data_RPH
# 
_chem_comp.id                                    RPH 
_chem_comp.name                                  6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALDEHYDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N O2" 
_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                        169.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RPH 
_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        1A2C 
_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 
RPH O2   O2   O 0 1 N N N 15.522 -13.947 19.768 1.814  0.609  -2.398 O2   RPH 1  
RPH OH2  OH2  O 0 1 N N N 20.409 -17.461 20.107 1.047  -0.035 3.358  OH2  RPH 2  
RPH N5   N5   N 0 1 N N N 17.262 -14.761 21.976 0.467  -1.029 -0.823 N5   RPH 3  
RPH C7   C7   C 0 1 N N N 16.007 -13.108 20.529 0.706  0.374  -2.816 C7   RPH 4  
RPH C8   C8   C 0 1 N N S 17.151 -13.511 21.311 -0.198 -0.566 -2.064 C8   RPH 5  
RPH C9   C9   C 0 1 N N N 18.536 -13.275 20.659 -1.485 0.168  -1.640 C9   RPH 6  
RPH C10  C10  C 0 1 N N S 19.539 -14.175 21.363 -1.492 0.097  -0.087 C10  RPH 7  
RPH C11  C11  C 0 1 N N N 20.841 -14.395 20.604 -0.796 1.366  0.412  C11  RPH 8  
RPH C12  C12  C 0 1 N N N 20.607 -15.131 19.215 -0.398 1.224  1.879  C12  RPH 9  
RPH C13  C13  C 0 1 N N R 19.730 -16.368 19.498 0.601  0.070  2.004  C13  RPH 10 
RPH C14  C14  C 0 1 N N N 18.328 -16.047 20.146 -0.101 -1.222 1.591  C14  RPH 11 
RPH C15  C15  C 0 1 N N S 18.518 -15.334 21.587 -0.623 -1.143 0.188  C15  RPH 12 
RPH HO2  HO2  H 0 1 N N N 19.868 -18.222 20.281 1.476  0.803  3.577  HO2  RPH 13 
RPH HN5  HN5  H 0 1 N N N 16.469 -15.378 21.802 0.794  -1.967 -1.001 HN5  RPH 14 
RPH H7   H7   H 0 1 N N N 15.490 -12.133 20.512 0.364  0.838  -3.729 H7   RPH 15 
RPH H8   H8   H 0 1 N N N 16.861 -12.787 22.108 -0.449 -1.421 -2.692 H8   RPH 16 
RPH H91  1H9  H 0 1 N N N 18.524 -13.420 19.553 -2.361 -0.335 -2.047 H91  RPH 17 
RPH H92  2H9  H 0 1 N N N 18.839 -12.202 20.663 -1.455 1.206  -1.972 H92  RPH 18 
RPH H10  H10  H 0 1 N N N 20.059 -13.840 22.290 -2.498 -0.005 0.318  H10  RPH 19 
RPH H111 1H11 H 0 0 N N N 21.394 -13.437 20.465 -1.474 2.212  0.304  H111 RPH 20 
RPH H112 2H11 H 0 0 N N N 21.585 -14.940 21.229 0.096  1.544  -0.186 H112 RPH 21 
RPH H121 1H12 H 0 0 N N N 20.179 -14.461 18.432 -1.282 1.009  2.479  H121 RPH 22 
RPH H122 2H12 H 0 0 N N N 21.556 -15.380 18.686 0.064  2.149  2.223  H122 RPH 23 
RPH H13  H13  H 0 1 N N N 19.485 -16.738 18.475 1.454  0.250  1.349  H13  RPH 24 
RPH H141 1H14 H 0 0 N N N 17.686 -15.440 19.465 0.602  -2.051 1.663  H141 RPH 25 
RPH H142 2H14 H 0 0 N N N 17.685 -16.955 20.214 -0.933 -1.403 2.271  H142 RPH 26 
RPH H15  H15  H 0 1 N N N 18.864 -16.051 22.366 -1.206 -2.040 -0.016 H15  RPH 27 
# 
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 
RPH O2  C7   DOUB N N 1  
RPH OH2 C13  SING N N 2  
RPH OH2 HO2  SING N N 3  
RPH N5  C8   SING N N 4  
RPH N5  C15  SING N N 5  
RPH N5  HN5  SING N N 6  
RPH C7  C8   SING N N 7  
RPH C7  H7   SING N N 8  
RPH C8  C9   SING N N 9  
RPH C8  H8   SING N N 10 
RPH C9  C10  SING N N 11 
RPH C9  H91  SING N N 12 
RPH C9  H92  SING N N 13 
RPH C10 C11  SING N N 14 
RPH C10 C15  SING N N 15 
RPH C10 H10  SING N N 16 
RPH C11 C12  SING N N 17 
RPH C11 H111 SING N N 18 
RPH C11 H112 SING N N 19 
RPH C12 C13  SING N N 20 
RPH C12 H121 SING N N 21 
RPH C12 H122 SING N N 22 
RPH C13 C14  SING N N 23 
RPH C13 H13  SING N N 24 
RPH C14 C15  SING N N 25 
RPH C14 H141 SING N N 26 
RPH C14 H142 SING N N 27 
RPH C15 H15  SING N N 28 
# 
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 
RPH SMILES           ACDLabs              10.04 O=CC1NC2CC(O)CCC2C1                                                                 
RPH InChI            InChI                1.02b InChI=1/C9H15NO2/c11-5-7-3-6-1-2-8(12)4-9(6)10-7/h5-10,12H,1-4H2/t6-,7-,8+,9-/m0/s1 
RPH InChIKey         InChI                1.02b KEECRFMFXJKBLP-MAUMQABQBZ                                                           
RPH SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CC[C@H]2C[C@H](N[C@H]2C1)C=O                                                
RPH SMILES           CACTVS               3.341 O[CH]1CC[CH]2C[CH](N[CH]2C1)C=O                                                     
RPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2)C=O)O                                              
RPH SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CC2C1CC(N2)C=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 
RPH "SYSTEMATIC NAME" ACDLabs              10.04 (2S,3aS,6R,7aS)-6-hydroxyoctahydro-1H-indole-2-carbaldehyde                    
RPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3aS,6R,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbaldehyde 
# 
