C12 H12 SING N N 20 ICX C13 H13 SING N N 21 ICX N25 C23 SING N N 22 ICX C23 O24 DOUB N N 23 ICX N25 C26 SING N N 24 ICX N25 HN25 SING N N 25 ICX C27 C26 DOUB N N 26 ICX C26 H26 SING N Z 27 ICX C28 C27 SING N N 28 ICX C27 H27 SING N N 29 ICX C28 C29 SING N N 30 ICX C28 H28 SING N N 31 ICX C28 H28A SING N N 32 ICX C30 C29 SING N N 33 ICX C29 H29 SING N N 34 ICX C29 H29A SING N N 35 ICX C30 C31 SING N N 36 ICX C30 H30 SING N N 37 ICX C30 H30A SING N N 38 ICX N33 C31 SING N N 39 ICX C31 O32 DOUB N N 40 ICX N33 C34 SING N N 41 ICX N33 HN33 SING N N 42 ICX C35 C34 SING N N 43 ICX C34 H34 SING N N 44 ICX C34 H34A SING N N 45 ICX O36 C35 DOUB N N 46 ICX C35 O37 SING N N 47 ICX C38 O37 SING N N 48 ICX C38 H38 SING N N 49 ICX C38 H38A SING N N 50 ICX C38 H38B SING N N 51 ICX C2 C1 SING Y N 52 ICX C2 H2 SING N N 53 ICX C6 C1 DOUB Y N 54 ICX C1 H1 SING N N 55 ICX C6 I1 SING N N 56 # 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 ICX SMILES ACDLabs 10.04 "Ic1ccc(cc1)Cc2ccc(C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2" ICX SMILES_CANONICAL CACTVS 3.341 "COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1" ICX SMILES CACTVS 3.341 "COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc2ccc(I)cc2)cc1" ICX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(cc2)I" ICX SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2ccc(cc2)I" ICX InChI InChI 1.03 "InChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-" ICX InChIKey InChI 1.03 GJXNVOLPXGNHOU-CPSFFCFKSA-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 ICX "SYSTEMATIC NAME" ACDLabs 10.04 "methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate" ICX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 2-[[(Z)-6-[[4-[(4-iodophenyl)methyl]phenyl]carbonylamino]hex-5-enoyl]amino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ICX "Create component" 2008-04-25 RCSB ICX "Modify aromatic_flag" 2011-06-04 RCSB ICX "Modify descriptor" 2011-06-04 RCSB #