data_V9U
# 
_chem_comp.id                                    V9U 
_chem_comp.name                                  3-azanyl-6-chloranyl-isoindol-1-one 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-11 
_chem_comp.pdbx_modified_date                    2023-12-22 
_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                        180.591 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V9U 
_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        8QH6 
_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 
V9U C5   C1  C  0 1 Y N N N N N -13.406 27.731 0.349  -0.854 0.758  0.002  C5   V9U 1  
V9U C6   C2  C  0 1 Y N N N N N -14.272 28.655 0.842  -0.425 -0.584 0.001  C6   V9U 2  
V9U C2   C3  C  0 1 Y N N N N N -15.439 26.963 2.015  1.854  0.159  -0.001 C2   V9U 3  
V9U C4   C4  C  0 1 Y N N N N N -13.543 26.386 0.685  0.079  1.779  0.003  C4   V9U 4  
V9U C7   C5  C  0 1 N N N N N N -13.865 29.981 0.299  -1.671 -1.395 0.001  C7   V9U 5  
V9U C1   C6  C  0 1 Y N N N N N -15.311 28.299 1.689  0.922  -0.877 -0.000 C1   V9U 6  
V9U C10  C7  C  0 1 N N N N N N -12.467 28.501 -0.500 -2.334 0.706  -0.003 C10  V9U 7  
V9U C3   C8  C  0 1 Y N N N N N -14.571 26.003 1.527  1.434  1.474  0.002  C3   V9U 8  
V9U N11  N1  N  0 1 N N N N N N -11.434 27.964 -1.171 -3.163 1.786  -0.003 N11  V9U 9  
V9U N9   N2  N  0 1 N N N N N N -12.761 29.809 -0.513 -2.721 -0.556 0.002  N9   V9U 10 
V9U O8   O1  O  0 1 N N N N N N -14.411 31.054 0.567  -1.730 -2.610 -0.000 O8   V9U 11 
V9U CL12 CL1 CL 0 0 N N N N N N -16.758 26.469 3.031  3.551  -0.207 -0.001 CL12 V9U 12 
V9U H4   H1  H  0 1 N N N N N N -12.855 25.652 0.293  -0.245 2.810  0.004  H4   V9U 13 
V9U H1   H2  H  0 1 N N N N N N -15.994 29.039 2.079  1.253  -1.905 -0.001 H1   V9U 14 
V9U H3   H3  H  0 1 N N N N N N -14.695 24.966 1.801  2.164  2.270  0.002  H3   V9U 15 
V9U H11B H4  H  0 0 N N N N N N -10.835 28.549 -1.718 -2.792 2.682  -0.000 H11B V9U 16 
V9U H11A H5  H  0 0 N N N N N N -11.264 26.980 -1.123 -4.124 1.660  -0.007 H11A V9U 17 
# 
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 
V9U C1  C2   DOUB Y N 1  
V9U C2  C3   SING Y N 2  
V9U C3  C4   DOUB Y N 3  
V9U C4  C5   SING Y N 4  
V9U C5  C6   DOUB Y N 5  
V9U C6  C7   SING N N 6  
V9U C7  O8   DOUB N N 7  
V9U C7  N9   SING N N 8  
V9U N9  C10  DOUB N N 9  
V9U C10 N11  SING N N 10 
V9U C2  CL12 SING N N 11 
V9U C6  C1   SING Y N 12 
V9U C10 C5   SING N N 13 
V9U C4  H4   SING N N 14 
V9U C1  H1   SING N N 15 
V9U C3  H3   SING N N 16 
V9U N11 H11B SING N N 17 
V9U N11 H11A SING N N 18 
# 
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 
V9U InChI            InChI                1.06  "InChI=1S/C8H5ClN2O/c9-4-1-2-5-6(3-4)8(12)11-7(5)10/h1-3H,(H2,10,11,12)" 
V9U InChIKey         InChI                1.06  KLICXIFDRLZSGO-UHFFFAOYSA-N                                              
V9U SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)c2cc(Cl)ccc12"                                                
V9U SMILES           CACTVS               3.385 "NC1=NC(=O)c2cc(Cl)ccc12"                                                
V9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)C(=O)N=C2N"                                                
V9U SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)C(=O)N=C2N"                                                
# 
_pdbx_chem_comp_identifier.comp_id           V9U 
_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-azanyl-6-chloranyl-isoindol-1-one 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V9U "Create component" 2023-09-11 PDBE 
V9U "Initial release"  2023-12-27 RCSB 
# 
