data_5TQ
# 
_chem_comp.id                                    5TQ 
_chem_comp.name                                  "4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 F N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-30 
_chem_comp.pdbx_modified_date                    2016-03-18 
_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                        304.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5TQ 
_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        5EWY 
_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 
5TQ N12  N1  N 0 1 N N N 21.880 32.541 22.234 1.522  0.028  -0.103 N12  5TQ 1  
5TQ C13  C1  C 0 1 N N N 22.319 31.285 22.274 1.577  -1.237 -0.854 C13  5TQ 2  
5TQ C15  C2  C 0 1 N N N 20.472 32.855 22.644 2.684  0.873  -0.409 C15  5TQ 3  
5TQ C17  C3  C 0 1 N N N 18.849 31.919 20.913 5.166  1.079  -0.212 C17  5TQ 4  
5TQ C01  C4  C 0 1 Y N N 27.215 35.065 20.516 -4.636 0.158  0.223  C01  5TQ 5  
5TQ C02  C5  C 0 1 Y N N 26.812 36.393 20.532 -4.777 1.529  0.165  C02  5TQ 6  
5TQ C03  C6  C 0 1 Y N N 25.517 36.757 20.877 -3.667 2.349  -0.014 C03  5TQ 7  
5TQ C04  C7  C 0 1 Y N N 24.597 35.767 21.203 -2.414 1.818  -0.132 C04  5TQ 8  
5TQ C05  C8  C 0 1 Y N N 24.981 34.413 21.224 -2.243 0.433  -0.077 C05  5TQ 9  
5TQ C06  C9  C 0 1 Y N N 26.296 34.070 20.865 -3.366 -0.403 0.101  C06  5TQ 10 
5TQ C07  C10 C 0 1 N N N 26.705 32.671 20.896 -3.144 -1.852 0.152  C07  5TQ 11 
5TQ C08  C11 C 0 1 N N N 24.048 33.365 21.558 -0.914 -0.181 -0.201 C08  5TQ 12 
5TQ C09  C12 C 0 1 N N N 24.531 32.028 21.550 -0.796 -1.515 -0.141 C09  5TQ 13 
5TQ N10  N2  N 0 1 N N N 25.804 31.719 21.204 -1.893 -2.326 0.029  N10  5TQ 14 
5TQ C11  C13 C 0 1 N N N 22.712 33.565 21.934 0.270  0.729  -0.399 C11  5TQ 15 
5TQ C14  C14 C 0 1 N N N 23.590 30.970 21.894 0.549  -2.194 -0.256 C14  5TQ 16 
5TQ C16  C15 C 0 1 N N N 19.427 31.799 22.309 3.956  0.198  0.107  C16  5TQ 17 
5TQ C18  C16 C 0 1 N N N 19.671 31.139 19.910 6.419  0.414  0.296  C18  5TQ 18 
5TQ O19  O1  O 0 1 N N N 27.878 32.340 20.585 -4.081 -2.616 0.305  O19  5TQ 19 
5TQ F20  F1  F 0 1 N N N 27.703 37.334 20.213 -6.004 2.081  0.282  F20  5TQ 20 
5TQ O21  O2  O 0 1 N N N 19.083 30.381 19.095 6.352  -0.655 0.856  O21  5TQ 21 
5TQ O22  O3  O 0 1 N N N 20.907 31.254 19.913 7.611  1.009  0.127  O22  5TQ 22 
5TQ H131 H1  H 0 0 N N N 21.647 30.699 21.631 1.341  -1.052 -1.902 H131 5TQ 23 
5TQ H151 H2  H 0 0 N N N 20.464 33.002 23.734 2.758  1.012  -1.488 H151 5TQ 24 
5TQ H152 H3  H 0 0 N N N 20.177 33.790 22.145 2.565  1.843  0.075  H152 5TQ 25 
5TQ H172 H4  H 0 0 N N N 18.837 32.979 20.620 5.240  1.217  -1.291 H172 5TQ 26 
5TQ H171 H5  H 0 0 N N N 17.821 31.528 20.916 5.048  2.048  0.272  H171 5TQ 27 
5TQ H011 H6  H 0 0 N N N 28.225 34.803 20.238 -5.501 -0.474 0.362  H011 5TQ 28 
5TQ H031 H7  H 0 0 N N N 25.228 37.797 20.892 -3.798 3.420  -0.058 H031 5TQ 29 
5TQ H041 H8  H 0 0 N N N 23.580 36.039 21.442 -1.561 2.465  -0.271 H041 5TQ 30 
5TQ H1   H9  H 0 1 N N N 26.082 30.759 21.177 -1.757 -3.285 0.061  H1   5TQ 31 
5TQ H111 H10 H 0 0 N N N 22.739 34.208 22.826 0.175  1.589  0.263  H111 5TQ 32 
5TQ H141 H11 H 0 0 N N N 23.505 30.321 21.010 0.456  -3.071 -0.897 H141 5TQ 33 
5TQ H161 H12 H 0 0 N N N 18.603 31.887 23.032 3.882  0.060  1.186  H161 5TQ 34 
5TQ H162 H13 H 0 0 N N N 19.895 30.808 22.405 4.075  -0.771 -0.377 H162 5TQ 35 
5TQ H2   H14 H 0 1 N N N 21.279 30.702 19.235 8.386  0.544  0.470  H2   5TQ 36 
5TQ H3   H15 H 0 1 N N N 22.213 30.950 23.316 2.574  -1.670 -0.773 H3   5TQ 37 
5TQ H4   H16 H 0 1 N N N 22.239 34.109 21.103 0.288  1.074  -1.433 H4   5TQ 38 
5TQ H5   H17 H 0 1 N N N 24.038 30.404 22.724 0.880  -2.508 0.734  H5   5TQ 39 
# 
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 
5TQ O21 C18  DOUB N N 1  
5TQ C18 O22  SING N N 2  
5TQ C18 C17  SING N N 3  
5TQ F20 C02  SING N N 4  
5TQ C01 C02  DOUB Y N 5  
5TQ C01 C06  SING Y N 6  
5TQ C02 C03  SING Y N 7  
5TQ O19 C07  DOUB N N 8  
5TQ C06 C07  SING N N 9  
5TQ C06 C05  DOUB Y N 10 
5TQ C03 C04  DOUB Y N 11 
5TQ C07 N10  SING N N 12 
5TQ C17 C16  SING N N 13 
5TQ C04 C05  SING Y N 14 
5TQ N10 C09  SING N N 15 
5TQ C05 C08  SING N N 16 
5TQ C09 C08  DOUB N N 17 
5TQ C09 C14  SING N N 18 
5TQ C08 C11  SING N N 19 
5TQ C14 C13  SING N N 20 
5TQ C11 N12  SING N N 21 
5TQ N12 C13  SING N N 22 
5TQ N12 C15  SING N N 23 
5TQ C16 C15  SING N N 24 
5TQ C13 H131 SING N N 25 
5TQ C15 H151 SING N N 26 
5TQ C15 H152 SING N N 27 
5TQ C17 H172 SING N N 28 
5TQ C17 H171 SING N N 29 
5TQ C01 H011 SING N N 30 
5TQ C03 H031 SING N N 31 
5TQ C04 H041 SING N N 32 
5TQ N10 H1   SING N N 33 
5TQ C11 H111 SING N N 34 
5TQ C14 H141 SING N N 35 
5TQ C16 H161 SING N N 36 
5TQ C16 H162 SING N N 37 
5TQ O22 H2   SING N N 38 
5TQ C13 H3   SING N N 39 
5TQ C11 H4   SING N N 40 
5TQ C14 H5   SING N N 41 
# 
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 
5TQ InChI            InChI                1.03  "InChI=1S/C16H17FN2O3/c17-10-3-4-11-12(8-10)16(22)18-14-5-7-19(9-13(11)14)6-1-2-15(20)21/h3-4,8H,1-2,5-7,9H2,(H,18,22)(H,20,21)" 
5TQ InChIKey         InChI                1.03  HXURHTYUPWDBOT-UHFFFAOYSA-N                                                                                                      
5TQ SMILES_CANONICAL CACTVS               3.385 "OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2"                                                                                        
5TQ SMILES           CACTVS               3.385 "OC(=O)CCCN1CCC2=C(C1)c3ccc(F)cc3C(=O)N2"                                                                                        
5TQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O"                                                                                        
5TQ SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1F)C(=O)NC3=C2CN(CC3)CCCC(=O)O"                                                                                        
# 
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 
5TQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(8-fluoranyl-6-oxidanylidene-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-2-yl)butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5TQ "Create component" 2015-11-30 RCSB 
5TQ "Initial release"  2016-03-23 RCSB 
# 
