data_I50
# 
_chem_comp.id                                    I50 
_chem_comp.name                                  N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 Cl F3 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-08-29 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        443.851 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I50 
_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        2R2M 
_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 
I50 C1   C1   C  0 1 N N N 11.282 -11.893 24.144 -8.081  2.465  0.430  C1   I50 1  
I50 O5   O5   O  0 1 N N N 12.832 -10.821 22.809 -6.470  0.996  -0.613 O5   I50 2  
I50 C7   C7   C  0 1 N N N 13.596 -11.628 20.712 -4.853  -0.469 -1.654 C7   I50 3  
I50 C9   C9   C  0 1 N N N 15.911 -12.625 20.643 -2.836  -0.992 -0.391 C9   I50 4  
I50 C11  C11  C  0 1 N N N 17.429 -12.468 20.738 -2.122  -1.262 0.908  C11  I50 5  
I50 C12  C12  C  0 1 Y N N 18.050 -13.686 21.432 -0.663  -1.522 0.634  C12  I50 6  
I50 C13  C13  C  0 1 Y N N 17.389 -14.375 22.477 0.236   -0.472 0.625  C13  I50 7  
I50 C14  C14  C  0 1 Y N N 18.010 -15.482 23.083 1.582   -0.714 0.372  C14  I50 8  
I50 C15  C15  C  0 1 Y N N 19.298 -15.911 22.654 2.019   -2.009 0.130  C15  I50 9  
I50 C16  C16  C  0 1 Y N N 19.961 -15.227 21.618 1.115   -3.054 0.140  C16  I50 10 
I50 C21  C21  C  0 1 N N N 17.992 -17.400 24.685 3.913   0.090  0.096  C21  I50 11 
I50 C24  C24  C  0 1 N N N 18.595 -17.103 26.071 4.687   1.409  0.142  C24  I50 12 
I50 C27  C27  C  0 1 Y N N 22.229 -15.983 25.340 8.344   0.629  0.664  C27  I50 13 
I50 C30  C30  C  0 1 Y N N 19.777 -14.832 26.172 6.622   1.179  -1.428 C30  I50 14 
I50 N2   N2   N  0 1 N N N 11.094 -10.758 24.654 -7.106  3.232  0.830  N2   I50 15 
I50 N3   N3   N  0 1 N N N 10.304 -12.949 24.333 -9.381  2.791  0.734  N3   I50 16 
I50 N4   N4   N  0 1 N N N 12.353 -12.083 23.185 -7.809  1.332  -0.300 N4   I50 17 
I50 C6   C6   C  0 1 N N N 12.915 -10.474 21.453 -6.335  -0.205 -1.376 C6   I50 18 
I50 N8   N8   N  0 1 N N N 15.038 -11.486 20.898 -4.159  -0.732 -0.391 N8   I50 19 
I50 O10  O10  O  0 1 N N N 15.467 -13.605 20.146 -2.221  -1.008 -1.436 O10  I50 20 
I50 C17  C17  C  0 1 Y N N 19.334 -14.117 21.009 -0.223  -2.813 0.397  C17  I50 21 
I50 CL18 CL18 CL 0 0 N N N 20.161 -13.243 19.696 -1.353  -4.130 0.415  CL18 I50 22 
I50 F19  F19  F  0 1 N N N 16.163 -13.977 22.916 -0.192  0.788  0.861  F19  I50 23 
I50 N20  N20  N  0 1 N N N 17.349 -16.196 24.172 2.495   0.347  0.362  N20  I50 24 
I50 C25  C25  C  0 1 Y N N 19.858 -16.229 25.915 6.145   1.145  -0.131 C25  I50 25 
I50 C26  C26  C  0 1 Y N N 21.088 -16.797 25.493 7.006   0.871  0.915  C26  I50 26 
I50 C28  C28  C  0 1 Y N N 22.147 -14.589 25.597 8.821   0.661  -0.634 C28  I50 27 
I50 C29  C29  C  0 1 Y N N 20.916 -14.020 26.016 7.960   0.937  -1.680 C29  I50 28 
I50 F31  F31  F  0 1 N N N 17.669 -16.436 26.825 4.181   2.282  -0.827 F31  I50 29 
I50 F32  F32  F  0 1 N N N 18.883 -18.303 26.648 4.548   1.987  1.409  F32  I50 30 
I50 H71  1H7  H  0 1 N N N 13.348 -11.588 19.641 -4.755  -1.334 -2.310 H71  I50 31 
I50 H72  2H7  H  0 1 N N N 13.251 -12.595 21.107 -4.413  0.404  -2.136 H72  I50 32 
I50 H111 1H11 H  0 0 N N N 17.847 -12.378 19.724 -2.220  -0.397 1.563  H111 I50 33 
I50 H112 2H11 H  0 0 N N N 17.659 -11.567 21.325 -2.562  -2.135 1.390  H112 I50 34 
I50 H15  H15  H  0 1 N N N 19.767 -16.763 23.124 3.063   -2.200 -0.067 H15  I50 35 
I50 H16  H16  H  0 1 N N N 20.939 -15.547 21.292 1.455   -4.062 -0.049 H16  I50 36 
I50 H211 1H21 H  0 0 N N N 17.248 -18.206 24.772 4.022   -0.360 -0.891 H211 I50 37 
I50 H212 2H21 H  0 0 N N N 18.789 -17.714 23.996 4.307   -0.589 0.851  H212 I50 38 
I50 H27  H27  H  0 1 N N N 23.166 -16.420 25.027 9.018   0.419  1.481  H27  I50 39 
I50 H30  H30  H  0 1 N N N 18.841 -14.394 26.487 5.950   1.393  -2.246 H30  I50 40 
I50 HN2  HN2  H  0 1 N N N 11.829 -10.158 24.338 -6.188  3.002  0.616  HN2  I50 41 
I50 HN31 1HN3 H  0 0 N N N 9.654  -12.635 25.026 -9.573  3.593  1.246  HN31 I50 42 
I50 HN32 2HN3 H  0 0 N N N 10.284 -13.829 23.858 -10.107 2.220  0.436  HN32 I50 43 
I50 HN4  HN4  H  0 1 N N N 12.691 -12.962 22.850 -8.535  0.764  -0.601 HN4  I50 44 
I50 H61  1H6  H  0 1 N N N 13.504 -9.552  21.336 -6.753  -1.040 -0.815 H61  I50 45 
I50 H62  2H6  H  0 1 N N N 11.910 -10.296 21.042 -6.868  -0.097 -2.320 H62  I50 46 
I50 HN8  HN8  H  0 1 N N N 15.423 -10.613 21.198 -4.650  -0.718 0.445  HN8  I50 47 
I50 HN20 HN20 H  0 0 N N N 17.281 -15.556 24.938 2.190   1.252  0.531  HN20 I50 48 
I50 H26  H26  H  0 1 N N N 21.150 -17.856 25.288 6.634   0.845  1.928  H26  I50 49 
I50 H28  H28  H  0 1 N N N 23.019 -13.963 25.474 9.866   0.473  -0.830 H28  I50 50 
I50 H29  H29  H  0 1 N N N 20.853 -12.961 26.216 8.332   0.963  -2.693 H29  I50 51 
# 
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 
I50 CL18 C17  SING N N 1  
I50 O10  C9   DOUB N N 2  
I50 C9   C11  SING N N 3  
I50 C9   N8   SING N N 4  
I50 C7   N8   SING N N 5  
I50 C7   C6   SING N N 6  
I50 C11  C12  SING N N 7  
I50 C17  C12  DOUB N N 8  
I50 C17  C16  SING N N 9  
I50 C12  C13  SING N N 10 
I50 C6   O5   SING N N 11 
I50 C16  C15  DOUB N N 12 
I50 C13  F19  SING Y N 13 
I50 C13  C14  DOUB N N 14 
I50 C15  C14  SING Y N 15 
I50 O5   N4   SING N N 16 
I50 C14  N20  SING Y N 17 
I50 N4   C1   SING N N 18 
I50 C1   N3   SING Y N 19 
I50 C1   N2   DOUB N N 20 
I50 N20  C21  SING N N 21 
I50 C21  C24  SING N N 22 
I50 C27  C26  DOUB N N 23 
I50 C27  C28  SING N N 24 
I50 C26  C25  SING N N 25 
I50 C28  C29  DOUB Y N 26 
I50 C25  C24  SING Y N 27 
I50 C25  C30  DOUB N N 28 
I50 C29  C30  SING N N 29 
I50 C24  F32  SING N N 30 
I50 C24  F31  SING N N 31 
I50 C7   H71  SING N N 32 
I50 C7   H72  SING N N 33 
I50 C11  H111 SING N N 34 
I50 C11  H112 SING N N 35 
I50 C15  H15  SING N N 36 
I50 C16  H16  SING N N 37 
I50 C21  H211 SING N N 38 
I50 C21  H212 SING N N 39 
I50 C27  H27  SING Y N 40 
I50 C30  H30  SING Y N 41 
I50 N2   HN2  SING N N 42 
I50 N3   HN31 SING N N 43 
I50 N3   HN32 SING N N 44 
I50 N4   HN4  SING N N 45 
I50 C6   H61  SING Y N 46 
I50 C6   H62  SING Y N 47 
I50 N8   HN8  SING N N 48 
I50 N20  HN20 SING Y N 49 
I50 C26  H26  SING N N 50 
I50 C28  H28  SING Y N 51 
I50 C29  H29  SING N N 52 
# 
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 
I50 SMILES           ACDLabs              10.04 Clc1ccc(c(F)c1CC(=O)NCCONC(=[N@H])N)NCC(F)(F)c2ccccc2                                                                                                                           
I50 InChI            InChI                1.02b InChI=1/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)/f/h24,26,28H,25H2/b24-18- 
I50 InChIKey         InChI                1.02b DZEJHPMTDNDECN-BPVBOJKBDG                                                                                                                                                       
I50 SMILES_CANONICAL CACTVS               3.341 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl                                                                                                                               
I50 SMILES           CACTVS               3.341 NC(=N)NOCCNC(=O)Cc1c(F)c(NCC(F)(F)c2ccccc2)ccc1Cl                                                                                                                               
I50 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl                                                                                                                         
I50 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(c2ccccc2)(F)F)Cl                                                                                                                            
# 
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 
I50 "SYSTEMATIC NAME" ACDLabs              10.04 N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide  
I50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-carbamimidamidooxyethyl)-2-[6-chloro-3-[(2,2-difluoro-2-phenyl-ethyl)amino]-2-fluoro-phenyl]ethanamide 
# 
