data_ALR
# 
_chem_comp.id                                    ALR 
_chem_comp.name                                  ALRESTATIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H9 N O4" 
_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                    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                        255.226 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALR 
_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        1AZ1 
_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 
ALR C1  C1  C 0 1 Y N N 20.472 23.527 57.927 -1.220 -0.174 -0.811 C1  ALR 1  
ALR C2  C2  C 0 1 Y N N 19.894 25.551 59.099 1.220  -0.176 -0.811 C2  ALR 2  
ALR C3  C3  C 0 1 N N N 21.299 26.058 58.869 1.179  -0.450 0.632  C3  ALR 3  
ALR C4  C4  C 0 1 N N N 21.934 23.921 57.888 -1.180 -0.454 0.631  C4  ALR 4  
ALR O5  O5  O 0 1 N N N 21.667 27.195 59.167 2.217  -0.569 1.254  O5  ALR 5  
ALR O6  O6  O 0 1 N N N 22.838 23.165 57.491 -2.218 -0.574 1.253  O6  ALR 6  
ALR C7  C7  C 0 1 N N N 23.647 25.546 58.558 -0.000 -0.844 2.708  C7  ALR 7  
ALR C8  C8  C 0 1 Y N N 19.482 24.292 58.606 0.000  -0.042 -1.511 C8  ALR 8  
ALR C9  C9  C 0 1 Y N N 18.168 23.759 58.926 0.000  0.221  -2.896 C9  ALR 9  
ALR C10 C10 C 0 1 Y N N 17.229 24.503 59.662 1.231  0.348  -3.564 C10 ALR 10 
ALR C11 C11 C 0 1 Y N N 17.647 25.754 60.164 2.400  0.216  -2.872 C11 ALR 11 
ALR C12 C12 C 0 1 Y N N 18.958 26.255 59.906 2.413  -0.044 -1.507 C12 ALR 12 
ALR C16 C16 C 0 1 Y N N 20.087 22.218 57.559 -2.413 -0.040 -1.507 C16 ALR 13 
ALR C17 C17 C 0 1 Y N N 18.876 21.652 58.023 -2.400 0.219  -2.872 C17 ALR 14 
ALR C18 C18 C 0 1 Y N N 17.879 22.438 58.618 -1.230 0.350  -3.564 C18 ALR 15 
ALR N22 N22 N 0 1 N N N 22.221 25.170 58.386 -0.000 -0.570 1.269  N22 ALR 16 
ALR C23 C23 C 0 1 N N N 24.330 26.143 57.367 0.000  0.458  3.467  C23 ALR 17 
ALR O24 O24 O 0 1 N N N 24.002 25.757 56.257 0.000  1.506  2.867  O24 ALR 18 
ALR O27 O27 O 0 1 N N N 25.208 26.974 57.556 0.000  0.452  4.809  O27 ALR 19 
ALR H71 1H7 H 0 1 N N N 23.751 26.230 59.432 0.888  -1.417 2.969  H71 ALR 20 
ALR H72 2H7 H 0 1 N N N 24.226 24.664 58.919 -0.891 -1.416 2.969  H72 ALR 21 
ALR H10 H10 H 0 1 N N N 16.209 24.121 59.837 1.251  0.551  -4.624 H10 ALR 22 
ALR H11 H11 H 0 1 N N N 16.939 26.348 60.766 3.338  0.316  -3.398 H11 ALR 23 
ALR H12 H12 H 0 1 N N N 19.258 27.220 60.346 3.354  -0.143 -0.986 H12 ALR 24 
ALR H16 H16 H 0 1 N N N 20.743 21.627 56.897 -3.354 -0.138 -0.986 H16 ALR 25 
ALR H17 H17 H 0 1 N N N 18.704 20.567 57.917 -3.337 0.321  -3.398 H17 ALR 26 
ALR H18 H18 H 0 1 N N N 16.881 22.023 58.840 -1.250 0.552  -4.625 H18 ALR 27 
ALR HO2 HO2 H 0 1 N N N 25.641 27.352 56.800 0.000  1.288  5.296  HO2 ALR 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 
ALR C1  C4  SING N N 1  
ALR C1  C8  DOUB Y N 2  
ALR C1  C16 SING Y N 3  
ALR C2  C3  SING N N 4  
ALR C2  C8  SING Y N 5  
ALR C2  C12 DOUB Y N 6  
ALR C3  O5  DOUB N N 7  
ALR C3  N22 SING N N 8  
ALR C4  O6  DOUB N N 9  
ALR C4  N22 SING N N 10 
ALR C7  N22 SING N N 11 
ALR C7  C23 SING N N 12 
ALR C7  H71 SING N N 13 
ALR C7  H72 SING N N 14 
ALR C8  C9  SING Y N 15 
ALR C9  C10 SING Y N 16 
ALR C9  C18 DOUB Y N 17 
ALR C10 C11 DOUB Y N 18 
ALR C10 H10 SING N N 19 
ALR C11 C12 SING Y N 20 
ALR C11 H11 SING N N 21 
ALR C12 H12 SING N N 22 
ALR C16 C17 DOUB Y N 23 
ALR C16 H16 SING N N 24 
ALR C17 C18 SING Y N 25 
ALR C17 H17 SING N N 26 
ALR C18 H18 SING N N 27 
ALR C23 O24 DOUB N N 28 
ALR C23 O27 SING N N 29 
ALR O27 HO2 SING N N 30 
# 
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 
ALR SMILES           ACDLabs              10.04 O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O                                                                  
ALR InChI            InChI                1.02b InChI=1/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)/f/h16H 
ALR InChIKey         InChI                1.02b GCUCIFQCGJIRNT-WYUMXYHSCQ                                                                           
ALR SMILES_CANONICAL CACTVS               3.341 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23                                                                  
ALR SMILES           CACTVS               3.341 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23                                                                  
ALR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O                                                                
ALR SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O                                                                
# 
_pdbx_chem_comp_identifier.comp_id           ALR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid" 
# 
