data_34C
# 
_chem_comp.id                                    34C 
_chem_comp.name                                  "(3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-01-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        228.672 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34C 
_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        1HT8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
34C CL1  CL1  CL 0 0 N N N 23.576 34.367 201.407 -2.831 -0.161 0.790  CL1  34C 1  
34C C1   C1   C  0 1 Y N N 25.255 34.041 201.459 -1.232 0.162  0.196  C1   34C 2  
34C C2   C2   C  0 1 Y N N 25.751 33.399 202.565 -1.033 0.431  -1.144 C2   34C 3  
34C C3   C3   C  0 1 Y N N 27.123 33.107 202.649 0.239  0.688  -1.617 C3   34C 4  
34C C4   C4   C  0 1 Y N N 27.963 33.494 201.585 1.316  0.683  -0.750 C4   34C 5  
34C C5   C5   C  0 1 Y N N 27.487 34.136 200.468 1.122  0.421  0.592  C5   34C 6  
34C C6   C6   C  0 1 Y N N 26.104 34.423 200.372 -0.153 0.163  1.070  C6   34C 7  
34C C7   C7   C  0 1 N N N 27.654 32.396 203.810 0.454  0.975  -3.081 C7   34C 8  
34C C8   C8   C  0 1 N N N 27.762 30.826 203.640 0.716  -0.316 -3.813 C8   34C 9  
34C C9   C9   C  0 1 N N N 26.337 35.421 198.190 0.936  -0.029 3.016  C9   34C 10 
34C C10  C10  C  0 1 N N N 25.486 35.980 197.207 0.789  -0.312 4.512  C10  34C 11 
34C C11  C11  C  0 1 N N N 24.715 35.303 196.403 2.163  -0.241 5.182  C11  34C 12 
34C O1   O1   O  0 1 N N N 25.518 35.023 199.324 -0.346 -0.095 2.390  O1   34C 13 
34C O2   O2   O  0 1 N N N 28.664 30.239 203.166 0.726  -1.361 -3.207 O2   34C 14 
34C O3   O3   O  0 1 N N N 26.789 30.092 204.021 0.937  -0.304 -5.137 O3   34C 15 
34C HC21 1HC2 H  0 0 N N N 25.056 33.121 203.375 -1.872 0.435  -1.824 HC21 34C 16 
34C HC41 1HC4 H  0 0 N N N 29.045 33.284 201.628 2.309  0.885  -1.122 HC41 34C 17 
34C HC51 1HC5 H  0 0 N N N 28.196 34.413 199.669 1.964  0.418  1.269  HC51 34C 18 
34C HC71 1HC7 H  0 0 N N N 28.642 32.820 204.102 -0.435 1.452  -3.493 HC71 34C 19 
34C HC72 2HC7 H  0 0 N N N 27.058 32.644 204.719 1.310  1.639  -3.200 HC72 34C 20 
34C HC91 1HC9 H  0 0 N N N 26.960 34.585 197.794 1.359  0.965  2.874  HC91 34C 21 
34C HC92 2HC9 H  0 0 N N N 27.168 36.105 198.478 1.597  -0.772 2.569  HC92 34C 22 
34C H101 1H10 H  0 0 N N N 24.831 36.714 197.732 0.366  -1.306 4.654  H101 34C 23 
34C H102 2H10 H  0 0 N N N 26.125 36.629 196.564 0.128  0.430  4.959  H102 34C 24 
34C H111 1H11 H  0 0 N N N 24.044 35.743 195.628 2.058  -0.443 6.248  H111 34C 25 
34C H112 2H11 H  0 0 N N N 25.369 34.568 195.877 2.823  -0.984 4.735  H112 34C 26 
34C H113 3H11 H  0 0 N N N 24.075 34.654 197.046 2.585  0.752  5.040  H113 34C 27 
34C HXT  HXT  H  0 1 N N N 26.853 29.149 203.919 1.104  -1.133 -5.606 HXT  34C 28 
# 
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 
34C CL1 C1   SING N N 1  
34C C1  C2   DOUB Y N 2  
34C C1  C6   SING Y N 3  
34C C2  C3   SING Y N 4  
34C C2  HC21 SING N N 5  
34C C3  C4   DOUB Y N 6  
34C C3  C7   SING N N 7  
34C C4  C5   SING Y N 8  
34C C4  HC41 SING N N 9  
34C C5  C6   DOUB Y N 10 
34C C5  HC51 SING N N 11 
34C C6  O1   SING N N 12 
34C C7  C8   SING N N 13 
34C C7  HC71 SING N N 14 
34C C7  HC72 SING N N 15 
34C C8  O2   DOUB N N 16 
34C C8  O3   SING N N 17 
34C C9  C10  SING N N 18 
34C C9  O1   SING N N 19 
34C C9  HC91 SING N N 20 
34C C9  HC92 SING N N 21 
34C C10 C11  SING N N 22 
34C C10 H101 SING N N 23 
34C C10 H102 SING N N 24 
34C C11 H111 SING N N 25 
34C C11 H112 SING N N 26 
34C C11 H113 SING N N 27 
34C O3  HXT  SING N N 28 
# 
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 
34C SMILES           ACDLabs              10.04 Clc1cc(ccc1OCCC)CC(=O)O                                                                         
34C InChI            InChI                1.02b InChI=1/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)/f/h13H 
34C InChIKey         InChI                1.02b QEJHPAGTOOIBFT-NDKGDYFDCV                                                                       
34C SMILES_CANONICAL CACTVS               3.341 CCCOc1ccc(CC(O)=O)cc1Cl                                                                         
34C SMILES           CACTVS               3.341 CCCOc1ccc(CC(O)=O)cc1Cl                                                                         
34C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCOc1ccc(cc1Cl)CC(=O)O                                                                         
34C SMILES           "OpenEye OEToolkits" 1.5.0 CCCOc1ccc(cc1Cl)CC(=O)O                                                                         
# 
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 
34C "SYSTEMATIC NAME" ACDLabs              10.04 "(3-chloro-4-propoxyphenyl)acetic acid"      
34C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-chloro-4-propoxy-phenyl)ethanoic acid" 
# 
