data_1YE
# 
_chem_comp.id                                    1YE 
_chem_comp.name                                  "(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-02 
_chem_comp.pdbx_modified_date                    2013-08-16 
_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                        282.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1YE 
_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        4LOL 
_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 
1YE OAD OAD O 0 1 N N N 23.110 -30.875 -10.641 1.128  -3.416 -0.108 OAD 1YE 1  
1YE CAQ CAQ C 0 1 N N N 22.129 -30.227 -11.045 0.765  -2.256 -0.043 CAQ 1YE 2  
1YE CAS CAS C 0 1 Y N N 21.271 -29.507 -10.211 1.724  -1.130 -0.061 CAS 1YE 3  
1YE CAJ CAJ C 0 1 Y N N 21.543 -29.376 -8.863  3.057  -1.327 -0.418 CAJ 1YE 4  
1YE CAH CAH C 0 1 Y N N 20.672 -28.632 -8.080  3.923  -0.255 -0.430 CAH 1YE 5  
1YE CAN CAN C 0 1 Y N N 19.523 -28.032 -8.589  3.468  1.011  -0.090 CAN 1YE 6  
1YE CAA CAA C 0 1 N N N 18.705 -27.286 -7.681  4.424  2.176  -0.110 CAA 1YE 7  
1YE CAO CAO C 0 1 Y N N 19.245 -28.146 -9.959  2.153  1.216  0.266  CAO 1YE 8  
1YE CAB CAB C 0 1 N N N 18.109 -27.577 -10.574 1.679  2.599  0.633  CAB 1YE 9  
1YE CAT CAT C 0 1 Y N N 20.122 -28.874 -10.718 1.260  0.148  0.289  CAT 1YE 10 
1YE OAL OAL O 0 1 N N N 19.779 -28.958 -12.005 -0.023 0.349  0.649  OAL 1YE 11 
1YE CAU CAU C 0 1 Y N N 20.647 -29.548 -12.847 -0.985 -0.562 0.405  CAU 1YE 12 
1YE CAR CAR C 0 1 Y N N 21.819 -30.175 -12.391 -0.663 -1.884 0.053  CAR 1YE 13 
1YE CAI CAI C 0 1 Y N N 22.670 -30.772 -13.293 -1.668 -2.817 -0.189 CAI 1YE 14 
1YE CAF CAF C 0 1 Y N N 22.347 -30.735 -14.620 -2.989 -2.436 -0.087 CAF 1YE 15 
1YE CAG CAG C 0 1 Y N N 21.187 -30.093 -15.045 -3.312 -1.132 0.256  CAG 1YE 16 
1YE CAP CAP C 0 1 Y N N 20.319 -29.475 -14.175 -2.325 -0.197 0.489  CAP 1YE 17 
1YE CAK CAK C 0 1 N N N 19.154 -28.836 -14.625 -2.699 1.215  0.861  CAK 1YE 18 
1YE CAM CAM C 0 1 N N N 19.089 -27.307 -14.266 -2.719 2.072  -0.378 CAM 1YE 19 
1YE OAE OAE O 0 1 N N N 20.115 -26.650 -14.018 -3.028 3.375  -0.288 OAE 1YE 20 
1YE OAC OAC O 0 1 N N N 17.962 -26.787 -14.244 -2.456 1.587  -1.453 OAC 1YE 21 
1YE H1  H1  H 0 1 N N N 22.415 -29.842 -8.428  3.409  -2.313 -0.683 H1  1YE 22 
1YE H2  H2  H 0 1 N N N 20.895 -28.513 -7.030  4.957  -0.400 -0.705 H2  1YE 23 
1YE H3  H3  H 0 1 N N N 17.942 -27.948 -7.246  4.416  2.635  -1.098 H3  1YE 24 
1YE H4  H4  H 0 1 N N N 19.332 -26.873 -6.878  4.118  2.910  0.635  H4  1YE 25 
1YE H5  H5  H 0 1 N N N 18.213 -26.464 -8.222  5.430  1.824  0.119  H5  1YE 26 
1YE H6  H6  H 0 1 N N N 17.276 -28.295 -10.542 1.327  3.111  -0.262 H6  1YE 27 
1YE H7  H7  H 0 1 N N N 17.823 -26.660 -10.039 0.865  2.525  1.354  H7  1YE 28 
1YE H8  H8  H 0 1 N N N 18.343 -27.333 -11.621 2.504  3.160  1.072  H8  1YE 29 
1YE H9  H9  H 0 1 N N N 23.574 -31.259 -12.959 -1.415 -3.833 -0.456 H9  1YE 30 
1YE H10 H10 H 0 1 N N N 22.995 -31.207 -15.344 -3.774 -3.154 -0.274 H10 1YE 31 
1YE H11 H11 H 0 1 N N N 20.959 -30.080 -16.101 -4.350 -0.841 0.332  H11 1YE 32 
1YE H12 H12 H 0 1 N N N 18.286 -29.336 -14.170 -3.687 1.220  1.322  H12 1YE 33 
1YE H13 H13 H 0 1 N N N 19.103 -28.938 -15.719 -1.968 1.611  1.565  H13 1YE 34 
1YE H14 H14 H 0 1 N N N 19.877 -25.751 -13.826 -3.027 3.885  -1.110 H14 1YE 35 
# 
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 
1YE CAG CAF DOUB Y N 1  
1YE CAG CAP SING Y N 2  
1YE CAK CAM SING N N 3  
1YE CAK CAP SING N N 4  
1YE CAF CAI SING Y N 5  
1YE CAM OAC DOUB N N 6  
1YE CAM OAE SING N N 7  
1YE CAP CAU DOUB Y N 8  
1YE CAI CAR DOUB Y N 9  
1YE CAU CAR SING Y N 10 
1YE CAU OAL SING N N 11 
1YE CAR CAQ SING N N 12 
1YE OAL CAT SING N N 13 
1YE CAQ OAD DOUB N N 14 
1YE CAQ CAS SING N N 15 
1YE CAT CAS DOUB Y N 16 
1YE CAT CAO SING Y N 17 
1YE CAB CAO SING N N 18 
1YE CAS CAJ SING Y N 19 
1YE CAO CAN DOUB Y N 20 
1YE CAJ CAH DOUB Y N 21 
1YE CAN CAH SING Y N 22 
1YE CAN CAA SING N N 23 
1YE CAJ H1  SING N N 24 
1YE CAH H2  SING N N 25 
1YE CAA H3  SING N N 26 
1YE CAA H4  SING N N 27 
1YE CAA H5  SING N N 28 
1YE CAB H6  SING N N 29 
1YE CAB H7  SING N N 30 
1YE CAB H8  SING N N 31 
1YE CAI H9  SING N N 32 
1YE CAF H10 SING N N 33 
1YE CAG H11 SING N N 34 
1YE CAK H12 SING N N 35 
1YE CAK H13 SING N N 36 
1YE OAE H14 SING N N 37 
# 
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 
1YE SMILES           ACDLabs              12.01 "O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C"                                                                        
1YE InChI            InChI                1.03  "InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)" 
1YE InChIKey         InChI                1.03  XGOYIMQSIKSOBS-UHFFFAOYSA-N                                                                                  
1YE SMILES_CANONICAL CACTVS               3.385 "Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C"                                                                        
1YE SMILES           CACTVS               3.385 "Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C"                                                                        
1YE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O"                                                                        
1YE SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc2c(c1C)Oc3c(cccc3C2=O)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 
1YE "SYSTEMATIC NAME" ACDLabs              12.01 "(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid"            
1YE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic 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 
1YE "Create component" 2013-08-02 RCSB 
1YE "Initial release"  2013-08-21 RCSB 
# 
