data_VNE
# 
_chem_comp.id                                    VNE 
_chem_comp.name                                  "(3-methoxyphenyl)-pyrrol-1-yl-methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-20 
_chem_comp.pdbx_modified_date                    2024-03-22 
_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                        201.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VNE 
_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        8OGZ 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VNE C13 C1  C 0 1 Y N N N N N -2.814 -3.404 12.386 4.338  0.139  -0.459 C13 VNE 1  
VNE C15 C2  C 0 1 Y N N N N N -2.432 -4.535 10.157 2.319  1.066  -0.326 C15 VNE 2  
VNE C01 C3  C 0 1 N N N N N N 1.012  -4.209 5.653  -4.908 -0.064 -0.542 C01 VNE 3  
VNE C03 C4  C 0 1 Y N N N N N 0.161  -6.017 6.898  -2.568 -0.182 -0.140 C03 VNE 4  
VNE C04 C5  C 0 1 Y N N N N N 0.536  -7.331 6.793  -2.629 1.146  0.262  C04 VNE 5  
VNE C05 C6  C 0 1 Y N N N N N 0.657  -8.136 7.950  -1.485 1.800  0.682  C05 VNE 6  
VNE C06 C7  C 0 1 Y N N N N N 0.400  -7.591 9.193  -0.276 1.138  0.707  C06 VNE 7  
VNE C07 C8  C 0 1 Y N N N N N 0.017  -6.282 9.284  -0.204 -0.198 0.305  C07 VNE 8  
VNE C08 C9  C 0 1 Y N N N N N -0.102 -5.466 8.132  -1.359 -0.857 -0.120 C08 VNE 9  
VNE C09 C10 C 0 1 N N N N N N -0.260 -5.672 10.713 1.090  -0.910 0.328  C09 VNE 10 
VNE C12 C11 C 0 1 Y N N N N N -1.739 -4.232 12.472 3.470  -0.822 -0.091 C12 VNE 11 
VNE C14 C12 C 0 1 Y N N N N N -3.375 -3.516 10.938 3.608  1.338  -0.608 C14 VNE 12 
VNE N11 N1  N 0 1 Y N N N N N -1.449 -4.858 10.994 2.222  -0.263 -0.011 N11 VNE 13 
VNE O02 O1  O 0 1 N N N N N N 0.040  -5.209 5.744  -3.696 -0.821 -0.547 O02 VNE 14 
VNE O10 O2  O 0 1 N N N N N N 0.501  -5.865 11.569 1.133  -2.080 0.654  O10 VNE 15 
VNE H1  H1  H 0 1 N N N N N N -3.207 -2.783 13.177 5.400  0.016  -0.609 H1  VNE 16 
VNE H2  H2  H 0 1 N N N N N N -2.564 -4.893 9.147  1.504  1.774  -0.348 H2  VNE 17 
VNE H3  H3  H 0 1 N N N N N N 0.853  -3.625 4.734  -5.116 0.282  0.470  H3  VNE 18 
VNE H4  H4  H 0 1 N N N N N N 0.938  -3.545 6.527  -4.803 0.795  -1.205 H4  VNE 19 
VNE H5  H5  H 0 1 N N N N N N 2.011  -4.670 5.627  -5.729 -0.691 -0.888 H5  VNE 20 
VNE H6  H6  H 0 1 N N N N N N 0.740  -7.755 5.821  -3.573 1.670  0.245  H6  VNE 21 
VNE H7  H7  H 0 1 N N N N N N 0.949  -9.172 7.862  -1.540 2.833  0.993  H7  VNE 22 
VNE H8  H8  H 0 1 N N N N N N 0.501  -8.193 10.084 0.615  1.652  1.035  H8  VNE 23 
VNE H9  H9  H 0 1 N N N N N N -0.394 -4.430 8.220  -1.310 -1.890 -0.431 H9  VNE 24 
VNE H10 H10 H 0 1 N N N N N N -1.173 -4.440 13.368 3.715  -1.855 0.107  H10 VNE 25 
VNE H11 H11 H 0 1 N N N N N N -4.237 -3.002 10.540 4.010  2.299  -0.892 H11 VNE 26 
# 
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 
VNE C01 O02 SING N N 1  
VNE O02 C03 SING N N 2  
VNE C04 C03 DOUB Y N 3  
VNE C04 C05 SING Y N 4  
VNE C03 C08 SING Y N 5  
VNE C05 C06 DOUB Y N 6  
VNE C08 C07 DOUB Y N 7  
VNE C06 C07 SING Y N 8  
VNE C07 C09 SING N N 9  
VNE C15 C14 DOUB Y N 10 
VNE C15 N11 SING Y N 11 
VNE C09 N11 SING N N 12 
VNE C09 O10 DOUB N N 13 
VNE C14 C13 SING Y N 14 
VNE N11 C12 SING Y N 15 
VNE C13 C12 DOUB Y N 16 
VNE C13 H1  SING N N 17 
VNE C15 H2  SING N N 18 
VNE C01 H3  SING N N 19 
VNE C01 H4  SING N N 20 
VNE C01 H5  SING N N 21 
VNE C04 H6  SING N N 22 
VNE C05 H7  SING N N 23 
VNE C06 H8  SING N N 24 
VNE C08 H9  SING N N 25 
VNE C12 H10 SING N N 26 
VNE C14 H11 SING N N 27 
# 
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 
VNE InChI            InChI                1.06  "InChI=1S/C12H11NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h2-9H,1H3" 
VNE InChIKey         InChI                1.06  ZOOZENPHQZOTKS-UHFFFAOYSA-N                                               
VNE SMILES_CANONICAL CACTVS               3.385 "COc1cccc(c1)C(=O)n2cccc2"                                                
VNE SMILES           CACTVS               3.385 "COc1cccc(c1)C(=O)n2cccc2"                                                
VNE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)C(=O)n2cccc2"                                                
VNE SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cccc(c1)C(=O)n2cccc2"                                                
# 
_pdbx_chem_comp_identifier.comp_id           VNE 
_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        "(3-methoxyphenyl)-pyrrol-1-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VNE "Create component" 2023-03-20 PDBE 
VNE "Initial release"  2024-03-27 RCSB 
# 
