data_31V # _chem_comp.id 31V _chem_comp.name "N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H26 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 494.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 31V _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 4PMM _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 31V C2 C1 C 0 1 Y N N 31.548 -35.182 -4.984 5.150 1.387 -0.643 C2 31V 1 31V C3 C2 C 0 1 Y N N 32.182 -35.071 -6.206 3.814 1.355 -0.299 C3 31V 2 31V N4 N1 N 0 1 Y N N 38.778 -30.921 -11.703 -6.051 -0.012 -0.446 N4 31V 3 31V C5 C3 C 0 1 Y N N 30.494 -33.534 -6.980 4.207 -0.610 1.045 C5 31V 4 31V N6 N2 N 0 1 Y N N 29.717 -34.609 -3.487 7.377 0.458 -0.504 N6 31V 5 31V C7 C4 C 0 1 Y N N 33.714 -34.210 -8.746 0.927 1.192 0.515 C7 31V 6 31V C9 C5 C 0 1 N N N 35.982 -32.756 -10.242 -2.528 0.370 0.462 C9 31V 7 31V C10 C6 C 0 1 Y N N 38.048 -31.542 -10.734 -4.731 -0.226 -0.196 C10 31V 8 31V C11 C7 C 0 1 Y N N 39.435 -30.093 -9.839 -5.662 -2.129 -0.891 C11 31V 9 31V C12 C8 C 0 1 Y N N 38.438 -31.021 -9.540 -4.471 -1.534 -0.466 C12 31V 10 31V C13 C9 C 0 1 N N N 40.149 -29.331 -8.779 -5.832 -3.572 -1.293 C13 31V 11 31V C15 C10 C 0 1 N N N 39.988 -27.841 -8.699 -6.091 -4.590 -0.181 C15 31V 12 31V C18 C11 C 0 1 Y N N 37.454 -31.466 -15.131 -7.057 3.270 0.877 C18 31V 13 31V C20 C12 C 0 1 Y N N 39.826 -31.120 -15.259 -8.431 2.736 -1.013 C20 31V 14 31V C21 C13 C 0 1 Y N N 39.886 -30.957 -13.884 -7.759 1.539 -1.167 C21 31V 15 31V C22 C14 C 0 1 Y N N 30.305 -34.918 -2.301 8.435 0.398 0.344 C22 31V 16 31V O O1 O 0 1 N N N 35.734 -32.157 -9.194 -2.171 -0.771 0.257 O 31V 17 31V N3 N3 N 0 1 N N N 37.036 -32.423 -11.038 -3.812 0.722 0.255 N3 31V 18 31V C14 C15 C 0 1 N N N 41.282 -28.411 -9.129 -4.732 -4.553 -0.883 C14 31V 19 31V N5 N4 N 0 1 Y N N 39.659 -30.008 -11.147 -6.606 -1.222 -0.879 N5 31V 20 31V C16 C16 C 0 1 Y N N 38.718 -31.052 -13.125 -6.735 1.202 -0.292 C16 31V 21 31V C19 C17 C 0 1 Y N N 38.617 -31.379 -15.882 -8.081 3.601 0.008 C19 31V 22 31V C17 C18 C 0 1 Y N N 37.496 -31.298 -13.755 -6.382 2.075 0.728 C17 31V 23 31V C8 C19 C 0 1 N N N 35.057 -33.806 -10.836 -1.535 1.394 0.948 C8 31V 24 31V N N5 N 0 1 Y N N 33.842 -33.930 -10.051 -0.219 0.767 1.094 N 31V 25 31V N1 N6 N 0 1 Y N N 32.644 -33.689 -10.611 0.042 -0.280 1.794 N1 31V 26 31V N2 N7 N 0 1 Y N N 31.747 -33.803 -9.657 1.291 -0.576 1.714 N2 31V 27 31V C6 C20 C 0 1 Y N N 32.376 -34.119 -8.489 1.899 0.322 0.919 C6 31V 28 31V C4 C21 C 0 1 Y N N 31.664 -34.256 -7.210 3.336 0.356 0.548 C4 31V 29 31V C C22 C 0 1 Y N N 29.849 -33.632 -5.759 5.547 -0.572 0.703 C 31V 30 31V O1 O2 O 0 1 N N N 28.729 -32.919 -5.424 6.402 -1.507 1.195 O1 31V 31 31V C26 C23 C 0 1 N N N 28.285 -31.894 -6.319 5.848 -2.500 2.061 C26 31V 32 31V C1 C24 C 0 1 Y N N 30.374 -34.471 -4.761 6.019 0.426 -0.148 C1 31V 33 31V C24 C25 C 0 1 Y N N 28.357 -34.525 -3.244 7.883 0.562 -1.774 C24 31V 34 31V C23 C26 C 0 1 Y N N 28.198 -34.797 -1.920 9.225 0.562 -1.659 C23 31V 35 31V C25 C27 C 0 1 N N N 26.940 -34.856 -1.113 10.209 0.659 -2.796 C25 31V 36 31V N7 N8 N 0 1 Y N N 29.437 -35.044 -1.331 9.534 0.462 -0.358 N7 31V 37 31V H1 H1 H 0 1 N N N 31.959 -35.814 -4.211 5.518 2.159 -1.302 H1 31V 38 31V H2 H2 H 0 1 N N N 33.092 -35.624 -6.386 3.139 2.104 -0.685 H2 31V 39 31V H3 H3 H 0 1 N N N 30.091 -32.898 -7.754 3.839 -1.382 1.705 H3 31V 40 31V H4 H4 H 0 1 N N N 34.501 -34.455 -8.048 1.048 2.044 -0.137 H4 31V 41 31V H5 H5 H 0 1 N N N 38.055 -31.274 -8.562 -3.514 -2.026 -0.369 H5 31V 42 31V H6 H6 H 0 1 N N N 40.244 -29.845 -7.811 -6.323 -3.737 -2.252 H6 31V 43 31V H7 H7 H 0 1 N N N 39.904 -27.350 -7.718 -6.140 -4.216 0.842 H7 31V 44 31V H8 H8 H 0 1 N N N 39.350 -27.318 -9.427 -6.753 -5.425 -0.408 H8 31V 45 31V H9 H9 H 0 1 N N N 36.512 -31.665 -15.620 -6.783 3.950 1.671 H9 31V 46 31V H10 H10 H 0 1 N N N 40.728 -31.045 -15.848 -9.228 2.999 -1.692 H10 31V 47 31V H11 H11 H 0 1 N N N 40.832 -30.757 -13.402 -8.031 0.866 -1.967 H11 31V 48 31V H12 H12 H 0 1 N N N 31.370 -35.045 -2.174 8.378 0.313 1.419 H12 31V 49 31V H13 H13 H 0 1 N N N 37.079 -32.864 -11.935 -4.097 1.635 0.418 H13 31V 50 31V H14 H14 H 0 1 N N N 42.158 -28.343 -8.467 -4.500 -5.365 -1.572 H14 31V 51 31V H15 H15 H 0 1 N N N 41.605 -28.311 -10.176 -3.887 -4.156 -0.322 H15 31V 52 31V H16 H16 H 0 1 N N N 38.579 -31.513 -16.953 -8.608 4.536 0.127 H16 31V 53 31V H17 H17 H 0 1 N N N 36.588 -31.357 -13.173 -5.579 1.820 1.404 H17 31V 54 31V H18 H18 H 0 1 N N N 34.794 -33.514 -11.863 -1.471 2.209 0.228 H18 31V 55 31V H19 H19 H 0 1 N N N 35.576 -34.776 -10.852 -1.860 1.786 1.912 H19 31V 56 31V H20 H20 H 0 1 N N N 27.381 -31.417 -5.912 5.409 -2.017 2.933 H20 31V 57 31V H21 H21 H 0 1 N N N 29.077 -31.139 -6.434 5.079 -3.059 1.528 H21 31V 58 31V H22 H22 H 0 1 N N N 28.056 -32.337 -7.299 6.636 -3.182 2.382 H22 31V 59 31V H23 H23 H 0 1 N N N 27.581 -34.292 -3.958 7.315 0.630 -2.690 H23 31V 60 31V H24 H24 H 0 1 N N N 27.184 -35.109 -0.071 10.439 1.707 -2.990 H24 31V 61 31V H25 H25 H 0 1 N N N 26.438 -33.878 -1.145 11.124 0.129 -2.532 H25 31V 62 31V H26 H26 H 0 1 N N N 26.273 -35.625 -1.530 9.776 0.211 -3.691 H26 31V 63 # 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 31V C19 C20 DOUB Y N 1 31V C19 C18 SING Y N 2 31V C20 C21 SING Y N 3 31V C18 C17 DOUB Y N 4 31V C21 C16 DOUB Y N 5 31V C17 C16 SING Y N 6 31V C16 N4 SING N N 7 31V N4 N5 SING Y N 8 31V N4 C10 SING Y N 9 31V N5 C11 DOUB Y N 10 31V N3 C10 SING N N 11 31V N3 C9 SING N N 12 31V C8 C9 SING N N 13 31V C8 N SING N N 14 31V C10 C12 DOUB Y N 15 31V N1 N SING Y N 16 31V N1 N2 DOUB Y N 17 31V C9 O DOUB N N 18 31V N C7 SING Y N 19 31V C11 C12 SING Y N 20 31V C11 C13 SING N N 21 31V N2 C6 SING Y N 22 31V C14 C13 SING N N 23 31V C14 C15 SING N N 24 31V C13 C15 SING N N 25 31V C7 C6 DOUB Y N 26 31V C6 C4 SING N N 27 31V C4 C5 DOUB Y N 28 31V C4 C3 SING Y N 29 31V C5 C SING Y N 30 31V C26 O1 SING N N 31 31V C3 C2 DOUB Y N 32 31V C O1 SING N N 33 31V C C1 DOUB Y N 34 31V C2 C1 SING Y N 35 31V C1 N6 SING N N 36 31V N6 C24 SING Y N 37 31V N6 C22 SING Y N 38 31V C24 C23 DOUB Y N 39 31V C22 N7 DOUB Y N 40 31V C23 N7 SING Y N 41 31V C23 C25 SING N N 42 31V C2 H1 SING N N 43 31V C3 H2 SING N N 44 31V C5 H3 SING N N 45 31V C7 H4 SING N N 46 31V C12 H5 SING N N 47 31V C13 H6 SING N N 48 31V C15 H7 SING N N 49 31V C15 H8 SING N N 50 31V C18 H9 SING N N 51 31V C20 H10 SING N N 52 31V C21 H11 SING N N 53 31V C22 H12 SING N N 54 31V N3 H13 SING N N 55 31V C14 H14 SING N N 56 31V C14 H15 SING N N 57 31V C19 H16 SING N N 58 31V C17 H17 SING N N 59 31V C8 H18 SING N N 60 31V C8 H19 SING N N 61 31V C26 H20 SING N N 62 31V C26 H21 SING N N 63 31V C26 H22 SING N N 64 31V C24 H23 SING N N 65 31V C25 H24 SING N N 66 31V C25 H25 SING N N 67 31V C25 H26 SING N N 68 # 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 31V SMILES ACDLabs 12.01 "O=C(Nc2cc(nn2c1ccccc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c5)c6" 31V InChI InChI 1.03 "InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)" 31V InChIKey InChI 1.03 FQGDIYVVDKJSNC-UHFFFAOYSA-N 31V SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3" 31V SMILES CACTVS 3.385 "COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3" 31V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6" 31V SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6" # 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 31V "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide" 31V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(5-cyclopropyl-2-phenyl-pyrazol-3-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 31V "Create component" 2014-05-22 RCSB 31V "Initial release" 2014-06-18 RCSB 31V "Modify descriptor" 2014-09-05 RCSB #