data_KRG
# 
_chem_comp.id                                    KRG 
_chem_comp.name                                  "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H15 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-07-13 
_chem_comp.pdbx_modified_date                    2011-08-05 
_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                        261.273 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRG 
_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        3SVH 
_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 
KRG CAA  CAA  C 0 1 N N N -14.951 13.615 -12.019 4.472  3.217  0.472  CAA  KRG 1  
KRG CAB  CAB  C 0 1 N N N -13.619 13.684 -12.773 3.734  1.890  0.283  CAB  KRG 2  
KRG OAC  OAC  O 0 1 N N N -12.638 14.251 -11.873 2.324  2.122  0.308  OAC  KRG 3  
KRG CAD  CAD  C 0 1 Y N N -11.420 14.453 -12.414 1.518  1.039  0.152  CAD  KRG 4  
KRG CAE  CAE  C 0 1 Y N N -11.314 15.165 -13.606 2.075  -0.218 -0.014 CAE  KRG 5  
KRG CAF  CAF  C 0 1 Y N N -10.079 15.395 -14.169 1.249  -1.333 -0.174 CAF  KRG 6  
KRG CAG  CAG  C 0 1 Y N N -8.939  14.922 -13.506 -0.137 -1.177 -0.165 CAG  KRG 7  
KRG CAH  CAH  C 0 1 Y N N -9.021  14.202 -12.294 -0.690 0.088  0.003  CAH  KRG 8  
KRG CAI  CAI  C 0 1 Y N N -10.281 13.978 -11.735 0.140  1.195  0.167  CAI  KRG 9  
KRG CAJ  CAJ  C 0 1 Y N N -7.838  13.762 -11.686 -2.165 0.258  0.013  CAJ  KRG 10 
KRG CAK  CAK  C 0 1 Y N N -7.513  13.851 -10.331 -3.102 -0.244 0.959  CAK  KRG 11 
KRG CAL  CAL  C 0 1 N N N -8.420  14.400 -9.244  -2.797 -1.074 2.180  CAL  KRG 12 
KRG NAM  NAM  N 0 1 Y N N -6.281  13.381 -10.134 -4.273 0.156  0.561  NAM  KRG 13 
KRG OAN  OAN  O 0 1 Y N N -5.754  12.982 -11.389 -4.206 0.808  -0.455 OAN  KRG 14 
KRG CAO  CAO  C 0 1 Y N N -6.705  13.235 -12.328 -2.942 0.939  -0.881 CAO  KRG 15 
KRG CAP  CAP  C 0 1 N N N -6.519  12.932 -13.813 -2.472 1.686  -2.102 CAP  KRG 16 
KRG CAQ  CAQ  C 0 1 N N N -9.979  16.187 -15.519 1.842  -2.674 -0.353 CAQ  KRG 17 
KRG OAR  OAR  O 0 1 N N N -10.978 16.844 -15.901 3.181  -2.823 -0.363 OAR  KRG 18 
KRG OAS  OAS  O 0 1 N N N -8.910  16.165 -16.166 1.122  -3.643 -0.492 OAS  KRG 19 
KRG HAA  HAA  H 0 1 N N N -15.723 13.187 -12.676 4.202  3.901  -0.333 HAA  KRG 20 
KRG HAAA HAAA H 0 0 N N N -14.835 12.981 -11.128 4.193  3.655  1.430  HAAA KRG 21 
KRG HAAB HAAB H 0 0 N N N -15.251 14.628 -11.712 5.548  3.040  0.453  HAAB KRG 22 
KRG HAB  HAB  H 0 1 N N N -13.308 12.676 -13.085 4.013  1.453  -0.676 HAB  KRG 23 
KRG HABA HABA H 0 0 N N N -13.722 14.316 -13.667 4.004  1.207  1.087  HABA KRG 24 
KRG HAE  HAE  H 0 1 N N N -12.204 15.538 -14.091 3.148  -0.337 -0.021 HAE  KRG 25 
KRG HAG  HAG  H 0 1 N N N -7.967  15.114 -13.935 -0.779 -2.036 -0.289 HAG  KRG 26 
KRG HAI  HAI  H 0 1 N N N -10.380 13.450 -10.798 -0.290 2.176  0.302  HAI  KRG 27 
KRG HAL  HAL  H 0 1 N N N -7.903  14.349 -8.274  -2.621 -0.416 3.031  HAL  KRG 28 
KRG HALA HALA H 0 0 N N N -8.672  15.447 -9.471  -3.642 -1.727 2.395  HALA KRG 29 
KRG HALB HALB H 0 0 N N N -9.342  13.802 -9.200  -1.908 -1.677 1.997  HALB KRG 30 
KRG HAP  HAP  H 0 1 N N N -5.524  12.493 -13.976 -2.461 1.012  -2.959 HAP  KRG 31 
KRG HAPA HAPA H 0 0 N N N -7.291  12.221 -14.142 -3.148 2.517  -2.303 HAPA KRG 32 
KRG HAPB HAPB H 0 0 N N N -6.608  13.864 -14.391 -1.467 2.070  -1.929 HAPB KRG 33 
KRG HOAR HOAR H 0 0 N N N -10.774 17.286 -16.717 3.522  -3.720 -0.483 HOAR KRG 34 
# 
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 
KRG CAB CAA  SING N N 1  
KRG CAA HAA  SING N N 2  
KRG CAA HAAA SING N N 3  
KRG CAA HAAB SING N N 4  
KRG CAB OAC  SING N N 5  
KRG CAB HAB  SING N N 6  
KRG CAB HABA SING N N 7  
KRG CAD OAC  SING N N 8  
KRG CAE CAD  DOUB Y N 9  
KRG CAD CAI  SING Y N 10 
KRG CAF CAE  SING Y N 11 
KRG CAE HAE  SING N N 12 
KRG CAQ CAF  SING N N 13 
KRG CAF CAG  DOUB Y N 14 
KRG CAG CAH  SING Y N 15 
KRG CAG HAG  SING N N 16 
KRG CAH CAI  DOUB Y N 17 
KRG CAH CAJ  SING N N 18 
KRG CAI HAI  SING N N 19 
KRG CAO CAJ  DOUB Y N 20 
KRG CAJ CAK  SING Y N 21 
KRG CAK NAM  DOUB Y N 22 
KRG CAK CAL  SING N N 23 
KRG CAL HAL  SING N N 24 
KRG CAL HALA SING N N 25 
KRG CAL HALB SING N N 26 
KRG OAN NAM  SING Y N 27 
KRG CAO OAN  SING Y N 28 
KRG CAP CAO  SING N N 29 
KRG CAP HAP  SING N N 30 
KRG CAP HAPA SING N N 31 
KRG CAP HAPB SING N N 32 
KRG OAS CAQ  DOUB N N 33 
KRG OAR CAQ  SING N N 34 
KRG OAR HOAR SING N N 35 
# 
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 
KRG SMILES           ACDLabs              12.01 "O=C(O)c1cc(cc(OCC)c1)c2c(onc2C)C"                                                                    
KRG InChI            InChI                1.03  "InChI=1S/C14H15NO4/c1-4-18-12-6-10(5-11(7-12)14(16)17)13-8(2)15-19-9(13)3/h5-7H,4H2,1-3H3,(H,16,17)" 
KRG InChIKey         InChI                1.03  GAMMHRRBGXCHRX-UHFFFAOYSA-N                                                                           
KRG SMILES_CANONICAL CACTVS               3.370 "CCOc1cc(cc(c1)c2c(C)onc2C)C(O)=O"                                                                    
KRG SMILES           CACTVS               3.370 "CCOc1cc(cc(c1)c2c(C)onc2C)C(O)=O"                                                                    
KRG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C"                                                                    
KRG SMILES           "OpenEye OEToolkits" 1.7.2 "CCOc1cc(cc(c1)C(=O)O)c2c(noc2C)C"                                                                    
# 
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 
KRG "SYSTEMATIC NAME" ACDLabs              12.01 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid"  
KRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxy-benzoic 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 
KRG "Create component" 2011-07-13 RCSB 
# 
