data_5TU
# 
_chem_comp.id                                    5TU 
_chem_comp.name                                  "4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-01 
_chem_comp.pdbx_modified_date                    2016-03-04 
_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                        242.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5TU 
_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        5F25 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5TU N1  N1  N 0 1 N N N -8.769 45.938 4.730 -5.421 -0.703 -0.884 N1  5TU 1  
5TU C4  C1  C 0 1 N N N -2.813 51.844 7.231 3.057  1.179  -0.300 C4  5TU 2  
5TU C5  C2  C 0 1 N N N -2.857 53.348 7.166 3.841  2.428  -0.612 C5  5TU 3  
5TU C6  C3  C 0 1 N N N -1.541 51.125 7.519 3.727  -0.023 -0.005 C6  5TU 4  
5TU C7  C4  C 0 1 Y N N -5.180 48.907 6.826 -0.495 0.022  0.013  C7  5TU 5  
5TU C8  C5  C 0 1 Y N N -6.445 49.440 7.112 -1.189 0.771  0.964  C8  5TU 6  
5TU C10 C6  C 0 1 Y N N -7.507 47.473 6.169 -3.268 0.021  0.023  C10 5TU 7  
5TU C13 C7  C 0 1 N N N -8.759 46.712 5.814 -4.744 0.021  0.029  C13 5TU 8  
5TU O1  O1  O 0 1 N N N -9.755 46.828 6.509 -5.349 0.673  0.858  O1  5TU 9  
5TU C9  C8  C 0 1 Y N N -7.603 48.725 6.790 -2.565 0.772  0.970  C9  5TU 10 
5TU C11 C9  C 0 1 Y N N -6.247 46.943 5.865 -2.572 -0.721 -0.935 C11 5TU 11 
5TU C12 C10 C 0 1 Y N N -5.090 47.663 6.182 -1.196 -0.724 -0.936 C12 5TU 12 
5TU C2  C11 C 0 1 N N N -3.938 49.694 7.112 0.987  0.022  0.007  C2  5TU 13 
5TU C1  C12 C 0 1 N N N -2.723 49.037 7.372 1.681  -1.135 0.279  C1  5TU 14 
5TU C3  C13 C 0 1 N N N -3.969 51.095 7.021 1.696  1.206  -0.295 C3  5TU 15 
5TU O   O2  O 0 1 N N N -0.480 51.765 7.702 4.947  -0.052 -0.003 O   5TU 16 
5TU N   N2  N 0 1 N N N -1.571 49.708 7.572 3.031  -1.140 0.275  N   5TU 17 
5TU C   C14 C 0 1 N N N -0.349 48.950 7.861 3.749  -2.380 0.579  C   5TU 18 
5TU H1  H1  H 0 1 N N N -9.600 45.443 4.477 -4.939 -1.224 -1.545 H1  5TU 19 
5TU H2  H2  H 0 1 N N N -7.945 45.852 4.169 -6.391 -0.707 -0.877 H2  5TU 20 
5TU H3  H3  H 0 1 N N N -1.853 53.753 7.358 4.908  2.209  -0.563 H3  5TU 21 
5TU H4  H4  H 0 1 N N N -3.195 53.662 6.167 3.587  2.774  -1.614 H4  5TU 22 
5TU H5  H5  H 0 1 N N N -3.556 53.727 7.926 3.595  3.202  0.114  H5  5TU 23 
5TU H6  H6  H 0 1 N N N -6.526 50.408 7.584 -0.646 1.351  1.696  H6  5TU 24 
5TU H7  H7  H 0 1 N N N -8.573 49.139 7.021 -3.102 1.352  1.706  H7  5TU 25 
5TU H8  H8  H 0 1 N N N -6.168 45.978 5.386 -3.114 -1.301 -1.667 H8  5TU 26 
5TU H9  H9  H 0 1 N N N -4.121 47.259 5.929 -0.658 -1.297 -1.677 H9  5TU 27 
5TU H10 H10 H 0 1 N N N -2.712 47.958 7.413 1.142  -2.045 0.497  H10 5TU 28 
5TU H11 H11 H 0 1 N N N -4.897 51.596 6.786 1.166  2.120  -0.518 H11 5TU 29 
5TU H12 H12 H 0 1 N N N 0.492  49.646 7.996 4.823  -2.200 0.530  H12 5TU 30 
5TU H13 H13 H 0 1 N N N -0.490 48.363 8.781 3.482  -2.717 1.581  H13 5TU 31 
5TU H14 H14 H 0 1 N N N -0.132 48.271 7.023 3.475  -3.146 -0.147 H14 5TU 32 
# 
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 
5TU N1  C13 SING N N 1  
5TU C13 C10 SING N N 2  
5TU C13 O1  DOUB N N 3  
5TU C11 C10 DOUB Y N 4  
5TU C11 C12 SING Y N 5  
5TU C10 C9  SING Y N 6  
5TU C12 C7  DOUB Y N 7  
5TU C9  C8  DOUB Y N 8  
5TU C7  C8  SING Y N 9  
5TU C7  C2  SING N N 10 
5TU C3  C2  SING N N 11 
5TU C3  C4  DOUB N N 12 
5TU C2  C1  DOUB N N 13 
5TU C5  C4  SING N N 14 
5TU C4  C6  SING N N 15 
5TU C1  N   SING N N 16 
5TU C6  N   SING N N 17 
5TU C6  O   DOUB N N 18 
5TU N   C   SING N N 19 
5TU N1  H1  SING N N 20 
5TU N1  H2  SING N N 21 
5TU C5  H3  SING N N 22 
5TU C5  H4  SING N N 23 
5TU C5  H5  SING N N 24 
5TU C8  H6  SING N N 25 
5TU C9  H7  SING N N 26 
5TU C11 H8  SING N N 27 
5TU C12 H9  SING N N 28 
5TU C1  H10 SING N N 29 
5TU C3  H11 SING N N 30 
5TU C   H12 SING N N 31 
5TU C   H13 SING N N 32 
5TU C   H14 SING N N 33 
# 
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 
5TU InChI            InChI                1.03  "InChI=1S/C14H14N2O2/c1-9-7-12(8-16(2)14(9)18)10-3-5-11(6-4-10)13(15)17/h3-8H,1-2H3,(H2,15,17)" 
5TU InChIKey         InChI                1.03  LCFYRSDVZKRXGW-UHFFFAOYSA-N                                                                     
5TU SMILES_CANONICAL CACTVS               3.385 "CN1C=C(C=C(C)C1=O)c2ccc(cc2)C(N)=O"                                                            
5TU SMILES           CACTVS               3.385 "CN1C=C(C=C(C)C1=O)c2ccc(cc2)C(N)=O"                                                            
5TU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)N"                                                            
5TU SMILES           "OpenEye OEToolkits" 2.0.4 "CC1=CC(=CN(C1=O)C)c2ccc(cc2)C(=O)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 
5TU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)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 
5TU "Create component" 2015-12-01 EBI  
5TU "Initial release"  2016-03-09 RCSB 
# 
