data_VCO
# 
_chem_comp.id                                    VCO 
_chem_comp.name                                  "ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_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                        208.257 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VCO 
_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        7FKV 
_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 
VCO N1  N1  N 0 1 N N N 42.450 24.628 23.240 0.325  3.465  -0.725 N1  VCO 1  
VCO C7  C1  C 0 1 N N N 37.961 27.367 25.080 -3.858 -0.746 -0.384 C7  VCO 2  
VCO C8  C2  C 0 1 N N N 38.531 28.407 26.010 -2.792 -1.803 -0.672 C8  VCO 3  
VCO C9  C3  C 0 1 N N N 39.716 29.186 25.503 -1.862 -1.895 0.544  C9  VCO 4  
VCO O1  O1  O 0 1 N N N 43.330 27.342 26.944 2.061  0.609  1.584  O1  VCO 5  
VCO C1  C4  C 0 1 N N N 45.327 25.410 26.716 3.544  -0.975 0.102  C1  VCO 6  
VCO C5  C5  C 0 1 N N N 40.169 27.166 23.883 -2.084 0.996  -0.255 C5  VCO 7  
VCO C6  C6  C 0 1 N N N 38.977 26.436 24.443 -3.259 0.359  0.492  C6  VCO 8  
VCO C4  C7  C 0 1 N N N 41.179 27.324 24.912 -0.804 0.280  0.066  C4  VCO 9  
VCO C3  C8  C 0 1 N N N 42.233 26.482 24.994 0.363  1.016  0.047  C3  VCO 10 
VCO C2  C9  C 0 1 N N N 43.310 26.528 26.025 1.625  0.400  0.468  C2  VCO 11 
VCO C10 C10 C 0 1 N N N 42.340 25.463 24.012 0.342  2.382  -0.383 C10 VCO 12 
VCO O   O2  O 0 1 N N N 44.213 25.573 25.860 2.302  -0.398 -0.382 O   VCO 13 
VCO C   C11 C 0 1 N N N 46.028 24.211 26.090 4.165  -1.844 -0.993 C   VCO 14 
VCO N   N2  N 0 1 N N N 40.994 28.428 25.819 -0.714 -1.014 0.367  N   VCO 15 
VCO H1  H1  H 0 1 N N N 37.427 27.890 24.273 -4.207 -0.316 -1.323 H1  VCO 16 
VCO H2  H2  H 0 1 N N N 37.250 26.753 25.652 -4.696 -1.208 0.138  H2  VCO 17 
VCO H3  H3  H 0 1 N N N 37.731 29.127 26.237 -3.268 -2.768 -0.844 H3  VCO 18 
VCO H4  H4  H 0 1 N N N 38.838 27.896 26.935 -2.218 -1.515 -1.552 H4  VCO 19 
VCO H5  H5  H 0 1 N N N 39.744 30.171 25.992 -2.409 -1.600 1.440  H5  VCO 20 
VCO H6  H6  H 0 1 N N N 39.629 29.319 24.415 -1.516 -2.922 0.657  H6  VCO 21 
VCO H7  H7  H 0 1 N N N 45.972 26.301 26.707 4.236  -0.175 0.368  H7  VCO 22 
VCO H8  H8  H 0 1 N N N 45.011 25.196 27.748 3.342  -1.587 0.981  H8  VCO 23 
VCO H9  H9  H 0 1 N N N 40.589 26.590 23.045 -2.268 0.941  -1.328 H9  VCO 24 
VCO H10 H10 H 0 1 N N N 39.855 28.158 23.525 -1.995 2.042  0.041  H10 VCO 25 
VCO H11 H11 H 0 1 N N N 38.486 25.887 23.626 -4.016 1.115  0.695  H11 VCO 26 
VCO H12 H12 H 0 1 N N N 39.327 25.724 25.205 -2.906 -0.070 1.430  H12 VCO 27 
VCO H13 H13 H 0 1 N N N 46.932 23.970 26.669 3.473  -2.643 -1.259 H13 VCO 28 
VCO H14 H14 H 0 1 N N N 45.349 23.346 26.094 4.366  -1.231 -1.872 H14 VCO 29 
VCO H15 H15 H 0 1 N N N 46.310 24.451 25.054 5.097  -2.276 -0.630 H15 VCO 30 
VCO H16 H16 H 0 1 N N N 40.943 28.078 26.754 0.172  -1.395 0.477  H16 VCO 31 
# 
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 
VCO N1  C10 TRIP N N 1  
VCO C5  C6  SING N N 2  
VCO C5  C4  SING N N 3  
VCO C10 C3  SING N N 4  
VCO C6  C7  SING N N 5  
VCO C4  C3  DOUB N Z 6  
VCO C4  N   SING N N 7  
VCO C3  C2  SING N N 8  
VCO C7  C8  SING N N 9  
VCO C9  N   SING N N 10 
VCO C9  C8  SING N N 11 
VCO O   C2  SING N N 12 
VCO O   C1  SING N N 13 
VCO C2  O1  DOUB N N 14 
VCO C   C1  SING N N 15 
VCO C7  H1  SING N N 16 
VCO C7  H2  SING N N 17 
VCO C8  H3  SING N N 18 
VCO C8  H4  SING N N 19 
VCO C9  H5  SING N N 20 
VCO C9  H6  SING N N 21 
VCO C1  H7  SING N N 22 
VCO C1  H8  SING N N 23 
VCO C5  H9  SING N N 24 
VCO C5  H10 SING N N 25 
VCO C6  H11 SING N N 26 
VCO C6  H12 SING N N 27 
VCO C   H13 SING N N 28 
VCO C   H14 SING N N 29 
VCO C   H15 SING N N 30 
VCO N   H16 SING N N 31 
# 
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 
VCO SMILES           ACDLabs              12.01 "O=C(OCC)C(\C#N)=C1\CCCCCN1"                                                        
VCO InChI            InChI                1.06  "InChI=1S/C11H16N2O2/c1-2-15-11(14)9(8-12)10-6-4-3-5-7-13-10/h13H,2-7H2,1H3/b10-9-" 
VCO InChIKey         InChI                1.06  OIIXRHZKCPKQIV-KTKRTIGZSA-N                                                         
VCO SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)/C(C#N)=C1/CCCCCN1"                                                        
VCO SMILES           CACTVS               3.385 "CCOC(=O)C(C#N)=C1CCCCCN1"                                                          
VCO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)/C(=C\1/CCCCCN1)/C#N"                                                      
VCO SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)C(=C1CCCCCN1)C#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 
VCO "SYSTEMATIC NAME" ACDLabs              12.01 "ethyl (2Z)-(azepan-2-ylidene)(cyano)acetate"          
VCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "ethyl (2~{Z})-2-(azepan-2-ylidene)-2-cyano-ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VCO "Create component" 2022-08-29 RCSB 
VCO "Initial release"  2022-11-02 RCSB 
# 
