data_HXP
# 
_chem_comp.id                                    HXP 
_chem_comp.name                                  "3,6-DIHYDROXY-XANTHENE-9-PROPIONIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 O5" 
_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                        286.279 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HXP 
_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        1XAN 
_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 
HXP C1     C1     C 0 1 Y N N 84.280 -5.475 35.247 -1.149 1.173  1.814  C1     HXP 1  
HXP C2     C2     C 0 1 Y N N 85.417 -6.234 34.876 -2.384 0.903  2.369  C2     HXP 2  
HXP C3     C3     C 0 1 Y N N 85.427 -7.609 35.014 -3.229 -0.007 1.750  C3     HXP 3  
HXP O3     O3     O 0 1 N N N 86.608 -8.191 34.613 -4.451 -0.271 2.285  O3     HXP 4  
HXP C4     C4     C 0 1 Y N N 84.321 -8.269 35.494 -2.829 -0.647 0.592  C4     HXP 5  
HXP C4A    C4A    C 0 1 Y N N 83.156 -7.570 35.855 -1.577 -0.385 0.035  C4A    HXP 6  
HXP O10    O10    O 0 1 N N N 82.039 -8.298 36.349 -1.231 -1.052 -1.079 O10    HXP 7  
HXP C5A    C5A    C 0 1 Y N N 80.957 -7.502 36.668 -0.372 -0.398 -1.881 C5A    HXP 8  
HXP C5     C5     C 0 1 Y N N 79.868 -8.218 37.146 -0.403 -0.685 -3.246 C5     HXP 9  
HXP C6     C6     C 0 1 Y N N 78.660 -7.594 37.535 0.483  -0.072 -4.111 C6     HXP 10 
HXP O6     O6     O 0 1 N N N 77.544 -8.285 38.017 0.445  -0.360 -5.439 O6     HXP 11 
HXP C7     C7     C 0 1 Y N N 78.589 -6.210 37.445 1.413  0.836  -3.626 C7     HXP 12 
HXP C8     C8     C 0 1 Y N N 79.697 -5.487 36.972 1.442  1.128  -2.277 C8     HXP 13 
HXP C8A    C8A    C 0 1 Y N N 80.897 -6.120 36.586 0.551  0.519  -1.412 C8A    HXP 14 
HXP C9     C9     C 0 1 N N N 81.971 -5.407 36.120 0.592  0.868  0.053  C9     HXP 15 
HXP C9A    C9A    C 0 1 Y N N 83.109 -6.141 35.753 -0.751 0.537  0.653  C9A    HXP 16 
HXP "C1'"  "C1'"  C 0 1 N N N 81.888 -3.914 36.029 1.682  0.050  0.748  "C1'"  HXP 17 
HXP "C2'"  "C2'"  C 0 1 N N N 83.027 -2.922 35.708 1.719  0.408  2.235  "C2'"  HXP 18 
HXP "C3'"  "C3'"  C 0 1 N N N 82.766 -1.367 35.895 2.793  -0.396 2.920  "C3'"  HXP 19 
HXP "O1'"  "O1'"  O 0 1 N N N 83.119 -0.616 34.974 3.461  -1.176 2.283  "O1'"  HXP 20 
HXP "O2'"  "O2'"  O 0 1 N N N 82.234 -0.947 36.938 3.008  -0.246 4.236  "O2'"  HXP 21 
HXP H1     H1     H 0 1 N N N 84.306 -4.377 35.143 -0.490 1.885  2.289  H1     HXP 22 
HXP H2     H2     H 0 1 N N N 86.316 -5.742 34.469 -2.691 1.398  3.278  H2     HXP 23 
HXP HO3    HO3    H 0 1 N N N 86.614 -9.136 34.707 -4.334 -1.008 2.899  HO3    HXP 24 
HXP H4     H4     H 0 1 N N N 84.368 -9.366 35.590 -3.491 -1.355 0.114  H4     HXP 25 
HXP H5     H5     H 0 1 N N N 79.965 -9.314 37.218 -1.125 -1.391 -3.629 H5     HXP 26 
HXP HO6    HO6    H 0 1 N N N 76.732 -7.865 38.278 1.042  -1.108 -5.580 HO6    HXP 27 
HXP H7     H7     H 0 1 N N N 77.663 -5.691 37.745 2.110  1.312  -4.300 H7     HXP 28 
HXP H8     H8     H 0 1 N N N 79.622 -4.388 36.901 2.163  1.836  -1.895 H8     HXP 29 
HXP H9     H9     H 0 1 N N N 82.513 -4.495 35.775 0.797  1.932  0.173  H9     HXP 30 
HXP "H1'1" "1H1'" H 0 0 N N N 81.080 -3.699 35.290 2.649  0.276  0.297  "H1'1" HXP 31 
HXP "H1'2" "2H1'" H 0 0 N N N 81.453 -3.574 36.997 1.468  -1.011 0.635  "H1'2" HXP 32 
HXP "H2'1" "1H2'" H 0 0 N N N 83.929 -3.208 36.296 0.753  0.183  2.687  "H2'1" HXP 33 
HXP "H2'2" "2H2'" H 0 0 N N N 83.380 -3.104 34.666 1.933  1.471  2.348  "H2'2" HXP 34 
HXP "HO2'" "'HO2" H 0 0 N N N 82.077 -0.016 37.049 3.697  -0.763 4.676  "HO2'" HXP 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 
HXP C1    C2     DOUB Y N 1  
HXP C1    C9A    SING Y N 2  
HXP C1    H1     SING N N 3  
HXP C2    C3     SING Y N 4  
HXP C2    H2     SING N N 5  
HXP C3    O3     SING N N 6  
HXP C3    C4     DOUB Y N 7  
HXP O3    HO3    SING N N 8  
HXP C4    C4A    SING Y N 9  
HXP C4    H4     SING N N 10 
HXP C4A   O10    SING N N 11 
HXP C4A   C9A    DOUB Y N 12 
HXP O10   C5A    SING N N 13 
HXP C5A   C5     DOUB Y N 14 
HXP C5A   C8A    SING Y N 15 
HXP C5    C6     SING Y N 16 
HXP C5    H5     SING N N 17 
HXP C6    O6     SING N N 18 
HXP C6    C7     DOUB Y N 19 
HXP O6    HO6    SING N N 20 
HXP C7    C8     SING Y N 21 
HXP C7    H7     SING N N 22 
HXP C8    C8A    DOUB Y N 23 
HXP C8    H8     SING N N 24 
HXP C8A   C9     SING N N 25 
HXP C9    C9A    SING N N 26 
HXP C9    "C1'"  SING N N 27 
HXP C9    H9     SING N N 28 
HXP "C1'" "C2'"  SING N N 29 
HXP "C1'" "H1'1" SING N N 30 
HXP "C1'" "H1'2" SING N N 31 
HXP "C2'" "C3'"  SING N N 32 
HXP "C2'" "H2'1" SING N N 33 
HXP "C2'" "H2'2" SING N N 34 
HXP "C3'" "O1'"  DOUB N N 35 
HXP "C3'" "O2'"  SING N N 36 
HXP "O2'" "HO2'" 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 
HXP SMILES           ACDLabs              10.04 "O=C(O)CCC2c3c(Oc1c2ccc(O)c1)cc(O)cc3"                                                                                
HXP SMILES_CANONICAL CACTVS               3.341 "OC(=O)CC[C@H]1c2ccc(O)cc2Oc3cc(O)ccc13"                                                                              
HXP SMILES           CACTVS               3.341 "OC(=O)CC[CH]1c2ccc(O)cc2Oc3cc(O)ccc13"                                                                               
HXP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O"                                                                                  
HXP SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)Oc3cc(ccc3C2CCC(=O)O)O"                                                                                  
HXP InChI            InChI                1.03  "InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)" 
HXP InChIKey         InChI                1.03  PFQGLFBMMPZYEU-UHFFFAOYSA-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 
HXP "SYSTEMATIC NAME" ACDLabs              10.04 "3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic acid" 
HXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3,6-dihydroxy-9H-xanthen-9-yl)propanoic 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 
HXP "Create component"  1999-07-08 RCSB 
HXP "Modify descriptor" 2011-06-04 RCSB 
# 
