data_VNI
# 
_chem_comp.id                                    VNI 
_chem_comp.name                                  "N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H19 Cl2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-04-01 
_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                        504.367 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNI 
_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        3GW9 
_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 
VNI O1  O1  O  0 1 N N N 36.008 -0.228 -35.812 1.653   -0.022 1.791  O1  VNI 1  
VNI C1  C1  C  0 1 N N N 36.203 -0.044 -37.004 1.266   -0.335 0.682  C1  VNI 2  
VNI N1  N1  N  0 1 N N N 37.355 -0.418 -37.538 2.150   -0.737 -0.252 N1  VNI 3  
VNI C2  C2  C  0 1 N N R 38.347 -1.095 -36.742 3.578   -0.799 0.069  C2  VNI 4  
VNI C3  C3  C  0 1 N N N 37.891 -2.576 -36.893 4.263   -1.818 -0.843 C3  VNI 5  
VNI N2  N2  N  0 1 Y N N 38.602 -3.522 -36.035 3.743   -3.157 -0.556 N2  VNI 6  
VNI C4  C4  C  0 1 Y N N 38.481 -3.651 -34.693 2.665   -3.755 -1.151 C4  VNI 7  
VNI C5  C5  C  0 1 Y N N 39.309 -4.646 -34.305 2.538   -4.974 -0.593 C5  VNI 8  
VNI N3  N3  N  0 1 Y N N 39.991 -5.065 -35.399 3.512   -5.117 0.318  N3  VNI 9  
VNI C6  C6  C  0 1 Y N N 39.533 -4.361 -36.442 4.241   -4.035 0.342  C6  VNI 10 
VNI C7  C7  C  0 1 Y N N 39.715 -0.828 -37.203 4.199   0.559  -0.140 C7  VNI 11 
VNI C8  C8  C  0 1 Y N N 40.293 -1.529 -38.278 3.669   1.424  -1.078 C8  VNI 12 
VNI C9  C9  C  0 1 Y N N 41.579 -1.226 -38.631 4.238   2.669  -1.271 C9  VNI 13 
VNI C10 C10 C  0 1 Y N N 42.308 -0.251 -37.933 5.338   3.050  -0.523 C10 VNI 14 
VNI CL1 CL1 CL 0 0 N N N 43.957 0.120  -38.415 6.052   4.614  -0.764 CL1 VNI 15 
VNI C11 C11 C  0 1 Y N N 41.766 0.429  -36.871 5.868   2.184  0.417  C11 VNI 16 
VNI C12 C12 C  0 1 Y N N 40.472 0.115  -36.536 5.295   0.941  0.613  C12 VNI 17 
VNI CL2 CL2 CL 0 0 N N N 39.712 0.996  -35.225 5.956   -0.143 1.797  CL2 VNI 18 
VNI C13 C13 C  0 1 Y N N 35.132 0.557  -37.865 -0.175  -0.279 0.360  C13 VNI 19 
VNI C14 C14 C  0 1 Y N N 35.377 0.875  -39.190 -0.621  -0.643 -0.914 C14 VNI 20 
VNI C15 C15 C  0 1 Y N N 34.383 1.370  -40.013 -1.962  -0.591 -1.214 C15 VNI 21 
VNI C16 C16 C  0 1 Y N N 33.112 1.584  -39.523 -2.879  -0.174 -0.245 C16 VNI 22 
VNI C17 C17 C  0 1 Y N N 32.850 1.266  -38.201 -2.433  0.190  1.029  C17 VNI 23 
VNI C18 C18 C  0 1 Y N N 33.848 0.735  -37.381 -1.092  0.133  1.330  C18 VNI 24 
VNI C19 C19 C  0 1 Y N N 32.089 2.098  -40.313 -4.319  -0.117 -0.567 C19 VNI 25 
VNI N4  N4  N  0 1 Y N N 32.114 2.456  -41.621 -4.872  -0.435 -1.716 N4  VNI 26 
VNI N5  N5  N  0 1 Y N N 30.843 2.949  -41.941 -6.145  -0.265 -1.639 N5  VNI 27 
VNI C20 C20 C  0 1 Y N N 30.070 2.878  -40.841 -6.455  0.167  -0.437 C20 VNI 28 
VNI O2  O2  O  0 1 Y N N 30.832 2.333  -39.848 -5.309  0.264  0.266  O2  VNI 29 
VNI C21 C21 C  0 1 Y N N 28.721 3.234  -40.709 -7.812  0.484  0.056  C21 VNI 30 
VNI C22 C22 C  0 1 Y N N 28.056 3.068  -39.487 -8.916  0.330  -0.785 C22 VNI 31 
VNI C23 C23 C  0 1 Y N N 26.719 3.454  -39.356 -10.180 0.627  -0.319 C23 VNI 32 
VNI C24 C24 C  0 1 Y N N 26.031 3.973  -40.449 -10.355 1.076  0.979  C24 VNI 33 
VNI C25 C25 C  0 1 Y N N 26.677 4.128  -41.679 -9.265  1.230  1.817  C25 VNI 34 
VNI C26 C26 C  0 1 Y N N 28.023 3.769  -41.791 -7.996  0.932  1.365  C26 VNI 35 
VNI HN1 HN1 H  0 1 N N N 37.538 -0.229 -38.503 1.841   -0.987 -1.137 HN1 VNI 36 
VNI H2  H2  H  0 1 N N N 38.401 -0.769 -35.693 3.704   -1.100 1.109  H2  VNI 37 
VNI H3  H3  H  0 1 N N N 36.823 -2.627 -36.636 4.062   -1.566 -1.885 H3  VNI 38 
VNI H3A H3A H  0 1 N N N 38.108 -2.868 -37.931 5.338   -1.800 -0.666 H3A VNI 39 
VNI H4  H4  H  0 1 N N N 37.840 -3.066 -34.050 2.036   -3.331 -1.919 H4  VNI 40 
VNI H5  H5  H  0 1 N N N 39.409 -5.037 -33.303 1.784   -5.708 -0.836 H5  VNI 41 
VNI H6  H6  H  0 1 N N N 39.875 -4.465 -37.461 5.100   -3.868 0.975  H6  VNI 42 
VNI H8  H8  H  0 1 N N N 39.736 -2.286 -38.810 2.810   1.127  -1.662 H8  VNI 43 
VNI H9  H9  H  0 1 N N N 42.040 -1.744 -39.459 3.824   3.344  -2.005 H9  VNI 44 
VNI H11 H11 H  0 1 N N N 42.329 1.173  -36.327 6.727   2.481  1.001  H11 VNI 45 
VNI H14 H14 H  0 1 N N N 36.370 0.733  -39.591 0.088   -0.966 -1.662 H14 VNI 46 
VNI H15 H15 H  0 1 N N N 34.603 1.591  -41.047 -2.307  -0.872 -2.198 H15 VNI 47 
VNI H17 H17 H  0 1 N N N 31.861 1.431  -37.799 -3.142  0.513  1.777  H17 VNI 48 
VNI H18 H18 H  0 1 N N N 33.616 0.461  -36.362 -0.748  0.411  2.316  H18 VNI 49 
VNI H22 H22 H  0 1 N N N 28.578 2.641  -38.644 -8.781  -0.020 -1.798 H22 VNI 50 
VNI H23 H23 H  0 1 N N N 26.219 3.349  -38.405 -11.035 0.509  -0.968 H23 VNI 51 
VNI H24 H24 H  0 1 N N N 24.994 4.257  -40.346 -11.347 1.307  1.338  H24 VNI 52 
VNI H25 H25 H  0 1 N N N 26.143 4.520  -42.532 -9.408  1.581  2.828  H25 VNI 53 
VNI H26 H26 H  0 1 N N N 28.532 3.909  -42.733 -7.146  1.048  2.022  H26 VNI 54 
# 
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 
VNI C1  O1  DOUB N N 1  
VNI C13 C1  SING N N 2  
VNI N1  C1  SING N N 3  
VNI N1  C2  SING N N 4  
VNI N1  HN1 SING N N 5  
VNI C7  C2  SING N N 6  
VNI C3  C2  SING N N 7  
VNI C2  H2  SING N N 8  
VNI C3  N2  SING N N 9  
VNI C3  H3  SING N N 10 
VNI C3  H3A SING N N 11 
VNI C6  N2  SING Y N 12 
VNI N2  C4  SING Y N 13 
VNI C4  C5  DOUB Y N 14 
VNI C4  H4  SING N N 15 
VNI N3  C5  SING Y N 16 
VNI C5  H5  SING N N 17 
VNI C6  N3  DOUB Y N 18 
VNI C6  H6  SING N N 19 
VNI C8  C7  DOUB Y N 20 
VNI C7  C12 SING Y N 21 
VNI C9  C8  SING Y N 22 
VNI C8  H8  SING N N 23 
VNI C9  C10 DOUB Y N 24 
VNI C9  H9  SING N N 25 
VNI CL1 C10 SING N N 26 
VNI C10 C11 SING Y N 27 
VNI C11 C12 DOUB Y N 28 
VNI C11 H11 SING N N 29 
VNI C12 CL2 SING N N 30 
VNI C14 C13 DOUB Y N 31 
VNI C13 C18 SING Y N 32 
VNI C15 C14 SING Y N 33 
VNI C14 H14 SING N N 34 
VNI C15 C16 DOUB Y N 35 
VNI C15 H15 SING N N 36 
VNI C19 C16 SING Y N 37 
VNI C16 C17 SING Y N 38 
VNI C17 C18 DOUB Y N 39 
VNI C17 H17 SING N N 40 
VNI C18 H18 SING N N 41 
VNI N4  C19 DOUB Y N 42 
VNI C19 O2  SING Y N 43 
VNI N5  N4  SING Y N 44 
VNI N5  C20 DOUB Y N 45 
VNI C20 C21 SING Y N 46 
VNI C20 O2  SING Y N 47 
VNI C26 C21 DOUB Y N 48 
VNI C21 C22 SING Y N 49 
VNI C22 C23 DOUB Y N 50 
VNI C22 H22 SING N N 51 
VNI C24 C23 SING Y N 52 
VNI C23 H23 SING N N 53 
VNI C25 C24 DOUB Y N 54 
VNI C24 H24 SING N N 55 
VNI C26 C25 SING Y N 56 
VNI C25 H25 SING N N 57 
VNI C26 H26 SING N N 58 
# 
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 
VNI SMILES           ACDLabs              10.04 "Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5"                                                                                                                  
VNI SMILES_CANONICAL CACTVS               3.341 "Clc1ccc([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1"                                                                                                              
VNI SMILES           CACTVS               3.341 "Clc1ccc([CH](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1"                                                                                                               
VNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl"                                                                                                             
VNI SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl"                                                                                                                  
VNI InChI            InChI                1.03  "InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1" 
VNI InChIKey         InChI                1.03  CJPLMXOWZZCYHJ-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 
VNI "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide" 
VNI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)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 
VNI "Create component"     2009-04-01 RCSB 
VNI "Modify aromatic_flag" 2011-06-04 RCSB 
VNI "Modify descriptor"    2011-06-04 RCSB 
# 
