data_1UR
# 
_chem_comp.id                                    1UR 
_chem_comp.name                                  "4-(4-oxo-4H-chromen-2-yl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-12 
_chem_comp.pdbx_modified_date                    2013-10-25 
_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                        266.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1UR 
_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        4L09 
_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 
1UR CAK CAK C 0 1 N N N -7.599 -38.282 12.905 -1.105 1.502  0.003  CAK 1UR 1  
1UR CAL CAL C 0 1 N N N -7.569 -37.976 14.266 -2.516 1.632  0.004  CAL 1UR 2  
1UR OAM OAM O 0 1 N N N -8.343 -38.556 15.074 -3.052 2.727  0.006  OAM 1UR 3  
1UR CAN CAN C 0 1 Y N N -6.683 -36.941 14.684 -3.311 0.388  0.002  CAN 1UR 4  
1UR CAO CAO C 0 1 Y N N -6.500 -36.656 16.029 -4.704 0.418  0.003  CAO 1UR 5  
1UR CAP CAP C 0 1 Y N N -5.648 -35.627 16.420 -5.410 -0.766 0.000  CAP 1UR 6  
1UR CAQ CAQ C 0 1 Y N N -4.916 -34.874 15.486 -4.739 -1.980 -0.002 CAQ 1UR 7  
1UR CAR CAR C 0 1 Y N N -5.067 -35.176 14.134 -3.361 -2.023 -0.002 CAR 1UR 8  
1UR CAS CAS C 0 1 Y N N -5.940 -36.207 13.763 -2.631 -0.840 -0.000 CAS 1UR 9  
1UR OAT OAT O 0 1 N N N -6.053 -36.509 12.428 -1.282 -0.860 0.000  OAT 1UR 10 
1UR CAJ CAJ C 0 1 N N N -6.810 -37.552 11.979 -0.547 0.262  -0.004 CAJ 1UR 11 
1UR CAG CAG C 0 1 Y N N -6.741 -37.741 10.556 0.926  0.147  -0.004 CAG 1UR 12 
1UR CAF CAF C 0 1 Y N N -7.436 -38.751 9.850  1.528  -1.114 0.000  CAF 1UR 13 
1UR CAE CAE C 0 1 Y N N -7.330 -38.882 8.447  2.900  -1.221 0.001  CAE 1UR 14 
1UR CAD CAD C 0 1 Y N N -6.531 -38.015 7.673  3.691  -0.070 -0.004 CAD 1UR 15 
1UR CAB CAB C 0 1 N N N -6.446 -38.147 6.240  5.164  -0.185 0.003  CAB 1UR 16 
1UR OAC OAC O 0 1 N N N -5.690 -37.471 5.517  5.852  0.816  0.004  OAC 1UR 17 
1UR OAA OAA O 0 1 N N N -7.155 -38.974 5.648  5.745  -1.401 0.007  OAA 1UR 18 
1UR CAI CAI C 0 1 Y N N -5.847 -37.019 8.366  3.089  1.191  -0.008 CAI 1UR 19 
1UR CAH CAH C 0 1 Y N N -5.948 -36.880 9.764  1.717  1.299  -0.014 CAH 1UR 20 
1UR H1  H1  H 0 1 N N N -8.230 -39.084 12.552 -0.478 2.381  0.004  H1  1UR 21 
1UR H2  H2  H 0 1 N N N -7.021 -37.235 16.777 -5.227 1.363  0.005  H2  1UR 22 
1UR H3  H3  H 0 1 N N N -5.547 -35.401 17.471 -6.490 -0.748 0.001  H3  1UR 23 
1UR H4  H4  H 0 1 N N N -4.255 -34.083 15.807 -5.302 -2.901 -0.004 H4  1UR 24 
1UR H5  H5  H 0 1 N N N -4.520 -34.624 13.384 -2.849 -2.974 -0.004 H5  1UR 25 
1UR H6  H6  H 0 1 N N N -8.063 -39.439 10.397 0.916  -2.004 0.004  H6  1UR 26 
1UR H7  H7  H 0 1 N N N -7.878 -39.670 7.952  3.366  -2.196 0.004  H7  1UR 27 
1UR H8  H8  H 0 1 N N N -6.979 -38.933 4.715  6.711  -1.426 0.011  H8  1UR 28 
1UR H9  H9  H 0 1 N N N -5.221 -36.333 7.815  3.701  2.081  -0.011 H9  1UR 29 
1UR H10 H10 H 0 1 N N N -5.399 -36.086 10.249 1.252  2.273  -0.018 H10 1UR 30 
# 
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 
1UR OAC CAB DOUB N N 1  
1UR OAA CAB SING N N 2  
1UR CAB CAD SING N N 3  
1UR CAD CAI DOUB Y N 4  
1UR CAD CAE SING Y N 5  
1UR CAI CAH SING Y N 6  
1UR CAE CAF DOUB Y N 7  
1UR CAH CAG DOUB Y N 8  
1UR CAF CAG SING Y N 9  
1UR CAG CAJ SING N N 10 
1UR CAJ OAT SING N N 11 
1UR CAJ CAK DOUB N N 12 
1UR OAT CAS SING N N 13 
1UR CAK CAL SING N N 14 
1UR CAS CAR DOUB Y N 15 
1UR CAS CAN SING Y N 16 
1UR CAR CAQ SING Y N 17 
1UR CAL CAN SING N N 18 
1UR CAL OAM DOUB N N 19 
1UR CAN CAO DOUB Y N 20 
1UR CAQ CAP DOUB Y N 21 
1UR CAO CAP SING Y N 22 
1UR CAK H1  SING N N 23 
1UR CAO H2  SING N N 24 
1UR CAP H3  SING N N 25 
1UR CAQ H4  SING N N 26 
1UR CAR H5  SING N N 27 
1UR CAF H6  SING N N 28 
1UR CAE H7  SING N N 29 
1UR OAA H8  SING N N 30 
1UR CAI H9  SING N N 31 
1UR CAH H10 SING N N 32 
# 
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 
1UR SMILES           ACDLabs              12.01 "O=C(O)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3"                                                           
1UR InChI            InChI                1.03  "InChI=1S/C16H10O4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)" 
1UR InChIKey         InChI                1.03  GDILHIUGUNCNDU-UHFFFAOYSA-N                                                                      
1UR SMILES_CANONICAL CACTVS               3.370 "OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2"                                                            
1UR SMILES           CACTVS               3.370 "OC(=O)c1ccc(cc1)C2=CC(=O)c3ccccc3O2"                                                            
1UR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=O)O"                                                        
1UR SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C(=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 
1UR "SYSTEMATIC NAME" ACDLabs              12.01 "4-(4-oxo-4H-chromen-2-yl)benzoic acid"       
1UR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(4-oxidanylidenechromen-2-yl)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 
1UR "Create component" 2013-06-12 RCSB 
1UR "Initial release"  2013-10-30 RCSB 
# 
