data_XBG
# 
_chem_comp.id                                    XBG 
_chem_comp.name                                  "(2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-09-27 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        155.194 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XBG 
_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        2X92 
_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 
XBG NBB  NBB  N 0 1 N N N 29.711 -4.602 -23.642 0.121  -1.040 -0.590 NBB  XBG 1  
XBG CAZ  CAZ  C 0 1 N N S 31.177 -4.860 -23.595 1.025  0.137  -0.645 CAZ  XBG 2  
XBG CAT  CAT  C 0 1 N N N 31.784 -5.032 -25.013 2.288  -0.127 0.133  CAT  XBG 3  
XBG OAC  OAC  O 0 1 N N N 31.102 -5.625 -25.872 2.319  -1.015 0.952  OAC  XBG 4  
XBG CAN  CAN  C 0 1 N N N 29.631 -7.474 -21.442 -2.223 1.104  0.706  CAN  XBG 5  
XBG OAF  OAF  O 0 1 N N N 32.904 -4.522 -25.226 3.379  0.625  -0.083 OAF  XBG 6  
XBG CAQ  CAQ  C 0 1 N N N 31.315 -6.142 -22.765 0.191  1.256  0.028  CAQ  XBG 7  
XBG CAY  CAY  C 0 1 N N S 30.116 -6.062 -21.811 -1.241 0.970  -0.474 CAY  XBG 8  
XBG CBA  CBA  C 0 1 N N S 28.992 -5.445 -22.655 -1.237 -0.524 -0.874 CBA  XBG 9  
XBG CAL  CAL  C 0 1 N N N 28.447 -7.820 -22.367 -3.185 -0.098 0.536  CAL  XBG 10 
XBG CAO  CAO  C 0 1 N N N 28.291 -6.642 -23.334 -2.239 -1.228 0.064  CAO  XBG 11 
XBG HBB  HBB  H 0 1 N N N 29.373 -4.814 -24.559 0.157  -1.482 0.316  HBB  XBG 12 
XBG HBA  HBA  H 0 1 N N N 28.245 -4.849 -22.111 -1.504 -0.666 -1.921 HBA  XBG 13 
XBG HAZ  HAZ  H 0 1 N N N 31.727 -4.015 -23.154 1.258  0.395  -1.678 HAZ  XBG 14 
XBG HAO1 HAO1 H 0 0 N N N 27.228 -6.421 -23.510 -2.798 -1.990 -0.480 HAO1 XBG 15 
XBG HAO2 HAO2 H 0 0 N N N 28.734 -6.865 -24.316 -1.720 -1.670 0.914  HAO2 XBG 16 
XBG HAY  HAY  H 0 1 N N N 30.377 -5.505 -20.899 -1.515 1.622  -1.303 HAY  XBG 17 
XBG HAL1 HAL1 H 0 0 N N N 27.528 -7.960 -21.779 -3.652 -0.356 1.486  HAL1 XBG 18 
XBG HAL2 HAL2 H 0 0 N N N 28.631 -8.758 -22.912 -3.942 0.117  -0.219 HAL2 XBG 19 
XBG HAN1 HAN1 H 0 0 N N N 29.308 -7.499 -20.391 -1.692 1.036  1.655  HAN1 XBG 20 
XBG HAN2 HAN2 H 0 0 N N N 30.444 -8.205 -21.568 -2.770 2.045  0.642  HAN2 XBG 21 
XBG HAQ1 HAQ1 H 0 0 N N N 32.269 -6.173 -22.218 0.243  1.175  1.114  HAQ1 XBG 22 
XBG HAQ2 HAQ2 H 0 0 N N N 31.319 -7.055 -23.378 0.529  2.239  -0.300 HAQ2 XBG 23 
XBG HAF  HAF  H 0 1 N N N 33.147 -4.658 -26.134 4.165  0.419  0.441  HAF  XBG 24 
# 
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 
XBG NBB CBA  SING N N 1  
XBG NBB CAZ  SING N N 2  
XBG CBA CAO  SING N N 3  
XBG CBA CAY  SING N N 4  
XBG CAO CAL  SING N N 5  
XBG CAL CAN  SING N N 6  
XBG CAN CAY  SING N N 7  
XBG CAY CAQ  SING N N 8  
XBG CAQ CAZ  SING N N 9  
XBG CAZ CAT  SING N N 10 
XBG CAT OAF  SING N N 11 
XBG CAT OAC  DOUB N N 12 
XBG NBB HBB  SING N N 13 
XBG CBA HBA  SING N N 14 
XBG CAZ HAZ  SING N N 15 
XBG CAO HAO1 SING N N 16 
XBG CAO HAO2 SING N N 17 
XBG CAY HAY  SING N N 18 
XBG CAL HAL1 SING N N 19 
XBG CAL HAL2 SING N N 20 
XBG CAN HAN1 SING N N 21 
XBG CAN HAN2 SING N N 22 
XBG CAQ HAQ1 SING N N 23 
XBG CAQ HAQ2 SING N N 24 
XBG OAF HAF  SING N N 25 
# 
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 
XBG SMILES           ACDLabs              10.04 "O=C(O)C1NC2CCCC2C1"                                                                     
XBG SMILES_CANONICAL CACTVS               3.352 "OC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1"                                                      
XBG SMILES           CACTVS               3.352 "OC(=O)[CH]1C[CH]2CCC[CH]2N1"                                                            
XBG SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C1C[C@H]2C[C@H](N[C@H]2C1)C(=O)O"                                                       
XBG SMILES           "OpenEye OEToolkits" 1.6.1 "C1CC2CC(NC2C1)C(=O)O"                                                                   
XBG InChI            InChI                1.03  "InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1" 
XBG InChIKey         InChI                1.03  OQHKEWIEKYQINX-ACZMJKKPSA-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 
XBG "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid"                   
XBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[d]pyrrole-2-carboxylic 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 
XBG "Create component"  2010-09-27 EBI  
XBG "Modify descriptor" 2011-06-04 RCSB 
# 
