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 
# 
