data_2HQ
# 
_chem_comp.id                                    2HQ 
_chem_comp.name                                  5-chloro-1H-indole-2,3-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H4 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-10-22 
_chem_comp.pdbx_modified_date                    2013-11-01 
_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                        181.576 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2HQ 
_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        4N95 
_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 
2HQ OAL OAL O  0 1 N N N -24.195 -0.618 -21.684 -1.970 -2.172 0.003  OAL 2HQ 1  
2HQ CAI CAI C  0 1 N N N -24.410 -0.007 -22.729 -1.733 -0.982 0.002  CAI 2HQ 2  
2HQ CAE CAE C  0 1 Y N N -23.467 0.596  -23.541 -0.411 -0.329 0.002  CAE 2HQ 3  
2HQ CAF CAF C  0 1 Y N N -22.084 0.709  -23.476 0.894  -0.821 0.001  CAF 2HQ 4  
2HQ CAA CAA C  0 1 Y N N -21.404 1.395  -24.474 1.958  0.060  0.000  CAA 2HQ 5  
2HQ CLA CLA CL 0 0 N N N -19.686 1.528  -24.381 3.585  -0.545 -0.002 CLA 2HQ 6  
2HQ CAB CAB C  0 1 Y N N -22.097 1.967  -25.540 1.727  1.426  0.000  CAB 2HQ 7  
2HQ CAC CAC C  0 1 Y N N -23.484 1.849  -25.603 0.437  1.923  0.001  CAC 2HQ 8  
2HQ CAD CAD C  0 1 Y N N -24.176 1.163  -24.604 -0.647 1.055  0.002  CAD 2HQ 9  
2HQ NAH NAH N  0 1 N N N -25.484 0.916  -24.433 -2.020 1.296  0.003  NAH 2HQ 10 
2HQ CAJ CAJ C  0 1 N N N -25.644 0.210  -23.310 -2.719 0.148  -0.004 CAJ 2HQ 11 
2HQ OAK OAK O  0 1 N N N -26.718 -0.182 -22.857 -3.928 0.045  -0.005 OAK 2HQ 12 
2HQ H1  H1  H  0 1 N N N -21.541 0.266  -22.654 1.072  -1.887 0.001  H1  2HQ 13 
2HQ H2  H2  H  0 1 N N N -21.562 2.499  -26.313 2.563  2.110  -0.000 H2  2HQ 14 
2HQ H3  H3  H  0 1 N N N -24.025 2.290  -26.427 0.272  2.991  0.002  H3  2HQ 15 
2HQ H4  H4  H  0 1 N N N -26.218 1.212  -25.045 -2.420 2.179  0.003  H4  2HQ 16 
# 
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 
2HQ CAC CAB DOUB Y N 1  
2HQ CAC CAD SING Y N 2  
2HQ CAB CAA SING Y N 3  
2HQ CAD NAH SING N N 4  
2HQ CAD CAE DOUB Y N 5  
2HQ CAA CLA SING N N 6  
2HQ CAA CAF DOUB Y N 7  
2HQ NAH CAJ SING N N 8  
2HQ CAE CAF SING Y N 9  
2HQ CAE CAI SING N N 10 
2HQ CAJ OAK DOUB N N 11 
2HQ CAJ CAI SING N N 12 
2HQ CAI OAL DOUB N N 13 
2HQ CAF H1  SING N N 14 
2HQ CAB H2  SING N N 15 
2HQ CAC H3  SING N N 16 
2HQ NAH H4  SING N N 17 
# 
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 
2HQ SMILES           ACDLabs              12.01 "Clc1cc2c(cc1)NC(=O)C2=O"                                               
2HQ InChI            InChI                1.03  "InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)" 
2HQ InChIKey         InChI                1.03  XHDJYQWGFIBCEP-UHFFFAOYSA-N                                             
2HQ SMILES_CANONICAL CACTVS               3.370 "Clc1ccc2NC(=O)C(=O)c2c1"                                               
2HQ SMILES           CACTVS               3.370 "Clc1ccc2NC(=O)C(=O)c2c1"                                               
2HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C(=O)C(=O)N2"                                             
2HQ SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cc1Cl)C(=O)C(=O)N2"                                             
# 
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 
2HQ "SYSTEMATIC NAME" ACDLabs              12.01 5-chloro-1H-indole-2,3-dione    
2HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-chloranyl-1H-indole-2,3-dione 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2HQ "Create component" 2013-10-22 RCSB 
2HQ "Initial release"  2013-11-06 RCSB 
#