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 #