data_11P
# 
_chem_comp.id                                    11P 
_chem_comp.name                                  "[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O7 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        309.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     11P 
_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        2RAH 
_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 
11P O5   O5   O 0 1 N N N 16.153 -32.730 28.022 3.487  -0.520 -0.634 O5   11P 1  
11P O6   O6   O 0 1 N N N 17.424 -34.096 26.301 2.562  0.971  1.181  O6   11P 2  
11P O7   O7   O 0 1 N N N 16.014 -35.184 28.093 2.682  1.929  -1.151 O7   11P 3  
11P O8   O8   O 0 1 N N N 15.023 -36.764 26.177 0.715  -1.020 2.056  O8   11P 4  
11P P4   P4   P 0 1 N N N 16.189 -33.990 27.181 2.418  0.621  -0.250 P4   11P 5  
11P C1   C1   C 0 1 N N N 14.790 -34.149 26.034 0.731  0.002  -0.558 C1   11P 6  
11P O2   O2   O 0 1 N N N 13.705 -34.304 26.781 0.614  -0.402 -1.923 O2   11P 7  
11P P1   P1   P 0 1 N N N 15.075 -35.694 25.113 0.399  -1.423 0.529  P1   11P 8  
11P O10  O10  O 0 1 N N N 14.014 -35.796 24.040 1.261  -2.559 0.131  O10  11P 9  
11P O9   O9   O 0 1 N N N 16.449 -35.586 24.469 -1.147 -1.851 0.397  O9   11P 10 
11P C3   C3   C 0 1 N N R 14.424 -32.992 25.089 -0.281 1.112  -0.266 C3   11P 11 
11P C16  C16  C 0 1 N N N 15.344 -32.795 23.876 -0.213 1.522  1.221  C16  11P 12 
11P C17  C17  C 0 1 N N N 15.296 -31.310 23.525 -1.686 1.852  1.543  C17  11P 13 
11P C23  C23  C 0 1 Y N N 14.829 -30.687 24.821 -2.497 1.032  0.568  C23  11P 14 
11P C26  C26  C 0 1 Y N N 14.861 -29.342 25.175 -3.835 0.669  0.562  C26  11P 15 
11P C29  C29  C 0 1 Y N N 14.373 -29.009 26.438 -4.317 -0.103 -0.478 C29  11P 16 
11P N25  N25  N 0 1 Y N N 13.898 -29.949 27.279 -3.520 -0.492 -1.454 N25  11P 17 
11P C28  C28  C 0 1 Y N N 13.867 -31.252 26.945 -2.243 -0.165 -1.480 C28  11P 18 
11P C27  C27  C 0 1 Y N N 14.344 -31.633 25.692 -1.690 0.605  -0.474 C27  11P 19 
11P HO5  HO5  H 0 1 N N N 16.145 -32.963 28.943 4.407  -0.259 -0.495 HO5  11P 20 
11P HO7  HO7  H 0 1 N N N 15.977 -35.978 27.573 2.681  1.758  -2.103 HO7  11P 21 
11P HO8  HO8  H 0 1 N N N 15.012 -37.620 25.765 0.561  -1.732 2.691  HO8  11P 22 
11P HO2  HO2  H 0 1 N N N 13.953 -34.341 27.697 0.778  0.307  -2.559 HO2  11P 23 
11P HO9  HO9  H 0 1 N N N 16.355 -35.563 23.524 -1.766 -1.213 0.778  HO9  11P 24 
11P H3   H3   H 0 1 N N N 13.429 -33.359 24.798 -0.091 1.974  -0.906 H3   11P 25 
11P H161 1H16 H 0 0 N N N 14.994 -33.401 23.027 0.142  0.693  1.835  H161 11P 26 
11P H162 2H16 H 0 0 N N N 16.372 -33.113 24.105 0.421  2.398  1.353  H162 11P 27 
11P H171 1H17 H 0 0 N N N 16.281 -30.929 23.217 -1.923 1.564  2.568  H171 11P 28 
11P H172 2H17 H 0 0 N N N 14.642 -31.084 22.670 -1.877 2.915  1.395  H172 11P 29 
11P H26  H26  H 0 1 N N N 15.246 -28.590 24.502 -4.491 0.985  1.359  H26  11P 30 
11P H29  H29  H 0 1 N N N 14.376 -27.975 26.749 -5.358 -0.391 -0.492 H29  11P 31 
11P H28  H28  H 0 1 N N N 13.480 -31.988 27.634 -1.622 -0.503 -2.296 H28  11P 32 
# 
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 
11P C17 C16  SING N N 1  
11P C17 C23  SING N N 2  
11P C16 C3   SING N N 3  
11P O10 P1   DOUB N N 4  
11P O9  P1   SING N N 5  
11P C23 C26  DOUB N N 6  
11P C23 C27  SING N N 7  
11P C3  C27  SING N N 8  
11P C3  C1   SING N N 9  
11P P1  C1   SING N N 10 
11P P1  O8   SING N N 11 
11P C26 C29  SING N N 12 
11P C27 C28  DOUB N N 13 
11P C1  O2   SING N N 14 
11P C1  P4   SING N N 15 
11P O6  P4   DOUB N N 16 
11P C29 N25  DOUB N N 17 
11P C28 N25  SING N N 18 
11P P4  O5   SING N N 19 
11P P4  O7   SING N N 20 
11P O5  HO5  SING N N 21 
11P O7  HO7  SING N N 22 
11P O8  HO8  SING N N 23 
11P O2  HO2  SING N N 24 
11P O9  HO9  SING Y N 25 
11P C3  H3   SING Y N 26 
11P C16 H161 SING Y N 27 
11P C16 H162 SING N N 28 
11P C17 H171 SING Y N 29 
11P C17 H172 SING N N 30 
11P C26 H26  SING Y N 31 
11P C29 H29  SING N N 32 
11P C28 H28  SING Y N 33 
# 
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 
11P SMILES           ACDLabs              10.04 O=P(O)(O)C(O)(C2c1c(ccnc1)CC2)P(=O)(O)O                                                                                                       
11P InChI            InChI                1.02b InChI=1/C9H13NO7P2/c11-9(18(12,13)14,19(15,16)17)8-2-1-6-3-4-10-5-7(6)8/h3-5,8,11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t8-/m1/s1/f/h12-13,15-16H 
11P InChIKey         InChI                1.02b WBALRBOBYFLYPZ-DBCKVZCHDI                                                                                                                     
11P SMILES_CANONICAL CACTVS               3.341 OC([C@@H]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O                                                                                                
11P SMILES           CACTVS               3.341 OC([CH]1CCc2ccncc12)([P](O)(O)=O)[P](O)(O)=O                                                                                                  
11P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cncc2c1CC[C@H]2C(O)(P(=O)(O)O)P(=O)(O)O                                                                                                     
11P SMILES           "OpenEye OEToolkits" 1.5.0 c1cncc2c1CCC2C(O)(P(=O)(O)O)P(=O)(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 
11P "SYSTEMATIC NAME" ACDLabs              10.04 "[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methanediyl]bis(phosphonic acid)"   
11P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-hydroxy-phosphono-methyl]phosphonic acid" 
# 
