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 2021-03-13 _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 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 Y N 11 BL7 C12 C13 SING Y N 12 BL7 C17 C16 SING Y N 13 BL7 C16 C15 DOUB Y N 14 BL7 C15 C14 SING Y N 15 BL7 C14 C13 DOUB Y N 16 BL7 C11 N2 DOUB N N 17 BL7 N2 C10 SING N N 18 BL7 C10 C5 DOUB Y N 19 BL7 C10 C9 SING Y N 20 BL7 C5 C6 SING Y N 21 BL7 C9 C8 DOUB Y N 22 BL7 C8 C7 SING Y 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 N N 29 BL7 C17 H17 SING N N 30 BL7 C16 H16 SING N N 31 BL7 C15 H15 SING N N 32 BL7 C14 H14 SING N N 33 BL7 C13 H13 SING N N 34 BL7 C9 H9 SING N N 35 BL7 C8 H8 SING N 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 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" BL7 InChI InChI 1.03 "InChI=1S/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 1.03 DOMYOVZXZIZTRD-QGZVFWFLSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BL7 "Create component" 2008-01-19 RCSB BL7 "Modify aromatic_flag" 2011-06-04 RCSB BL7 "Modify descriptor" 2011-06-04 RCSB BL7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BL7 _pdbx_chem_comp_synonyms.name "(S-3a)-3a-hydroxy-1-phenyl-1,2,3,3A-tetrahydro-4H-pyrrol[2,3-B]quinolin-4-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##