data_BL7
# 
_chem_comp.id                                    BL7 
_chem_comp.name                                  (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrrol[2,3-B]quinolin-4-one 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-19 
_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                        278.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BL7 
_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        3BZ9 
_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 
BL7 O2  O2  O 0 1 N N N 23.538 37.296 40.697 -2.760 -2.210 0.634  O2  BL7 1  
BL7 C4  C4  C 0 1 N N N 23.596 37.532 39.492 -2.098 -1.306 0.169  C4  BL7 2  
BL7 C3  C3  C 0 1 N N S 22.842 38.682 38.893 -0.712 -1.536 -0.403 C3  BL7 3  
BL7 O1  O1  O 0 1 N N N 23.769 39.786 38.670 -0.739 -1.728 -1.819 O1  BL7 4  
BL7 C2  C2  C 0 1 N N N 21.546 39.092 39.613 -0.040 -2.714 0.335  C2  BL7 5  
BL7 C1  C1  C 0 1 N N N 20.620 39.669 38.511 1.425  -2.241 0.447  C1  BL7 6  
BL7 N1  N1  N 0 1 N N N 21.114 38.963 37.301 1.421  -0.796 0.177  N1  BL7 7  
BL7 C12 C12 C 0 1 Y N N 20.514 39.147 36.040 2.564  0.005  0.096  C12 BL7 8  
BL7 C17 C17 C 0 1 Y N N 19.818 40.316 35.740 3.821  -0.557 0.277  C17 BL7 9  
BL7 C16 C16 C 0 1 Y N N 19.187 40.480 34.522 4.949  0.237  0.197  C16 BL7 10 
BL7 C15 C15 C 0 1 Y N N 19.237 39.459 33.560 4.827  1.589  -0.064 C15 BL7 11 
BL7 C14 C14 C 0 1 Y N N 19.924 38.274 33.857 3.576  2.152  -0.245 C14 BL7 12 
BL7 C13 C13 C 0 1 Y N N 20.561 38.107 35.079 2.445  1.363  -0.171 C13 BL7 13 
BL7 C11 C11 C 0 1 N N N 22.265 38.230 37.580 0.139  -0.340 0.002  C11 BL7 14 
BL7 N2  N2  N 0 1 N N N 23.035 37.540 36.731 -0.314 0.866  0.194  N2  BL7 15 
BL7 C10 C10 C 0 1 Y N N 24.156 36.877 37.159 -1.648 1.136  0.142  C10 BL7 16 
BL7 C5  C5  C 0 1 Y N N 24.460 36.777 38.532 -2.592 0.081  0.120  C5  BL7 17 
BL7 C9  C9  C 0 1 Y N N 24.987 36.219 36.227 -2.105 2.454  0.103  C9  BL7 18 
BL7 C8  C8  C 0 1 Y N N 26.109 35.484 36.622 -3.458 2.711  0.049  C8  BL7 19 
BL7 C7  C7  C 0 1 Y N N 26.409 35.415 37.990 -4.379 1.673  0.033  C7  BL7 20 
BL7 C6  C6  C 0 1 Y N N 25.611 36.066 38.945 -3.957 0.358  0.059  C6  BL7 21 
BL7 HO1 HO1 H 0 1 N N N 23.971 40.203 39.499 -1.114 -0.984 -2.310 HO1 BL7 22 
BL7 H2  H2  H 0 1 N N N 21.079 38.223 40.100 -0.479 -2.853 1.323  H2  BL7 23 
BL7 H2A H2A H 0 1 N N N 21.739 39.829 40.406 -0.108 -3.629 -0.253 H2A BL7 24 
BL7 H1  H1  H 0 1 N N N 19.559 39.459 38.709 1.804  -2.432 1.451  H1  BL7 25 
BL7 H1A H1A H 0 1 N N N 20.657 40.765 38.430 2.041  -2.756 -0.290 H1A BL7 26 
BL7 H17 H17 H 0 1 N N N 19.771 41.108 36.473 3.917  -1.613 0.481  H17 BL7 27 
BL7 H16 H16 H 0 1 N N N 18.654 41.395 34.310 5.927  -0.199 0.338  H16 BL7 28 
BL7 H15 H15 H 0 1 N N N 18.752 39.585 32.603 5.710  2.208  -0.126 H15 BL7 29 
BL7 H14 H14 H 0 1 N N N 19.958 37.480 33.125 3.484  3.209  -0.447 H14 BL7 30 
BL7 H13 H13 H 0 1 N N N 21.089 37.190 35.296 1.469  1.802  -0.317 H13 BL7 31 
BL7 H9  H9  H 0 1 N N N 24.749 36.285 35.176 -1.400 3.272  0.115  H9  BL7 32 
BL7 H8  H8  H 0 1 N N N 26.728 34.983 35.893 -3.806 3.733  0.020  H8  BL7 33 
BL7 H7  H7  H 0 1 N N N 27.270 34.850 38.316 -5.436 1.893  -0.009 H7  BL7 34 
BL7 H6  H6  H 0 1 N N N 25.875 36.024 39.991 -4.675 -0.449 0.045  H6  BL7 35 
# 
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 
BL7 O2  C4  DOUB N N 1  
BL7 C4  C3  SING N N 2  
BL7 C4  C5  SING N N 3  
BL7 C3  O1  SING N N 4  
BL7 C3  C2  SING N N 5  
BL7 C3  C11 SING N N 6  
BL7 C2  C1  SING N N 7  
BL7 C1  N1  SING N N 8  
BL7 N1  C12 SING N N 9  
BL7 N1  C11 SING N N 10 
BL7 C12 C17 DOUB N N 11 
BL7 C12 C13 SING N N 12 
BL7 C17 C16 SING N N 13 
BL7 C16 C15 DOUB N N 14 
BL7 C15 C14 SING N N 15 
BL7 C14 C13 DOUB Y N 16 
BL7 C11 N2  DOUB Y N 17 
BL7 N2  C10 SING Y N 18 
BL7 C10 C5  DOUB N N 19 
BL7 C10 C9  SING Y N 20 
BL7 C5  C6  SING N N 21 
BL7 C9  C8  DOUB Y N 22 
BL7 C8  C7  SING N N 23 
BL7 C7  C6  DOUB Y N 24 
BL7 O1  HO1 SING N N 25 
BL7 C2  H2  SING N N 26 
BL7 C2  H2A SING N N 27 
BL7 C1  H1  SING N N 28 
BL7 C1  H1A SING Y N 29 
BL7 C17 H17 SING Y N 30 
BL7 C16 H16 SING Y N 31 
BL7 C15 H15 SING Y N 32 
BL7 C14 H14 SING N N 33 
BL7 C13 H13 SING Y N 34 
BL7 C9  H9  SING N N 35 
BL7 C8  H8  SING Y N 36 
BL7 C7  H7  SING N N 37 
BL7 C6  H6  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 
BL7 SMILES           ACDLabs              10.04 O=C2c4c(N=C3N(c1ccccc1)CCC23O)cccc4                                                                               
BL7 InChI            InChI                1.02b InChI=1/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1 
BL7 InChIKey         InChI                1.02b DOMYOVZXZIZTRD-QGZVFWFLBG                                                                                         
BL7 SMILES_CANONICAL CACTVS               3.341 O[C@@]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O                                                                             
BL7 SMILES           CACTVS               3.341 O[C]12CCN(c3ccccc3)C1=Nc4ccccc4C2=O                                                                               
BL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N2CC[C@@]3(C2=Nc4ccccc4C3=O)O                                                                           
BL7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N2CCC3(C2=Nc4ccccc4C3=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 
BL7 "SYSTEMATIC NAME" ACDLabs              10.04 (3aS)-3a-hydroxy-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one 
BL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3aS)-3a-hydroxy-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one             
# 
