data_J9E
# 
_chem_comp.id                                    J9E 
_chem_comp.name                                  "4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 F2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-12-05 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        346.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J9E 
_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        6AJJ 
_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 
J9E C02 C1  C 0 1 N N N 8.003 5.120 17.278 -0.390 -0.991 -0.319 C02 J9E 1  
J9E C04 C2  C 0 1 N N N 8.078 6.432 19.309 1.954  -0.493 -0.758 C04 J9E 2  
J9E C05 C3  C 0 1 N N N 7.673 7.830 19.695 2.690  0.484  -1.677 C05 J9E 3  
J9E C06 C4  C 0 1 N N N 8.311 8.100 21.027 4.152  0.054  -1.812 C06 J9E 4  
J9E C07 C5  C 0 1 N N N 7.494 7.345 22.026 4.814  0.054  -0.433 C07 J9E 5  
J9E C08 C6  C 0 1 N N N 6.233 8.118 22.287 4.749  1.461  0.164  C08 J9E 6  
J9E C09 C7  C 0 1 N N N 5.700 7.699 23.642 5.411  1.461  1.544  C09 J9E 7  
J9E C10 C8  C 0 1 N N N 6.755 7.909 24.712 6.873  1.030  1.408  C10 J9E 8  
J9E C11 C9  C 0 1 N N N 8.062 7.224 24.370 6.937  -0.377 0.812  C11 J9E 9  
J9E C12 C10 C 0 1 N N N 8.559 7.698 23.027 6.276  -0.377 -0.568 C12 J9E 10 
J9E C13 C11 C 0 1 N N N 7.292 5.887 21.679 4.077  -0.924 0.486  C13 J9E 11 
J9E C14 C12 C 0 1 N N N 7.970 5.408 20.411 2.615  -0.493 0.621  C14 J9E 12 
J9E C15 C13 C 0 1 Y N N 7.337 4.641 16.006 -1.793 -0.577 -0.183 C15 J9E 13 
J9E C16 C14 C 0 1 Y N N 6.268 5.216 15.370 -2.831 -1.397 0.130  C16 J9E 14 
J9E C17 C15 C 0 1 Y N N 5.999 4.457 14.231 -4.007 -0.612 0.162  C17 J9E 15 
J9E C18 C16 C 0 1 Y N N 5.044 4.520 13.205 -5.355 -0.907 0.423  C18 J9E 16 
J9E C20 C17 C 0 1 Y N N 5.041 3.599 12.202 -6.289 0.090  0.378  C20 J9E 17 
J9E C21 C18 C 0 1 Y N N 5.991 2.610 12.218 -5.917 1.395  0.075  C21 J9E 18 
J9E C23 C19 C 0 1 Y N N 6.936 2.524 13.210 -4.598 1.707  -0.186 C23 J9E 19 
J9E C24 C20 C 0 1 Y N N 6.916 3.481 14.230 -3.629 0.710  -0.145 C24 J9E 20 
J9E F19 F1  F 0 1 N N N 4.108 5.473 13.151 -5.727 -2.171 0.717  F19 J9E 21 
J9E F22 F2  F 0 1 N N N 5.980 1.702 11.227 -6.855 2.366  0.034  F22 J9E 22 
J9E N03 N1  N 0 1 N N N 7.314 6.024 18.160 0.554  -0.081 -0.628 N03 J9E 23 
J9E N25 N2  N 0 1 Y N N 7.721 3.608 15.305 -2.269 0.711  -0.347 N25 J9E 24 
J9E O01 O1  O 0 1 N N N 9.082 4.758 17.536 -0.080 -2.155 -0.147 O01 J9E 25 
J9E H1  H1  H 0 1 N N N 9.136 6.474 19.012 2.000  -1.496 -1.183 H1  J9E 26 
J9E H2  H2  H 0 1 N N N 8.033 8.551 18.947 2.219  0.485  -2.659 H2  J9E 27 
J9E H3  H3  H 0 1 N N N 6.578 7.901 19.775 2.645  1.487  -1.252 H3  J9E 28 
J9E H4  H4  H 0 1 N N N 9.351 7.743 21.034 4.198  -0.948 -2.237 H4  J9E 29 
J9E H5  H5  H 0 1 N N N 8.292 9.177 21.251 4.677  0.751  -2.466 H5  J9E 30 
J9E H6  H6  H 0 1 N N N 6.450 9.196 22.288 5.274  2.158  -0.490 H6  J9E 31 
J9E H7  H7  H 0 1 N N N 5.490 7.894 21.508 3.708  1.768  0.261  H7  J9E 32 
J9E H8  H8  H 0 1 N N N 4.812 8.302 23.885 5.365  2.463  1.969  H8  J9E 33 
J9E H9  H9  H 0 1 N N N 5.423 6.635 23.610 4.886  0.764  2.198  H9  J9E 34 
J9E H10 H10 H 0 1 N N N 6.939 8.988 24.821 7.398  1.727  0.754  H10 J9E 35 
J9E H11 H11 H 0 1 N N N 6.381 7.503 25.663 7.344  1.030  2.391  H11 J9E 36 
J9E H12 H12 H 0 1 N N N 7.905 6.136 24.336 7.979  -0.683 0.715  H12 J9E 37 
J9E H13 H13 H 0 1 N N N 8.810 7.463 25.140 6.413  -1.073 1.466  H13 J9E 38 
J9E H14 H14 H 0 1 N N N 9.502 7.193 22.772 6.321  -1.379 -0.993 H14 J9E 39 
J9E H15 H15 H 0 1 N N N 8.718 8.786 23.044 6.800  0.320  -1.222 H15 J9E 40 
J9E H16 H16 H 0 1 N N N 6.211 5.713 21.570 4.123  -1.926 0.061  H16 J9E 41 
J9E H17 H17 H 0 1 N N N 7.677 5.285 22.515 4.549  -0.924 1.469  H17 J9E 42 
J9E H18 H18 H 0 1 N N N 7.399 4.551 20.024 2.570  0.509  1.046  H18 J9E 43 
J9E H19 H19 H 0 1 N N N 8.988 5.082 20.672 2.091  -1.190 1.276  H19 J9E 44 
J9E H20 H20 H 0 1 N N N 5.732 6.096 15.692 -2.768 -2.459 0.320  H20 J9E 45 
J9E H21 H21 H 0 1 N N N 4.307 3.646 11.411 -7.325 -0.139 0.579  H21 J9E 46 
J9E H22 H22 H 0 1 N N N 7.676 1.737 13.203 -4.319 2.724  -0.421 H22 J9E 47 
J9E H23 H23 H 0 1 N N N 6.382 6.342 17.989 0.307  0.847  -0.766 H23 J9E 48 
J9E H24 H24 H 0 1 N N N 8.489 3.008 15.529 -1.732 1.488  -0.569 H24 J9E 49 
# 
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 
J9E F22 C21 SING N N 1  
J9E C20 C21 SING Y N 2  
J9E C20 C18 DOUB Y N 3  
J9E C21 C23 DOUB Y N 4  
J9E F19 C18 SING N N 5  
J9E C18 C17 SING Y N 6  
J9E C23 C24 SING Y N 7  
J9E C24 C17 DOUB Y N 8  
J9E C24 N25 SING Y N 9  
J9E C17 C16 SING Y N 10 
J9E N25 C15 SING Y N 11 
J9E C16 C15 DOUB Y N 12 
J9E C15 C02 SING N N 13 
J9E C02 O01 DOUB N N 14 
J9E C02 N03 SING N N 15 
J9E N03 C04 SING N N 16 
J9E C04 C05 SING N N 17 
J9E C04 C14 SING N N 18 
J9E C05 C06 SING N N 19 
J9E C14 C13 SING N N 20 
J9E C06 C07 SING N N 21 
J9E C13 C07 SING N N 22 
J9E C07 C08 SING N N 23 
J9E C07 C12 SING N N 24 
J9E C08 C09 SING N N 25 
J9E C12 C11 SING N N 26 
J9E C09 C10 SING N N 27 
J9E C11 C10 SING N N 28 
J9E C04 H1  SING N N 29 
J9E C05 H2  SING N N 30 
J9E C05 H3  SING N N 31 
J9E C06 H4  SING N N 32 
J9E C06 H5  SING N N 33 
J9E C08 H6  SING N N 34 
J9E C08 H7  SING N N 35 
J9E C09 H8  SING N N 36 
J9E C09 H9  SING N N 37 
J9E C10 H10 SING N N 38 
J9E C10 H11 SING N N 39 
J9E C11 H12 SING N N 40 
J9E C11 H13 SING N N 41 
J9E C12 H14 SING N N 42 
J9E C12 H15 SING N N 43 
J9E C13 H16 SING N N 44 
J9E C13 H17 SING N N 45 
J9E C14 H18 SING N N 46 
J9E C14 H19 SING N N 47 
J9E C16 H20 SING N N 48 
J9E C20 H21 SING N N 49 
J9E C23 H22 SING N N 50 
J9E N03 H23 SING N N 51 
J9E N25 H24 SING N N 52 
# 
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 
J9E SMILES           ACDLabs              12.01 "C(=O)(NC2CCC1(CCCCC1)CC2)c4cc3c(cc(cc3n4)F)F"                                                                                      
J9E InChI            InChI                1.03  "InChI=1S/C20H24F2N2O/c21-13-10-16(22)15-12-18(24-17(15)11-13)19(25)23-14-4-8-20(9-5-14)6-2-1-3-7-20/h10-12,14,24H,1-9H2,(H,23,25)" 
J9E InChIKey         InChI                1.03  FQMYGGFYZZTJBK-UHFFFAOYSA-N                                                                                                         
J9E SMILES_CANONICAL CACTVS               3.385 "Fc1cc(F)c2cc([nH]c2c1)C(=O)N[CH]3CC[C]4(CC[CH2]CC4)CC3"                                                                            
J9E SMILES           CACTVS               3.385 "Fc1cc(F)c2cc([nH]c2c1)C(=O)N[CH]3CC[C]4(CC[CH2]CC4)CC3"                                                                            
J9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(CCCCC4)CC3)F)F"                                                                                   
J9E SMILES           "OpenEye OEToolkits" 2.0.6 "c1c(cc(c2c1[nH]c(c2)C(=O)NC3CCC4(CCCCC4)CC3)F)F"                                                                                   
# 
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 
J9E "SYSTEMATIC NAME" ACDLabs              12.01 "4,6-difluoro-N-(spiro[5.5]undecan-3-yl)-1H-indole-2-carboxamide"           
J9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,6-bis(fluoranyl)-~{N}-spiro[5.5]undecan-3-yl-1~{H}-indole-2-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 
J9E "Create component" 2018-12-05 PDBJ 
J9E "Initial release"  2018-12-26 RCSB 
# 
