data_310
# 
_chem_comp.id                                    310 
_chem_comp.name                                  N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H23 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-24 
_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                        486.950 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     310 
_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        2ZDZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
310 C23  C23  C  0 1 Y N N 16.828 -10.796 19.268 4.462  1.606  -0.194 C23  310 1  
310 C22  C22  C  0 1 Y N N 15.892 -11.084 18.252 4.654  0.243  0.036  C22  310 2  
310 C21  C21  C  0 1 N N N 16.737 -5.646  16.211 0.349  3.712  -0.462 C21  310 3  
310 C20  C20  C  0 1 N N N 15.554 -7.723  17.041 1.239  1.546  -0.140 C20  310 4  
310 C24  C24  C  0 1 Y N N 18.130 -11.306 19.199 5.445  2.507  0.158  C24  310 5  
310 C26  C26  C  0 1 Y N N 17.604 -12.404 17.103 6.819  0.713  0.968  C26  310 6  
310 C27  C27  C  0 1 Y N N 16.297 -11.894 17.169 5.843  -0.200 0.622  C27  310 7  
310 C18  C18  C  0 1 Y N N 14.541 -10.523 18.371 3.605  -0.728 -0.337 C18  310 8  
310 C10  C10  C  0 1 Y N N 9.591  -7.638  16.514 -1.628 -3.599 -0.445 C10  310 9  
310 C7   C7   C  0 1 Y N N 10.201 -4.212  14.001 -5.024 -0.999 -1.028 C7   310 10 
310 C5   C5   C  0 1 Y N N 8.435  -3.238  15.350 -5.249 -1.513 1.318  C5   310 11 
310 C6   C6   C  0 1 Y N N 9.248  -4.332  15.024 -4.702 -1.791 0.070  C6   310 12 
310 C1   C1   C  0 1 N N N 8.567  0.398   13.021 -7.709 2.334  -0.658 C1   310 13 
310 C2   C2   C  0 1 N N N 9.685  -0.590  12.920 -7.359 1.475  0.530  C2   310 14 
310 C3   C3   C  0 1 Y N N 9.546  -1.894  13.638 -6.438 0.343  0.370  C3   310 15 
310 C4   C4   C  0 1 Y N N 8.584  -2.022  14.665 -6.110 -0.457 1.472  C4   310 16 
310 C11  C11  C  0 1 Y N N 10.482 -8.573  17.059 -0.281 -3.332 -0.558 C11  310 17 
310 C12  C12  C  0 1 Y N N 11.803 -8.210  17.369 0.184  -2.023 -0.415 C12  310 18 
310 C13  C13  C  0 1 Y N N 12.207 -6.877  17.126 -0.720 -0.989 -0.156 C13  310 19 
310 C14  C14  C  0 1 Y N N 11.316 -5.939  16.577 -2.066 -1.266 -0.044 C14  310 20 
310 C15  C15  C  0 1 Y N N 12.712 -9.213  17.955 1.627  -1.731 -0.535 C15  310 21 
310 C16  C16  C  0 1 Y N N 12.429 -10.055 19.021 2.547  -2.497 -1.192 C16  310 22 
310 C17  C17  C  0 1 Y N N 13.558 -10.867 19.277 3.790  -1.867 -1.065 C17  310 23 
310 O1   O1   O  0 1 N N N 10.486 -0.468  11.991 -7.837 1.719  1.617  O1   310 24 
310 C8   C8   C  0 1 Y N N 10.348 -2.999  13.312 -5.884 0.059  -0.884 C8   310 25 
310 O2   O2   O  0 1 N N N 9.016  -5.494  15.740 -3.851 -2.837 -0.077 O2   310 26 
310 C9   C9   C  0 1 Y N N 10.000 -6.321  16.266 -2.524 -2.569 -0.188 C9   310 27 
310 N1   N1   N  0 1 Y N N 14.018 -9.513  17.570 2.276  -0.644 -0.007 N1   310 28 
310 C19  C19  C  0 1 N N N 14.753 -8.870  16.490 1.654  0.426  0.778  C19  310 29 
310 O3   O3   O  0 1 N N N 15.803 -7.582  18.234 1.442  1.460  -1.332 O3   310 30 
310 N2   N2   N  0 1 N N N 15.990 -6.808  16.023 0.642  2.644  0.364  N2   310 31 
310 N3   N3   N  0 1 N N N 16.894 -4.808  15.116 0.556  3.619  -1.744 N3   310 32 
310 N4   N4   N  0 1 N N N 16.993 -5.150  17.487 -0.160 4.873  0.069  N4   310 33 
310 C25  C25  C  0 1 Y N N 18.517 -12.106 18.120 6.621  2.063  0.737  C25  310 34 
310 CL1  CL1  CL 0 0 N N N 15.219 -12.303 15.881 6.093  -1.893 0.913  CL1  310 35 
310 H23  H23  H  0 1 N N N 16.538 -10.178 20.105 3.547  1.954  -0.650 H23  310 36 
310 H24  H24  H  0 1 N N N 18.838 -11.080 19.983 5.298  3.562  -0.020 H24  310 37 
310 H26  H26  H  0 1 N N N 17.903 -13.024 16.270 7.739  0.373  1.421  H26  310 38 
310 H10  H10  H  0 1 N N N 8.579  -7.936  16.283 -1.989 -4.611 -0.561 H10  310 39 
310 H7   H7   H  0 1 N N N 10.823 -5.056  13.743 -4.593 -1.217 -1.994 H7   310 40 
310 H5   H5   H  0 1 N N N 7.693  -3.331  16.129 -4.996 -2.131 2.167  H5   310 41 
310 H1   H1   H  0 1 N N N 8.386  0.641   14.078 -8.179 1.719  -1.425 H1   310 42 
310 H1A  H1A  H  0 1 N N N 8.837  1.314   12.476 -8.400 3.118  -0.347 H1A  310 43 
310 H1B  H1B  H  0 1 N N N 7.655  -0.034  12.583 -6.803 2.786  -1.059 H1B  310 44 
310 H4   H4   H  0 1 N N N 7.960  -1.180  14.924 -6.535 -0.242 2.442  H4   310 45 
310 H11  H11  H  0 1 N N N 10.149 -9.584  17.243 0.415  -4.133 -0.758 H11  310 46 
310 H13  H13  H  0 1 N N N 13.216 -6.575  17.366 -0.365 0.024  -0.044 H13  310 47 
310 H14  H14  H  0 1 N N N 11.642 -4.926  16.394 -2.765 -0.467 0.156  H14  310 48 
310 H16  H16  H  0 1 N N N 11.497 -10.085 19.567 2.350  -3.421 -1.714 H16  310 49 
310 H17  H17  H  0 1 N N N 13.637 -11.622 20.045 4.727  -2.220 -1.471 H17  310 50 
310 H8   H8   H  0 1 N N N 11.083 -2.915  12.525 -6.133 0.673  -1.737 H8   310 51 
310 H19  H19  H  0 1 N N N 14.044 -8.494  15.738 2.369  0.801  1.510  H19  310 52 
310 H19A H19A H  0 0 N N N 15.431 -9.600  16.023 0.777  0.035  1.294  H19A 310 53 
310 HN2  HN2  H  0 1 N N N 15.731 -7.027  15.082 0.418  2.685  1.307  HN2  310 54 
310 HN3  HN3  H  0 1 N N N 17.446 -4.022  15.394 0.350  4.369  -2.325 HN3  310 55 
310 HN4  HN4  H  0 1 N N N 16.702 -5.824  18.166 -0.246 4.969  1.031  HN4  310 56 
310 HN4A HN4A H  0 0 N N N 17.403 -4.261  17.692 -0.434 5.595  -0.517 HN4A 310 57 
310 H25  H25  H  0 1 N N N 19.523 -12.495 18.071 7.387  2.773  1.009  H25  310 58 
# 
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 
310 C23 C22  DOUB Y N 1  
310 C23 C24  SING Y N 2  
310 C22 C27  SING N N 3  
310 C22 C18  SING Y N 4  
310 C21 N2   SING N N 5  
310 C21 N3   DOUB N N 6  
310 C21 N4   SING N N 7  
310 C20 C19  SING N N 8  
310 C20 O3   DOUB N N 9  
310 C20 N2   SING N N 10 
310 C24 C25  DOUB N N 11 
310 C26 C27  DOUB Y N 12 
310 C26 C25  SING N N 13 
310 C27 CL1  SING Y N 14 
310 C18 C17  DOUB Y N 15 
310 C18 N1   SING N N 16 
310 C10 C11  DOUB N N 17 
310 C10 C9   SING Y N 18 
310 C7  C6   DOUB Y N 19 
310 C7  C8   SING Y N 20 
310 C5  C6   SING Y N 21 
310 C5  C4   DOUB N N 22 
310 C6  O2   SING Y N 23 
310 C1  C2   SING Y N 24 
310 C2  C3   SING N N 25 
310 C2  O1   DOUB Y N 26 
310 C3  C4   SING Y N 27 
310 C3  C8   DOUB N N 28 
310 C11 C12  SING N N 29 
310 C12 C13  DOUB N N 30 
310 C12 C15  SING N N 31 
310 C13 C14  SING N N 32 
310 C14 C9   DOUB N N 33 
310 C15 C16  DOUB N N 34 
310 C15 N1   SING N N 35 
310 C16 C17  SING Y N 36 
310 O2  C9   SING Y N 37 
310 N1  C19  SING N N 38 
310 C23 H23  SING Y N 39 
310 C24 H24  SING N N 40 
310 C26 H26  SING Y N 41 
310 C10 H10  SING N N 42 
310 C7  H7   SING Y N 43 
310 C5  H5   SING N N 44 
310 C1  H1   SING Y N 45 
310 C1  H1A  SING N N 46 
310 C1  H1B  SING Y N 47 
310 C4  H4   SING Y N 48 
310 C11 H11  SING Y N 49 
310 C13 H13  SING N N 50 
310 C14 H14  SING N N 51 
310 C16 H16  SING N N 52 
310 C17 H17  SING N N 53 
310 C8  H8   SING N N 54 
310 C19 H19  SING N N 55 
310 C19 H19A SING N N 56 
310 N2  HN2  SING N N 57 
310 N3  HN3  SING N N 58 
310 N4  HN4  SING N N 59 
310 N4  HN4A SING N N 60 
310 C25 H25  SING N N 61 
# 
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 
310 SMILES           ACDLabs              10.04 O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4                                                                                                                           
310 InChI            InChI                1.02b InChI=1/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)/f/h29,31H,30H2/b29-27+ 
310 InChIKey         InChI                1.02b MIEKBLPHNQZVQQ-MNNBCYGHDB                                                                                                                                                                 
310 SMILES_CANONICAL CACTVS               3.341 CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1                                                                                                                               
310 SMILES           CACTVS               3.341 CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1                                                                                                                               
310 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C                                                                                                                         
310 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C                                                                                                                            
# 
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 
310 "SYSTEMATIC NAME" ACDLabs              10.04 2-{2-[4-(4-acetylphenoxy)phenyl]-5-(2-chlorophenyl)-1H-pyrrol-1-yl}-N-carbamimidoylacetamide 
310 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide  
# 
