data_VCT
# 
_chem_comp.id                                    VCT 
_chem_comp.name                                  "~{N},~{N}-dimethyl-9-oxidanylidene-fluorene-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-05-05 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        251.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VCT 
_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        7OFC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
VCT C1  C1  C 0 1 N N N -42.983 -23.842 9.595  -2.370 1.268  -0.138 C1  VCT 1  
VCT C10 C2  C 0 1 Y N N -42.825 -20.365 10.789 1.210  0.655  0.319  C10 VCT 2  
VCT C11 C3  C 0 1 N N N -42.679 -19.035 10.120 2.052  -0.553 0.439  C11 VCT 3  
VCT C12 C4  C 0 1 N N N -40.441 -18.834 11.129 3.519  0.368  -1.276 C12 VCT 4  
VCT C13 C5  C 0 1 N N N -41.290 -17.087 9.590  3.905  -1.947 -0.310 C13 VCT 5  
VCT C14 C6  C 0 1 Y N N -42.982 -20.472 12.171 1.793  1.926  0.378  C14 VCT 6  
VCT C15 C7  C 0 1 Y N N -43.131 -21.712 12.779 1.010  3.055  0.267  C15 VCT 7  
VCT C16 C8  C 0 1 Y N N -43.142 -22.878 12.027 -0.361 2.945  0.096  C16 VCT 8  
VCT C2  C9  C 0 1 Y N N -43.001 -22.784 10.655 -0.960 1.691  0.035  C2  VCT 9  
VCT C3  C10 C 0 1 Y N N -42.849 -21.525 10.028 -0.175 0.533  0.147  C3  VCT 10 
VCT C4  C11 C 0 1 Y N N -42.718 -21.733 8.581  -1.060 -0.654 0.048  C4  VCT 11 
VCT C5  C12 C 0 1 Y N N -42.538 -20.829 7.535  -0.793 -2.016 0.096  C5  VCT 12 
VCT C6  C13 C 0 1 Y N N -42.447 -21.321 6.239  -1.828 -2.931 -0.025 C6  VCT 13 
VCT C7  C14 C 0 1 Y N N -42.528 -22.685 5.990  -3.128 -2.497 -0.194 C7  VCT 14 
VCT C8  C15 C 0 1 Y N N -42.704 -23.594 7.026  -3.411 -1.141 -0.245 C8  VCT 15 
VCT C9  C16 C 0 1 Y N N -42.795 -23.103 8.313  -2.385 -0.214 -0.118 C9  VCT 16 
VCT N1  N1  N 0 1 N N N -41.525 -18.355 10.278 3.128  -0.706 -0.359 N1  VCT 17 
VCT O1  O1  O 0 1 N N N -43.108 -25.039 9.744  -3.332 1.998  -0.267 O1  VCT 18 
VCT O2  O2  O 0 1 N N N -43.607 -18.594 9.444  1.775  -1.409 1.257  O2  VCT 19 
VCT H7  H1  H 0 1 N N N -40.731 -19.789 11.590 4.260  1.005  -0.793 H7  VCT 20 
VCT H6  H2  H 0 1 N N N -39.536 -18.980 10.522 3.945  -0.065 -2.181 H6  VCT 21 
VCT H5  H3  H 0 1 N N N -40.239 -18.093 11.917 2.642  0.962  -1.534 H5  VCT 22 
VCT H8  H4  H 0 1 N N N -40.294 -16.704 9.856  3.263  -2.789 -0.569 H8  VCT 23 
VCT H9  H5  H 0 1 N N N -41.343 -17.245 8.503  4.730  -1.887 -1.020 H9  VCT 24 
VCT H10 H6  H 0 1 N N N -42.056 -16.358 9.893  4.301  -2.088 0.696  H10 VCT 25 
VCT H11 H7  H 0 1 N N N -42.988 -19.578 12.777 2.860  2.023  0.512  H11 VCT 26 
VCT H12 H8  H 0 1 N N N -43.240 -21.769 13.852 1.468  4.032  0.314  H12 VCT 27 
VCT H13 H9  H 0 1 N N N -43.258 -23.840 12.504 -0.966 3.835  0.010  H13 VCT 28 
VCT H1  H10 H 0 1 N N N -42.471 -19.769 7.728  0.222  -2.362 0.228  H1  VCT 29 
VCT H2  H11 H 0 1 N N N -42.312 -20.635 5.416  -1.616 -3.989 0.013  H2  VCT 30 
VCT H3  H12 H 0 1 N N N -42.453 -23.045 4.975  -3.927 -3.218 -0.288 H3  VCT 31 
VCT H4  H13 H 0 1 N N N -42.768 -24.654 6.830  -4.429 -0.806 -0.377 H4  VCT 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 
VCT C7  C6  DOUB Y N 1  
VCT C7  C8  SING Y N 2  
VCT C6  C5  SING Y N 3  
VCT C8  C9  DOUB Y N 4  
VCT C5  C4  DOUB Y N 5  
VCT C9  C4  SING Y N 6  
VCT C9  C1  SING N N 7  
VCT C4  C3  SING N N 8  
VCT O2  C11 DOUB N N 9  
VCT C13 N1  SING N N 10 
VCT C1  O1  DOUB N N 11 
VCT C1  C2  SING N N 12 
VCT C3  C2  DOUB Y N 13 
VCT C3  C10 SING Y N 14 
VCT C11 N1  SING N N 15 
VCT C11 C10 SING N N 16 
VCT N1  C12 SING N N 17 
VCT C2  C16 SING Y N 18 
VCT C10 C14 DOUB Y N 19 
VCT C16 C15 DOUB Y N 20 
VCT C14 C15 SING Y N 21 
VCT C12 H7  SING N N 22 
VCT C12 H6  SING N N 23 
VCT C12 H5  SING N N 24 
VCT C13 H8  SING N N 25 
VCT C13 H9  SING N N 26 
VCT C13 H10 SING N N 27 
VCT C14 H11 SING N N 28 
VCT C15 H12 SING N N 29 
VCT C16 H13 SING N N 30 
VCT C5  H1  SING N N 31 
VCT C6  H2  SING N N 32 
VCT C7  H3  SING N N 33 
VCT C8  H4  SING N N 34 
# 
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 
VCT InChI            InChI                1.03  "InChI=1S/C16H13NO2/c1-17(2)16(19)13-9-5-8-12-14(13)10-6-3-4-7-11(10)15(12)18/h3-9H,1-2H3" 
VCT InChIKey         InChI                1.03  WQYXZHZSFYVUSA-UHFFFAOYSA-N                                                                
VCT SMILES_CANONICAL CACTVS               3.385 "CN(C)C(=O)c1cccc2C(=O)c3ccccc3c12"                                                        
VCT SMILES           CACTVS               3.385 "CN(C)C(=O)c1cccc2C(=O)c3ccccc3c12"                                                        
VCT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1cccc2c1-c3ccccc3C2=O"                                                         
VCT SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)c1cccc2c1-c3ccccc3C2=O"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           VCT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N},~{N}-dimethyl-9-oxidanylidene-fluorene-4-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 
VCT "Create component" 2021-05-05 PDBE 
VCT "Initial release"  2022-11-02 RCSB 
# 
