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                    2008-12-05 
_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 N N 2  
ICX C5  H5   SING Y N 3  
ICX C4  C3   SING Y N 4  
ICX C4  H4   SING N N 5  
ICX C7  C3   SING Y N 6  
ICX C3  C2   DOUB N 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 N N 19 
ICX C12 H12  SING Y 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 N N 54 
ICX C1  H1   SING Y 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 InChI            InChI                1.02b InChI=1/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-/f/h25-26H 
ICX InChIKey         InChI                1.02b GJXNVOLPXGNHOU-ZXCAKDRQDF                                                                                                                                                  
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                                                                                                                           
# 
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" 
# 
