data_8WG # _chem_comp.id 8WG _chem_comp.name "N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-10 _chem_comp.pdbx_modified_date 2018-04-20 _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 411.888 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WG _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 5V3H _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 8WG C2 C1 C 0 1 Y N N -47.346 -16.656 24.058 -8.283 0.920 0.010 C2 8WG 1 8WG C3 C2 C 0 1 Y N N -47.165 -16.578 22.679 -7.688 0.883 -1.238 C3 8WG 2 8WG C4 C3 C 0 1 Y N N -45.884 -16.597 22.142 -6.633 0.022 -1.475 C4 8WG 3 8WG C5 C4 C 0 1 Y N N -44.769 -16.684 22.970 -6.172 -0.802 -0.465 C5 8WG 4 8WG C6 C5 C 0 1 N N N -43.388 -16.714 22.350 -5.022 -1.741 -0.724 C6 8WG 5 8WG C8 C6 C 0 1 Y N N -41.436 -15.953 23.717 -2.810 -1.507 0.436 C8 8WG 6 8WG CL1 CL1 CL 0 0 N N N -48.961 -16.637 24.720 -9.608 2.001 0.308 CL1 8WG 7 8WG N7 N1 N 0 1 Y N N -42.422 -15.718 22.831 -3.760 -1.064 -0.414 N7 8WG 8 8WG C9 C7 C 0 1 Y N N -40.725 -14.816 23.878 -1.807 -0.599 0.443 C9 8WG 9 8WG C10 C8 C 0 1 N N N -39.541 -14.681 24.812 -0.540 -0.683 1.255 C10 8WG 10 8WG N11 N2 N 0 1 N N N -38.253 -14.767 24.102 0.491 -1.387 0.481 N11 8WG 11 8WG C12 C9 C 0 1 N N N -37.101 -14.607 25.011 1.662 -1.699 1.322 C12 8WG 12 8WG C13 C10 C 0 1 N N N -36.371 -13.899 23.873 2.551 -1.298 0.137 C13 8WG 13 8WG C14 C11 C 0 1 N N N -37.804 -13.546 23.416 1.344 -0.434 -0.254 C14 8WG 14 8WG N15 N3 N 0 1 N N N -35.594 -12.707 24.249 3.741 -0.531 0.512 N15 8WG 15 8WG C16 C12 C 0 1 N N N -34.271 -12.565 23.977 4.830 -0.543 -0.283 C16 8WG 16 8WG O17 O1 O 0 1 N N N -33.630 -13.426 23.400 4.823 -1.191 -1.312 O17 8WG 17 8WG C18 C13 C 0 1 Y N N -33.573 -11.323 24.354 6.028 0.229 0.095 C18 8WG 18 8WG C19 C14 C 0 1 Y N N -32.432 -10.910 23.755 7.188 0.305 -0.622 C19 8WG 19 8WG N20 N4 N 0 1 Y N N -32.079 -9.751 24.315 8.022 1.108 0.069 N20 8WG 20 8WG N21 N5 N 0 1 Y N N -33.047 -9.449 25.282 7.334 1.514 1.220 N21 8WG 21 8WG N22 N6 N 0 1 Y N N -33.918 -10.403 25.276 6.161 0.982 1.201 N22 8WG 22 8WG C23 C15 C 0 1 N N N -30.903 -8.986 23.924 9.386 1.484 -0.312 C23 8WG 23 8WG C24 C16 C 0 1 N N N -30.961 -7.478 24.183 10.516 0.527 0.073 C24 8WG 24 8WG C25 C17 C 0 1 N N N -30.040 -8.373 25.016 10.077 0.644 -1.388 C25 8WG 25 8WG C26 C18 C 0 1 Y N N -41.301 -13.849 23.045 -2.153 0.432 -0.438 C26 8WG 26 8WG N27 N7 N 0 1 Y N N -42.308 -14.388 22.415 -3.326 0.157 -0.947 N27 8WG 27 8WG C28 C19 C 0 1 Y N N -44.948 -16.768 24.342 -6.766 -0.765 0.783 C28 8WG 28 8WG C29 C20 C 0 1 Y N N -46.229 -16.750 24.884 -7.825 0.092 1.019 C29 8WG 29 8WG H1 H1 H 0 1 N N N -48.022 -16.503 22.026 -8.048 1.526 -2.028 H1 8WG 30 8WG H2 H2 H 0 1 N N N -45.752 -16.544 21.071 -6.168 -0.007 -2.450 H2 8WG 31 8WG H3 H3 H 0 1 N N N -43.507 -16.565 21.267 -5.125 -2.624 -0.094 H3 8WG 32 8WG H4 H4 H 0 1 N N N -42.961 -17.710 22.539 -5.026 -2.039 -1.773 H4 8WG 33 8WG H5 H5 H 0 1 N N N -41.246 -16.892 24.215 -2.846 -2.420 1.011 H5 8WG 34 8WG H6 H6 H 0 1 N N N -39.600 -13.707 25.319 -0.193 0.323 1.492 H6 8WG 35 8WG H7 H7 H 0 1 N N N -39.587 -15.487 25.559 -0.736 -1.227 2.178 H7 8WG 36 8WG H9 H9 H 0 1 N N N -36.638 -15.552 25.333 1.765 -1.040 2.185 H9 8WG 37 8WG H10 H10 H 0 1 N N N -37.297 -13.976 25.891 1.738 -2.754 1.586 H10 8WG 38 8WG H11 H11 H 0 1 N N N -35.852 -14.585 23.188 2.764 -2.112 -0.556 H11 8WG 39 8WG H12 H12 H 0 1 N N N -38.202 -12.611 23.836 1.151 -0.417 -1.326 H12 8WG 40 8WG H13 H13 H 0 1 N N N -37.952 -13.551 22.326 1.362 0.562 0.188 H13 8WG 41 8WG H14 H14 H 0 1 N N N -36.063 -11.965 24.728 3.746 -0.014 1.333 H14 8WG 42 8WG H15 H15 H 0 1 N N N -31.903 -11.425 22.967 7.397 -0.185 -1.561 H15 8WG 43 8WG H16 H16 H 0 1 N N N -30.378 -9.297 23.009 9.602 2.553 -0.291 H16 8WG 44 8WG H17 H17 H 0 1 N N N -30.534 -6.776 23.452 11.476 0.966 0.347 H17 8WG 45 8WG H18 H18 H 0 1 N N N -31.856 -7.031 24.640 10.245 -0.382 0.609 H18 8WG 46 8WG H19 H19 H 0 1 N N N -30.272 -8.567 26.074 9.517 -0.189 -1.813 H19 8WG 47 8WG H20 H20 H 0 1 N N N -28.950 -8.312 24.885 10.747 1.160 -2.075 H20 8WG 48 8WG H21 H21 H 0 1 N N N -40.967 -12.827 22.941 -1.559 1.307 -0.653 H21 8WG 49 8WG H22 H22 H 0 1 N N N -44.090 -16.848 24.993 -6.405 -1.408 1.571 H22 8WG 50 8WG H23 H23 H 0 1 N N N -46.358 -16.809 25.955 -8.291 0.118 1.993 H23 8WG 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 8WG C4 C3 DOUB Y N 1 8WG C4 C5 SING Y N 2 8WG C6 N7 SING N N 3 8WG C6 C5 SING N N 4 8WG N27 N7 SING Y N 5 8WG N27 C26 DOUB Y N 6 8WG C3 C2 SING Y N 7 8WG N7 C8 SING Y N 8 8WG C5 C28 DOUB Y N 9 8WG C26 C9 SING Y N 10 8WG O17 C16 DOUB N N 11 8WG C14 C13 SING N N 12 8WG C14 N11 SING N N 13 8WG C8 C9 DOUB Y N 14 8WG C19 N20 SING Y N 15 8WG C19 C18 DOUB Y N 16 8WG C13 N15 SING N N 17 8WG C13 C12 SING N N 18 8WG C9 C10 SING N N 19 8WG C23 C24 SING N N 20 8WG C23 N20 SING N N 21 8WG C23 C25 SING N N 22 8WG C16 N15 SING N N 23 8WG C16 C18 SING N N 24 8WG C2 CL1 SING N N 25 8WG C2 C29 DOUB Y N 26 8WG N11 C10 SING N N 27 8WG N11 C12 SING N N 28 8WG C24 C25 SING N N 29 8WG N20 N21 SING Y N 30 8WG C28 C29 SING Y N 31 8WG C18 N22 SING Y N 32 8WG N22 N21 DOUB Y N 33 8WG C3 H1 SING N N 34 8WG C4 H2 SING N N 35 8WG C6 H3 SING N N 36 8WG C6 H4 SING N N 37 8WG C8 H5 SING N N 38 8WG C10 H6 SING N N 39 8WG C10 H7 SING N N 40 8WG C12 H9 SING N N 41 8WG C12 H10 SING N N 42 8WG C13 H11 SING N N 43 8WG C14 H12 SING N N 44 8WG C14 H13 SING N N 45 8WG N15 H14 SING N N 46 8WG C19 H15 SING N N 47 8WG C23 H16 SING N N 48 8WG C24 H17 SING N N 49 8WG C24 H18 SING N N 50 8WG C25 H19 SING N N 51 8WG C25 H20 SING N N 52 8WG C26 H21 SING N N 53 8WG C28 H22 SING N N 54 8WG C29 H23 SING N N 55 # 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 8WG SMILES ACDLabs 12.01 "c1(Cl)ccc(cc1)Cn5cc(CN4CC(NC(c2nnn(c2)C3CC3)=O)C4)cn5" 8WG InChI InChI 1.03 "InChI=1S/C20H22ClN7O/c21-16-3-1-14(2-4-16)9-27-10-15(7-22-27)8-26-11-17(12-26)23-20(29)19-13-28(25-24-19)18-5-6-18/h1-4,7,10,13,17-18H,5-6,8-9,11-12H2,(H,23,29)" 8WG InChIKey InChI 1.03 MOWCUCXGYVJUHU-UHFFFAOYSA-N 8WG SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1" 8WG SMILES CACTVS 3.385 "Clc1ccc(Cn2cc(CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)cn2)cc1" 8WG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)Cl" 8WG SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1Cn2cc(cn2)CN3CC(C3)NC(=O)c4cn(nn4)C5CC5)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 8WG "SYSTEMATIC NAME" ACDLabs 12.01 "N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide" 8WG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[1-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]methyl]azetidin-3-yl]-1-cyclopropyl-1,2,3-triazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8WG "Create component" 2017-03-10 RCSB 8WG "Initial release" 2018-04-25 RCSB #