data_VNF
# 
_chem_comp.id                                    VNF 
_chem_comp.name                                  "4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-24 
_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                        401.888 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNF 
_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        3KSW 
_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 
VNF OAA  OAA  O  0 1 N N N 2.480  26.996 22.191 1.997  -0.702 -1.963 OAA  VNF 1  
VNF CLAB CLAB CL 0 0 N N N -4.303 32.755 15.854 -8.598 -0.047 0.497  CLAB VNF 2  
VNF CAC  CAC  C  0 1 Y N N 2.516  23.305 24.349 5.260  -3.890 0.777  CAC  VNF 3  
VNF CAD  CAD  C  0 1 Y N N 3.725  23.993 24.346 5.774  -3.193 -0.300 CAD  VNF 4  
VNF CAE  CAE  C  0 1 Y N N 1.776  23.194 23.176 4.276  -3.321 1.563  CAE  VNF 5  
VNF CAF  CAF  C  0 1 Y N N 6.976  27.536 18.324 3.009  4.289  0.294  CAF  VNF 6  
VNF CAG  CAG  C  0 1 Y N N 4.196  24.571 23.171 5.307  -1.924 -0.589 CAG  VNF 7  
VNF CAH  CAH  C  0 1 Y N N 2.246  23.771 22.001 3.808  -2.053 1.274  CAH  VNF 8  
VNF CAI  CAI  C  0 1 Y N N -2.140 32.362 17.433 -6.031 0.312  1.276  CAI  VNF 9  
VNF CAJ  CAJ  C  0 1 Y N N -3.348 30.385 16.769 -6.361 -0.533 -0.947 CAJ  VNF 10 
VNF CAK  CAK  C  0 1 Y N N 0.367  27.221 19.420 -0.782 -0.674 -1.731 CAK  VNF 11 
VNF CAL  CAL  C  0 1 Y N N 1.380  29.185 20.383 -0.449 0.174  0.511  CAL  VNF 12 
VNF CAM  CAM  C  0 1 Y N N -1.246 31.572 18.146 -4.664 0.277  1.093  CAM  VNF 13 
VNF CAN  CAN  C  0 1 Y N N -2.454 29.595 17.483 -4.995 -0.561 -1.144 CAN  VNF 14 
VNF CAO  CAO  C  0 1 Y N N -0.544 28.018 18.738 -2.145 -0.638 -1.541 CAO  VNF 15 
VNF CAP  CAP  C  0 1 Y N N 0.468  29.983 19.699 -1.812 0.203  0.701  CAP  VNF 16 
VNF CAQ  CAQ  C  0 1 Y N N 6.794  27.274 19.617 3.006  3.090  0.907  CAQ  VNF 17 
VNF CAR  CAR  C  0 1 Y N N 5.400  26.061 18.467 4.709  3.198  -0.463 CAR  VNF 18 
VNF CAS  CAS  C  0 1 N N N 5.301  25.796 20.936 4.491  1.044  0.814  CAS  VNF 19 
VNF NAT  NAT  N  0 1 Y N N 6.121  26.793 17.621 4.060  4.328  -0.537 NAT  VNF 20 
VNF NAU  NAU  N  0 1 N N N 2.966  26.047 20.191 2.367  0.074  0.085  NAU  VNF 21 
VNF CAV  CAV  C  0 1 N N N 2.317  26.904 20.977 1.539  -0.315 -0.905 CAV  VNF 22 
VNF CAW  CAW  C  0 1 Y N N -3.192 31.768 16.744 -6.879 -0.092 0.259  CAW  VNF 23 
VNF CAX  CAX  C  0 1 Y N N 1.325  27.802 20.242 0.077  -0.271 -0.705 CAX  VNF 24 
VNF CAY  CAY  C  0 1 Y N N -1.406 30.189 18.179 -4.137 -0.161 -0.121 CAY  VNF 25 
VNF CAZ  CAZ  C  0 1 Y N N -0.499 29.400 18.881 -2.669 -0.199 -0.324 CAZ  VNF 26 
VNF CBA  CBA  C  0 1 Y N N 3.455  24.459 21.997 4.327  -1.353 0.200  CBA  VNF 27 
VNF CBB  CBB  C  0 1 N N R 3.963  25.089 20.697 3.818  0.031  -0.114 CBB  VNF 28 
VNF NBC  NBC  N  0 1 Y N N 5.825  26.369 19.688 4.088  2.399  0.431  NBC  VNF 29 
VNF HAC  HAC  H  0 1 N N N 2.152  22.857 25.262 5.626  -4.881 1.003  HAC  VNF 30 
VNF HAD  HAD  H  0 1 N N N 4.299  24.079 25.257 6.540  -3.639 -0.917 HAD  VNF 31 
VNF HAE  HAE  H  0 1 N N N 0.837  22.660 23.178 3.871  -3.868 2.402  HAE  VNF 32 
VNF HAF  HAF  H  0 1 N N N 7.694  28.232 17.915 2.288  5.080  0.443  HAF  VNF 33 
VNF HAG  HAG  H  0 1 N N N 5.134  25.105 23.169 5.709  -1.380 -1.430 HAG  VNF 34 
VNF HAH  HAH  H  0 1 N N N 1.672  23.685 21.091 3.038  -1.608 1.887  HAH  VNF 35 
VNF HAI  HAI  H  0 1 N N N -2.018 33.435 17.414 -6.440 0.651  2.217  HAI  VNF 36 
VNF HAJ  HAJ  H  0 1 N N N -4.165 29.925 16.233 -7.026 -0.843 -1.738 HAJ  VNF 37 
VNF HAK  HAK  H  0 1 N N N 0.331  26.147 19.311 -0.376 -1.017 -2.671 HAK  VNF 38 
VNF HAL  HAL  H  0 1 N N N 2.126  29.637 21.020 0.213  0.486  1.305  HAL  VNF 39 
VNF HAM  HAM  H  0 1 N N N -0.425 32.032 18.676 -4.003 0.589  1.888  HAM  VNF 40 
VNF HAN  HAN  H  0 1 N N N -2.573 28.522 17.497 -4.593 -0.894 -2.089 HAN  VNF 41 
VNF HAO  HAO  H  0 1 N N N -1.286 27.564 18.098 -2.809 -0.950 -2.334 HAO  VNF 42 
VNF HAP  HAP  H  0 1 N N N 0.509  31.057 19.802 -2.219 0.537  1.644  HAP  VNF 43 
VNF HAQ  HAQ  H  0 1 N N N 7.330  27.712 20.446 2.288  2.741  1.635  HAQ  VNF 44 
VNF HAR  HAR  H  0 1 N N N 4.623  25.356 18.212 5.600  2.946  -1.019 HAR  VNF 45 
VNF HAS  HAS  H  0 1 N N N 6.026  25.066 21.326 4.187  0.852  1.844  HAS  VNF 46 
VNF HASA HASA H  0 0 N N N 5.152  26.605 21.666 5.573  0.950  0.732  HASA VNF 47 
VNF HNAU HNAU H  0 0 N N N 2.767  26.054 19.211 2.002  0.383  0.929  HNAU VNF 48 
VNF HBB  HBB  H  0 1 N N N 4.116  24.297 19.949 4.050  0.277  -1.150 HBB  VNF 49 
# 
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 
VNF CAV  OAA  DOUB N N 1  
VNF CLAB CAW  SING N N 2  
VNF CAE  CAC  DOUB Y N 3  
VNF CAD  CAC  SING Y N 4  
VNF CAC  HAC  SING N N 5  
VNF CAG  CAD  DOUB Y N 6  
VNF CAD  HAD  SING N N 7  
VNF CAH  CAE  SING Y N 8  
VNF CAE  HAE  SING N N 9  
VNF NAT  CAF  SING Y N 10 
VNF CAF  CAQ  DOUB Y N 11 
VNF CAF  HAF  SING N N 12 
VNF CBA  CAG  SING Y N 13 
VNF CAG  HAG  SING N N 14 
VNF CBA  CAH  DOUB Y N 15 
VNF CAH  HAH  SING N N 16 
VNF CAW  CAI  DOUB Y N 17 
VNF CAI  CAM  SING Y N 18 
VNF CAI  HAI  SING N N 19 
VNF CAW  CAJ  SING Y N 20 
VNF CAJ  CAN  DOUB Y N 21 
VNF CAJ  HAJ  SING N N 22 
VNF CAO  CAK  DOUB Y N 23 
VNF CAK  CAX  SING Y N 24 
VNF CAK  HAK  SING N N 25 
VNF CAP  CAL  SING Y N 26 
VNF CAX  CAL  DOUB Y N 27 
VNF CAL  HAL  SING N N 28 
VNF CAM  CAY  DOUB Y N 29 
VNF CAM  HAM  SING N N 30 
VNF CAN  CAY  SING Y N 31 
VNF CAN  HAN  SING N N 32 
VNF CAO  CAZ  SING Y N 33 
VNF CAO  HAO  SING N N 34 
VNF CAZ  CAP  DOUB Y N 35 
VNF CAP  HAP  SING N N 36 
VNF CAQ  NBC  SING Y N 37 
VNF CAQ  HAQ  SING N N 38 
VNF NAT  CAR  DOUB Y N 39 
VNF CAR  NBC  SING Y N 40 
VNF CAR  HAR  SING N N 41 
VNF NBC  CAS  SING N N 42 
VNF CBB  CAS  SING N N 43 
VNF CAS  HAS  SING N N 44 
VNF CAS  HASA SING N N 45 
VNF NAU  CBB  SING N N 46 
VNF NAU  CAV  SING N N 47 
VNF NAU  HNAU SING N N 48 
VNF CAX  CAV  SING N N 49 
VNF CAY  CAZ  SING Y N 50 
VNF CBB  CBA  SING N N 51 
VNF CBB  HBB  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 
VNF SMILES_CANONICAL CACTVS               3.352 "Clc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](Cn3ccnc3)c4ccccc4"                                                                                                   
VNF SMILES           CACTVS               3.352 "Clc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](Cn3ccnc3)c4ccccc4"                                                                                                     
VNF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)[C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl"                                                                                                  
VNF SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)C(Cn2ccnc2)NC(=O)c3ccc(cc3)c4ccc(cc4)Cl"                                                                                                      
VNF InChI            InChI                1.03  "InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)/t23-/m0/s1" 
VNF InChIKey         InChI                1.03  CIFIVCCKVZFJFT-QHCPKHFHSA-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 
VNF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "4-(4-chlorophenyl)-N-[(1R)-2-imidazol-1-yl-1-phenyl-ethyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VNF "Create component"     2009-11-24 RCSB 
VNF "Modify aromatic_flag" 2011-06-04 RCSB 
VNF "Modify descriptor"    2011-06-04 RCSB 
# 
