data_HRI
# 
_chem_comp.id                                    HRI 
_chem_comp.name                                  "ALPHA-CHLOROISOCAPROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        150.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HRI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
HRI CZ   CZ   C  0 1 N N R 6.411 17.452 111.846 0.052  0.321  -0.417 CZ   HRI 1  
HRI CH1  CH1  C  0 1 N N N 5.221 18.305 111.405 -0.663 -0.395 0.729  CH1  HRI 2  
HRI CF1  CF1  C  0 1 N N N 4.904 18.508 109.921 -0.031 0.014  2.061  CF1  HRI 3  
HRI CI1  CI1  C  0 1 N N N 4.594 17.173 109.261 -0.292 1.501  2.312  CI1  HRI 4  
HRI CI2  CI2  C  0 1 N N N 6.075 19.205 109.246 -0.647 -0.809 3.193  CI2  HRI 5  
HRI CH2  CH2  C  0 1 N N N 7.153 16.508 110.921 -0.650 0.018  -1.715 CH2  HRI 6  
HRI OF2  OF2  O  0 1 N N N 6.994 15.284 111.100 -1.223 -1.035 -1.860 OF2  HRI 7  
HRI OF3  OF3  O  0 1 N N N 7.894 17.003 110.049 -0.639 0.918  -2.710 OF3  HRI 8  
HRI CL   CL   CL 0 0 N Y N 6.795 17.586 113.238 1.760  -0.250 -0.510 CL   HRI 9  
HRI HCZ  HCZ  H  0 1 N N N 6.785 17.022 110.887 0.038  1.396  -0.238 HCZ  HRI 10 
HRI HCH1 1HCH H  0 0 N N N 4.306 17.907 111.903 -0.568 -1.473 0.599  HCH1 HRI 11 
HRI HCH2 2HCH H  0 0 N N N 5.320 19.309 111.878 -1.718 -0.120 0.727  HCH2 HRI 12 
HRI HCF1 1HCF H  0 0 N N N 4.000 19.152 109.814 1.043  -0.164 2.023  HCF1 HRI 13 
HRI HI11 1HI1 H  0 0 N N N 4.363 17.320 108.180 0.158  1.793  3.261  HI11 HRI 14 
HRI HI12 2HI1 H  0 0 N N N 5.413 16.432 109.413 0.146  2.088  1.505  HI12 HRI 15 
HRI HI13 3HI1 H  0 0 N N N 3.778 16.626 109.789 -1.366 1.680  2.349  HI13 HRI 16 
HRI HI21 1HI2 H  0 0 N N N 5.844 19.352 108.165 -1.705 -0.564 3.287  HI21 HRI 17 
HRI HI22 2HI2 H  0 0 N N N 6.347 20.159 109.753 -0.539 -1.871 2.970  HI22 HRI 18 
HRI HI23 3HI2 H  0 0 N N N 7.036 18.662 109.401 -0.136 -0.580 4.128  HI23 HRI 19 
HRI HOF3 HOF3 H  0 0 N N N 8.359 16.411 109.469 -1.090 0.724  -3.543 HOF3 HRI 20 
# 
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 
HRI CZ  CH1  SING N N 1  
HRI CZ  CH2  SING N N 2  
HRI CZ  CL   SING N N 3  
HRI CZ  HCZ  SING N N 4  
HRI CH1 CF1  SING N N 5  
HRI CH1 HCH1 SING N N 6  
HRI CH1 HCH2 SING N N 7  
HRI CF1 CI1  SING N N 8  
HRI CF1 CI2  SING N N 9  
HRI CF1 HCF1 SING N N 10 
HRI CI1 HI11 SING N N 11 
HRI CI1 HI12 SING N N 12 
HRI CI1 HI13 SING N N 13 
HRI CI2 HI21 SING N N 14 
HRI CI2 HI22 SING N N 15 
HRI CI2 HI23 SING N N 16 
HRI CH2 OF2  DOUB N N 17 
HRI CH2 OF3  SING N N 18 
HRI OF3 HOF3 SING N N 19 
# 
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 
HRI SMILES           ACDLabs              10.04 "ClC(C(=O)O)CC(C)C"                                                       
HRI SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@@H](Cl)C(O)=O"                                                  
HRI SMILES           CACTVS               3.341 "CC(C)C[CH](Cl)C(O)=O"                                                    
HRI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)Cl"                                                       
HRI SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)Cl"                                                       
HRI InChI            InChI                1.03  "InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1" 
HRI InChIKey         InChI                1.03  CBQBIPRPIHIKPW-RXMQYKEDSA-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 
HRI "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-chloro-4-methylpentanoic acid" 
HRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-chloro-4-methyl-pentanoic acid"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HRI "Create component"  1999-07-08 RCSB 
HRI "Modify descriptor" 2011-06-04 RCSB 
# 
