data_G6A # _chem_comp.id G6A _chem_comp.name "N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-26 _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 347.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G6A _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 3E92 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 G6A C26 C26 C 0 1 N N N 48.901 34.813 30.481 7.863 -1.925 -0.753 C26 G6A 1 G6A C23 C23 C 0 1 N N N 37.132 26.514 36.233 -7.868 -1.461 -0.455 C23 G6A 2 G6A C22 C22 C 0 1 N N N 38.264 27.171 36.954 -7.725 -1.235 1.052 C22 G6A 3 G6A C19 C19 C 0 1 N N N 38.519 26.357 35.702 -6.503 -1.626 0.217 C19 G6A 4 G6A C25 C25 C 0 1 Y N N 47.528 34.847 31.169 6.693 -1.171 -0.176 C25 G6A 5 G6A O21 O21 O 0 1 Y N N 46.635 33.893 30.975 5.435 -1.174 -0.650 O21 G6A 6 G6A N24 N24 N 0 1 Y N N 46.990 35.743 32.032 6.716 -0.404 0.878 N24 G6A 7 G6A N20 N20 N 0 1 Y N N 45.827 35.362 32.369 5.541 0.079 1.085 N20 G6A 8 G6A C18 C18 C 0 1 Y N N 45.547 34.189 31.729 4.720 -0.371 0.164 C18 G6A 9 G6A C15 C15 C 0 1 Y N N 44.301 33.407 31.836 3.281 -0.059 0.045 C15 G6A 10 G6A C12 C12 C 0 1 Y N N 43.213 33.802 32.620 2.529 -0.617 -0.991 C12 G6A 11 G6A C6 C6 C 0 1 Y N N 42.087 32.984 32.639 1.188 -0.325 -1.102 C6 G6A 12 G6A C10 C10 C 0 1 Y N N 44.210 32.203 31.116 2.671 0.791 0.971 C10 G6A 13 G6A C5 C5 C 0 1 Y N N 43.076 31.371 31.184 1.330 1.081 0.859 C5 G6A 14 G6A C11 C11 C 0 1 N N N 43.036 30.067 30.425 0.672 1.997 1.857 C11 G6A 15 G6A C2 C2 C 0 1 Y N N 41.990 31.788 31.947 0.581 0.528 -0.180 C2 G6A 16 G6A C1 C1 C 0 1 Y N N 40.750 30.951 32.047 -0.864 0.842 -0.300 C1 G6A 17 G6A C3 C3 C 0 1 Y N N 40.645 30.043 33.117 -1.814 -0.146 -0.061 C3 G6A 18 G6A C7 C7 C 0 1 Y N N 39.521 29.201 33.298 -3.169 0.157 -0.175 C7 G6A 19 G6A C13 C13 C 0 1 N N N 39.549 28.286 34.481 -4.186 -0.887 0.078 C13 G6A 20 G6A O17 O17 O 0 1 N N N 40.402 28.483 35.364 -3.840 -2.010 0.386 O17 G6A 21 G6A N16 N16 N 0 1 N N N 38.585 27.297 34.601 -5.496 -0.592 -0.034 N16 G6A 22 G6A C14 C14 C 0 1 Y N N 38.460 29.323 32.361 -3.565 1.448 -0.529 C14 G6A 23 G6A C8 C8 C 0 1 Y N N 38.545 30.229 31.301 -2.616 2.423 -0.766 C8 G6A 24 G6A C4 C4 C 0 1 Y N N 39.693 31.046 31.133 -1.272 2.130 -0.648 C4 G6A 25 G6A C9 C9 C 0 1 N N N 39.783 32.054 29.989 -0.244 3.202 -0.902 C9 G6A 26 G6A H26 H26 H 0 1 N N N 48.765 34.805 29.390 8.369 -1.301 -1.490 H26 G6A 27 G6A H26A H26A H 0 0 N N N 49.479 35.703 30.772 8.559 -2.182 0.045 H26A G6A 28 G6A H26B H26B H 0 0 N N N 49.443 33.907 30.789 7.506 -2.837 -1.232 H26B G6A 29 G6A H23 H23 H 0 1 N N N 36.411 25.758 36.577 -8.381 -2.365 -0.781 H23 G6A 30 G6A H23A H23A H 0 0 N N N 36.167 26.844 35.821 -8.017 -0.583 -1.083 H23A G6A 31 G6A H22 H22 H 0 1 N N N 38.460 28.229 37.183 -7.779 -0.208 1.414 H22 G6A 32 G6A H22A H22A H 0 0 N N N 38.648 27.185 37.985 -8.143 -1.991 1.716 H22A G6A 33 G6A H19 H19 H 0 1 N N N 39.192 25.530 35.432 -6.119 -2.639 0.332 H19 G6A 34 G6A H12 H12 H 0 1 N N N 43.245 34.716 33.195 2.999 -1.277 -1.705 H12 G6A 35 G6A H6 H6 H 0 1 N N N 41.239 33.300 33.228 0.606 -0.756 -1.903 H6 G6A 36 G6A H10 H10 H 0 1 N N N 45.038 31.906 30.489 3.251 1.219 1.775 H10 G6A 37 G6A H11 H11 H 0 1 N N N 43.026 30.271 29.344 0.815 3.033 1.549 H11 G6A 38 G6A H11A H11A H 0 0 N N N 43.924 29.469 30.677 -0.394 1.777 1.905 H11A G6A 39 G6A H11B H11B H 0 0 N N N 42.128 29.510 30.701 1.119 1.845 2.840 H11B G6A 40 G6A H3 H3 H 0 1 N N N 41.455 29.986 33.829 -1.502 -1.143 0.212 H3 G6A 41 G6A HN16 HN16 H 0 0 N N N 37.892 27.228 33.883 -5.773 0.305 -0.280 HN16 G6A 42 G6A H14 H14 H 0 1 N N N 37.578 28.709 32.469 -4.615 1.685 -0.619 H14 G6A 43 G6A H8 H8 H 0 1 N N N 37.727 30.309 30.601 -2.927 3.421 -1.040 H8 G6A 44 G6A H9 H9 H 0 1 N N N 39.805 33.074 30.399 -0.041 3.265 -1.971 H9 G6A 45 G6A H9A H9A H 0 1 N N N 40.701 31.872 29.411 -0.623 4.160 -0.547 H9A G6A 46 G6A H9B H9B H 0 1 N N N 38.908 31.942 29.332 0.676 2.955 -0.372 H9B G6A 47 # 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 G6A C26 C25 SING N N 1 G6A C23 C22 SING N N 2 G6A C23 C19 SING N N 3 G6A C22 C19 SING N N 4 G6A C19 N16 SING N N 5 G6A C25 O21 SING Y N 6 G6A C25 N24 DOUB Y N 7 G6A O21 C18 SING Y N 8 G6A N24 N20 SING Y N 9 G6A N20 C18 DOUB Y N 10 G6A C18 C15 SING Y N 11 G6A C15 C12 DOUB Y N 12 G6A C15 C10 SING Y N 13 G6A C12 C6 SING Y N 14 G6A C6 C2 DOUB Y N 15 G6A C10 C5 DOUB Y N 16 G6A C5 C11 SING N N 17 G6A C5 C2 SING Y N 18 G6A C2 C1 SING Y N 19 G6A C1 C3 DOUB Y N 20 G6A C1 C4 SING Y N 21 G6A C3 C7 SING Y N 22 G6A C7 C13 SING N N 23 G6A C7 C14 DOUB Y N 24 G6A C13 O17 DOUB N N 25 G6A C13 N16 SING N N 26 G6A C14 C8 SING Y N 27 G6A C8 C4 DOUB Y N 28 G6A C4 C9 SING N N 29 G6A C26 H26 SING N N 30 G6A C26 H26A SING N N 31 G6A C26 H26B SING N N 32 G6A C23 H23 SING N N 33 G6A C23 H23A SING N N 34 G6A C22 H22 SING N N 35 G6A C22 H22A SING N N 36 G6A C19 H19 SING N N 37 G6A C12 H12 SING N N 38 G6A C6 H6 SING N N 39 G6A C10 H10 SING N N 40 G6A C11 H11 SING N N 41 G6A C11 H11A SING N N 42 G6A C11 H11B SING N N 43 G6A C3 H3 SING N N 44 G6A N16 HN16 SING N N 45 G6A C14 H14 SING N N 46 G6A C8 H8 SING N N 47 G6A C9 H9 SING N N 48 G6A C9 H9A SING N N 49 G6A C9 H9B SING N N 50 # 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 G6A SMILES ACDLabs 10.04 "O=C(NC1CC1)c2cc(c(cc2)C)c4c(cc(c3nnc(o3)C)cc4)C" G6A SMILES_CANONICAL CACTVS 3.341 "Cc1oc(nn1)c2ccc(c(C)c2)c3cc(ccc3C)C(=O)NC4CC4" G6A SMILES CACTVS 3.341 "Cc1oc(nn1)c2ccc(c(C)c2)c3cc(ccc3C)C(=O)NC4CC4" G6A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2C)c3nnc(o3)C)C(=O)NC4CC4" G6A SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1c2ccc(cc2C)c3nnc(o3)C)C(=O)NC4CC4" G6A InChI InChI 1.03 "InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)" G6A InChIKey InChI 1.03 UBVTVSINEVHYSY-UHFFFAOYSA-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 G6A "SYSTEMATIC NAME" ACDLabs 10.04 "N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide" G6A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]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 G6A "Create component" 2008-08-26 PDBJ G6A "Modify aromatic_flag" 2011-06-04 RCSB G6A "Modify descriptor" 2011-06-04 RCSB #