data_BCC
# 
_chem_comp.id                                    BCC 
_chem_comp.name                                  6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-INDOLIZINE-3-CARBALDEHYDE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C16 H20 N2 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                    2009-01-07 
_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                        272.342 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     BCC 
_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        1B5G 
_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 
BCC C1   C1   C 0 1 N N N 16.409 -12.763 20.167 2.372  -0.097 -1.373 C1   BCC 1  
BCC O1   O1   O 0 1 N N N 15.994 -13.753 19.571 3.258  -0.895 -1.180 O1   BCC 2  
BCC C2   C2   C 0 1 N N S 17.797 -12.780 20.817 1.284  -0.406 -2.369 C2   BCC 3  
BCC C3   C3   C 0 1 N N N 18.965 -12.752 19.806 1.248  0.679  -3.463 C3   BCC 4  
BCC C4   C4   C 0 1 N N N 19.441 -14.231 19.710 -0.177 1.278  -3.386 C4   BCC 5  
BCC C5   C5   C 0 1 N N R 19.342 -14.698 21.176 -0.979 0.159  -2.686 C5   BCC 6  
BCC C6   C6   C 0 1 N N N 19.386 -16.210 21.424 -2.195 0.738  -1.976 C6   BCC 7  
BCC C7   C7   C 0 1 N N N 18.759 -16.654 22.734 -2.704 -0.248 -0.926 C7   BCC 8  
BCC C8   C8   C 0 1 N N S 17.497 -15.888 23.174 -1.652 -0.440 0.165  C8   BCC 9  
BCC C9   C9   C 0 1 N N N 17.239 -14.503 22.507 -0.332 -0.811 -0.461 C9   BCC 10 
BCC O2   O2   O 0 1 N N N 16.171 -13.954 22.737 0.473  -1.462 0.168  O2   BCC 11 
BCC N1   N1   N 0 1 N N N 18.063 -14.035 21.547 -0.037 -0.407 -1.705 N1   BCC 12 
BCC N2   N2   N 0 1 N N N 17.441 -15.798 24.644 -2.079 -1.512 1.074  N2   BCC 13 
BCC C10  C10  C 0 1 N N N 16.253 -16.692 22.709 -1.492 0.861  0.953  C10  BCC 14 
BCC C11  C11  C 0 1 Y N N 16.448 -18.142 23.161 -0.456 0.672  2.031  C11  BCC 15 
BCC C12  C12  C 0 1 Y N N 17.328 -18.982 22.492 0.873  0.941  1.766  C12  BCC 16 
BCC C13  C13  C 0 1 Y N N 17.516 -20.304 22.938 1.823  0.767  2.755  C13  BCC 17 
BCC C14  C14  C 0 1 Y N N 16.803 -20.772 24.041 1.444  0.326  4.009  C14  BCC 18 
BCC C15  C15  C 0 1 Y N N 15.881 -19.938 24.697 0.114  0.058  4.274  C15  BCC 19 
BCC C16  C16  C 0 1 Y N N 15.699 -18.627 24.242 -0.836 0.236  3.286  C16  BCC 20 
BCC H1   H1   H 0 1 N N N 15.643 -11.970 20.124 2.360  0.837  -0.832 H1   BCC 21 
BCC H2   H2   H 0 1 N Y N 17.763 -11.871 21.462 1.458  -1.383 -2.819 H2   BCC 22 
BCC H31  1H3  H 0 1 N N N 18.703 -12.295 18.823 1.419  0.234  -4.443 H31  BCC 23 
BCC H32  2H3  H 0 1 N N N 19.774 -12.031 20.068 1.993  1.447  -3.259 H32  BCC 24 
BCC H41  1H4  H 0 1 N N N 18.883 -14.859 18.976 -0.570 1.469  -4.385 H41  BCC 25 
BCC H42  2H4  H 0 1 N N N 20.439 -14.375 19.235 -0.181 2.189  -2.788 H42  BCC 26 
BCC H5   H5   H 0 1 N N N 20.225 -14.423 21.798 -1.284 -0.599 -3.406 H5   BCC 27 
BCC H61  1H6  H 0 1 N N N 18.924 -16.756 20.568 -2.982 0.929  -2.705 H61  BCC 28 
BCC H62  2H6  H 0 1 N N N 20.433 -16.584 21.349 -1.919 1.673  -1.490 H62  BCC 29 
BCC H71  1H7  H 0 1 N N N 18.544 -17.747 22.698 -2.912 -1.207 -1.401 H71  BCC 30 
BCC H72  2H7  H 0 1 N N N 19.521 -16.625 23.547 -3.621 0.138  -0.480 H72  BCC 31 
BCC HN21 1HN2 H 0 0 N N N 16.605 -15.290 24.935 -1.359 -1.604 1.774  HN21 BCC 32 
BCC HN22 2HN2 H 0 0 N N N 18.290 -15.388 25.032 -2.904 -1.178 1.548  HN22 BCC 33 
BCC H101 1H10 H 0 0 N N N 15.292 -16.251 23.064 -1.175 1.657  0.279  H101 BCC 34 
BCC H102 2H10 H 0 0 N N N 16.059 -16.599 21.614 -2.446 1.129  1.408  H102 BCC 35 
BCC H12  H12  H 0 1 N N N 17.874 -18.601 21.612 1.169  1.285  0.786  H12  BCC 36 
BCC H13  H13  H 0 1 N N N 18.223 -20.974 22.422 2.862  0.976  2.548  H13  BCC 37 
BCC H14  H14  H 0 1 N N N 16.968 -21.803 24.395 2.186  0.190  4.781  H14  BCC 38 
BCC H15  H15  H 0 1 N N N 15.305 -20.309 25.561 -0.182 -0.286 5.253  H15  BCC 39 
BCC H16  H16  H 0 1 N N N 14.961 -17.973 24.737 -1.876 0.026  3.494  H16  BCC 40 
# 
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 
BCC C1  O1   DOUB N N 1  
BCC C1  C2   SING N N 2  
BCC C1  H1   SING N N 3  
BCC C2  C3   SING N N 4  
BCC C2  N1   SING N N 5  
BCC C2  H2   SING N N 6  
BCC C3  C4   SING N N 7  
BCC C3  H31  SING N N 8  
BCC C3  H32  SING N N 9  
BCC C4  C5   SING N N 10 
BCC C4  H41  SING N N 11 
BCC C4  H42  SING N N 12 
BCC C5  C6   SING N N 13 
BCC C5  N1   SING N N 14 
BCC C5  H5   SING N N 15 
BCC C6  C7   SING N N 16 
BCC C6  H61  SING N N 17 
BCC C6  H62  SING N N 18 
BCC C7  C8   SING N N 19 
BCC C7  H71  SING N N 20 
BCC C7  H72  SING N N 21 
BCC C8  C9   SING N N 22 
BCC C8  N2   SING N N 23 
BCC C8  C10  SING N N 24 
BCC C9  O2   DOUB N N 25 
BCC C9  N1   SING N N 26 
BCC N2  HN21 SING N N 27 
BCC N2  HN22 SING N N 28 
BCC C10 C11  SING N N 29 
BCC C10 H101 SING N N 30 
BCC C10 H102 SING N N 31 
BCC C11 C12  DOUB Y N 32 
BCC C11 C16  SING Y N 33 
BCC C12 C13  SING Y N 34 
BCC C12 H12  SING N N 35 
BCC C13 C14  DOUB Y N 36 
BCC C13 H13  SING N N 37 
BCC C14 C15  SING Y N 38 
BCC C14 H14  SING N N 39 
BCC C15 C16  DOUB Y N 40 
BCC C15 H15  SING N N 41 
BCC C16 H16  SING N N 42 
# 
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 
BCC SMILES           ACDLabs              10.04 "O=CC2N1C(=O)C(N)(CCC1CC2)Cc3ccccc3"                                                                                          
BCC InChI            InChI                1.02b "InChI=1/C16H20N2O2/c17-16(10-12-4-2-1-3-5-12)9-8-13-6-7-14(11-19)18(13)15(16)20/h1-5,11,13-14H,6-10,17H2/t13-,14+,16+/m1/s1" 
BCC InChIKey         InChI                1.02b AZRJPGHMVHLPEZ-YCPHGPKFBS                                                                                                     
BCC SMILES_CANONICAL CACTVS               3.341 "N[C@@]1(CC[C@H]2CC[C@@H](C=O)N2C1=O)Cc3ccccc3"                                                                               
BCC SMILES           CACTVS               3.341 "N[C]1(CC[CH]2CC[CH](C=O)N2C1=O)Cc3ccccc3"                                                                                    
BCC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C=O)N"                                                                               
BCC SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C=O)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 
BCC "SYSTEMATIC NAME" ACDLabs              10.04 "(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizine-3-carbaldehyde"                       
BCC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S,6S,8aR)-6-amino-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizine-3-carbaldehyde" 
# 
