data_157
# 
_chem_comp.id                                    157 
_chem_comp.name                                  6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         GR157368 
_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                        226.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     157 
_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        1QHR 
_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 
157 C1   C1   C 0 1 N N N 8.370  22.240 50.996 0.362  0.303  0.141  C1   157 1  
157 C2   C2   C 0 1 N N N 9.103  23.497 50.589 -0.357 -0.303 1.347  C2   157 2  
157 C3   C3   C 0 1 N N N 10.223 23.131 49.673 0.313  0.175  2.636  C3   157 3  
157 C4   C4   C 0 1 N N N 9.729  22.468 48.412 -0.406 -0.430 3.842  C4   157 4  
157 C5   C5   C 0 1 N N N 10.836 22.268 47.435 0.254  0.040  5.111  C5   157 5  
157 N6   N6   N 0 1 N N N 11.226 23.261 46.664 -0.221 -0.375 6.327  N6   157 6  
157 N7   N7   N 0 1 N N N 11.417 21.109 47.273 1.271  0.837  5.053  N7   157 7  
157 O8   O8   O 0 1 N N N 8.525  23.627 54.065 -2.631 -0.566 -1.212 O8   157 8  
157 O9   O9   O 0 1 N N N 5.332  22.521 54.466 -1.155 0.922  -4.164 O9   157 9  
157 C10  C10  C 0 1 N N R 6.341  21.640 52.466 0.411  0.431  -2.353 C10  157 10 
157 C11  C11  C 0 1 N N N 5.102  19.565 52.516 2.055  -0.809 -3.717 C11  157 11 
157 C12  C12  C 0 1 N N N 6.269  20.257 51.837 1.873  -0.046 -2.389 C12  157 12 
157 C13  C13  C 0 1 N N S 5.849  21.370 53.879 -0.245 -0.057 -3.661 C13  157 13 
157 C14  C14  C 0 1 N N N 4.730  20.380 53.743 0.944  -0.242 -4.636 C14  157 14 
157 C16  C16  C 0 1 N N R 7.737  22.245 52.386 -0.309 -0.175 -1.147 C16  157 15 
157 C15  C15  C 0 1 N N N 7.766  23.549 53.139 -1.752 0.259  -1.153 C15  157 16 
157 H11  1H1  H 0 1 N N N 7.597  21.990 50.231 0.310  1.390  0.196  H11  157 17 
157 H12  2H1  H 0 1 N N N 9.047  21.359 50.894 1.406  -0.011 0.145  H12  157 18 
157 H21  1H2  H 0 1 N N N 8.422  24.260 50.144 -0.305 -1.390 1.292  H21  157 19 
157 H22  2H2  H 0 1 N N N 9.449  24.089 51.467 -1.401 0.011  1.343  H22  157 20 
157 H31  1H3  H 0 1 N N N 10.861 24.015 49.441 0.261  1.263  2.690  H31  157 21 
157 H32  2H3  H 0 1 N N N 10.980 22.498 50.192 1.357  -0.138 2.640  H32  157 22 
157 H41  1H4  H 0 1 N N N 9.200  21.511 48.632 -0.354 -1.518 3.787  H41  157 23 
157 H42  2H4  H 0 1 N N N 8.880  23.031 47.958 -1.450 -0.116 3.837  H42  157 24 
157 HN61 1HN6 H 0 0 N N N 11.983 23.124 45.995 0.204  -0.071 7.144  HN61 157 25 
157 HN62 2HN6 H 0 0 N N N 11.461 24.055 47.258 -0.986 -0.969 6.370  HN62 157 26 
157 HN7  HN7  H 0 1 N N N 10.860 20.263 47.399 1.608  1.131  4.192  HN7  157 27 
157 HO9  HO9  H 0 1 N N N 5.024  22.352 55.348 -1.487 0.587  -5.008 HO9  157 28 
157 H10  H10  H 0 1 N N N 5.729  22.413 51.946 0.375  1.519  -2.301 H10  157 29 
157 H111 1H11 H 0 0 N N N 4.239  19.397 51.829 3.039  -0.609 -4.140 H111 157 30 
157 H112 2H11 H 0 0 N N N 5.311  18.495 52.753 1.914  -1.879 -3.565 H112 157 31 
157 H121 1H12 H 0 0 N N N 6.195  20.273 50.724 2.547  0.809  -2.355 H121 157 32 
157 H122 2H12 H 0 0 N N N 7.225  19.686 51.896 2.069  -0.710 -1.547 H122 157 33 
157 H13  H13  H 0 1 N N N 6.690  21.004 54.513 -0.757 -1.005 -3.499 H13  157 34 
157 H141 1H14 H 0 0 N N N 3.715  20.840 53.696 1.247  0.713  -5.062 H141 157 35 
157 H142 2H14 H 0 0 N N N 4.544  19.770 54.658 0.692  -0.954 -5.422 H142 157 36 
157 H16  H16  H 0 1 N N N 8.445  21.562 52.910 -0.257 -1.262 -1.202 H16  157 37 
157 H15  H15  H 0 1 N N N 7.205  24.489 53.006 -1.999 1.309  -1.104 H15  157 38 
# 
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 
157 C1  C2   SING N N 1  
157 C1  C16  SING N N 2  
157 C1  H11  SING N N 3  
157 C1  H12  SING N N 4  
157 C2  C3   SING N N 5  
157 C2  H21  SING N N 6  
157 C2  H22  SING N N 7  
157 C3  C4   SING N N 8  
157 C3  H31  SING N N 9  
157 C3  H32  SING N N 10 
157 C4  C5   SING N N 11 
157 C4  H41  SING N N 12 
157 C4  H42  SING N N 13 
157 C5  N6   SING N N 14 
157 C5  N7   DOUB N N 15 
157 N6  HN61 SING N N 16 
157 N6  HN62 SING N N 17 
157 N7  HN7  SING N N 18 
157 O8  C15  DOUB N N 19 
157 O9  C13  SING N N 20 
157 O9  HO9  SING N N 21 
157 C10 C12  SING N N 22 
157 C10 C13  SING N N 23 
157 C10 C16  SING N N 24 
157 C10 H10  SING N N 25 
157 C11 C12  SING N N 26 
157 C11 C14  SING N N 27 
157 C11 H111 SING N N 28 
157 C11 H112 SING N N 29 
157 C12 H121 SING N N 30 
157 C12 H122 SING N N 31 
157 C13 C14  SING N N 32 
157 C13 H13  SING N N 33 
157 C14 H141 SING N N 34 
157 C14 H142 SING N N 35 
157 C16 C15  SING N N 36 
157 C16 H16  SING N N 37 
157 C15 H15  SING N N 38 
# 
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 
157 SMILES           ACDLabs              10.04 O=CC(CCCCC(=[N@H])N)C1CCCC1O                                                                                                   
157 InChI            InChI                1.02b InChI=1/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1/f/h13H,14H2/b13-12+ 
157 InChIKey         InChI                1.02b FCDJKFJACUMSOZ-XEHUKVKDDY                                                                                                      
157 SMILES_CANONICAL CACTVS               3.341 NC(=N)CCCC[C@@H](C=O)[C@H]1CCC[C@@H]1O                                                                                         
157 SMILES           CACTVS               3.341 NC(=N)CCCC[CH](C=O)[CH]1CCC[CH]1O                                                                                              
157 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@@H]([C@H](C1)O)[C@@H](CCCCC(=N)N)C=O                                                                                     
157 SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(C(C1)O)C(CCCCC(=N)N)C=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 
157 "SYSTEMATIC NAME" ACDLabs              10.04 (1E,6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide 
157 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxo-heptanimidamide   
# 
