data_BL6 # _chem_comp.id BL6 _chem_comp.name "(3aS)-3a-hydroxy-7-methyl-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 "C18 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[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 292.332 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BL6 _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 3BZ8 _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 BL6 C5 C5 C 0 1 Y N N 23.888 37.522 39.105 2.351 -0.485 -0.119 C5 BL6 1 BL6 C4 C4 C 0 1 N N N 22.966 38.338 39.961 1.659 -1.785 -0.160 C4 BL6 2 BL6 C3 C3 C 0 1 N N S 22.325 39.503 39.222 0.252 -1.803 0.405 C3 BL6 3 BL6 C2 C2 C 0 1 N N N 21.050 40.095 39.874 -0.589 -2.859 -0.344 C2 BL6 4 BL6 C1 C1 C 0 1 N N N 20.289 40.629 38.612 -1.964 -2.167 -0.458 C1 BL6 5 BL6 C6 C6 C 0 1 Y N N 24.982 36.837 39.701 3.742 -0.411 -0.056 C6 BL6 6 BL6 C8 C8 C 0 1 Y N N 25.585 36.067 37.469 3.601 1.986 -0.047 C8 BL6 7 BL6 C10 C10 C 0 1 Y N N 23.653 37.498 37.684 1.578 0.697 -0.151 C10 BL6 8 BL6 C11 C11 C 0 1 N N N 21.772 38.907 37.922 -0.410 -0.495 -0.010 C11 BL6 9 BL6 C12 C12 C 0 1 Y N N 20.145 39.801 36.210 -2.747 0.224 -0.097 C12 BL6 10 BL6 C13 C13 C 0 1 Y N N 20.380 38.838 35.193 -4.075 -0.137 -0.286 C13 BL6 11 BL6 C14 C14 C 0 1 Y N N 19.767 39.027 33.931 -5.069 0.818 -0.199 C14 BL6 12 BL6 C17 C17 C 0 1 Y N N 19.313 40.932 35.920 -2.423 1.547 0.180 C17 BL6 13 BL6 O2 O2 O 0 1 N N N 22.810 38.119 41.166 2.182 -2.779 -0.618 O2 BL6 14 BL6 O1 O1 O 0 1 N N N 23.331 40.563 38.911 0.242 -2.006 1.819 O1 BL6 15 BL6 N1 N1 N 0 1 N N N 20.663 39.656 37.521 -1.740 -0.741 -0.178 N1 BL6 16 BL6 C16 C16 C 0 1 Y N N 18.726 41.112 34.651 -3.422 2.497 0.265 C16 BL6 17 BL6 C15 C15 C 0 1 Y N N 18.935 40.143 33.658 -4.742 2.134 0.076 C15 BL6 18 BL6 N2 N2 N 0 1 N N N 22.603 38.189 37.117 0.219 0.629 -0.216 N2 BL6 19 BL6 C9 C9 C 0 1 Y N N 24.519 36.761 36.858 2.225 1.933 -0.115 C9 BL6 20 BL6 C18 C18 C 0 1 N N N 26.506 35.307 36.573 4.293 3.324 -0.007 C18 BL6 21 BL6 C7 C7 C 0 1 Y N N 25.836 36.099 38.869 4.357 0.823 -0.019 C7 BL6 22 BL6 H2 H2 H 0 1 N N N 20.471 39.339 40.424 -0.172 -3.058 -1.331 H2 BL6 23 BL6 H2A H2A H 0 1 N N N 21.249 40.862 40.637 -0.665 -3.778 0.238 H2A BL6 24 BL6 H1 H1 H 0 1 N N N 19.202 40.646 38.778 -2.363 -2.291 -1.465 H1 BL6 25 BL6 H1A H1A H 0 1 N N N 20.561 41.665 38.363 -2.656 -2.587 0.272 H1A BL6 26 BL6 H6 H6 H 0 1 N N N 25.151 36.884 40.767 4.334 -1.314 -0.035 H6 BL6 27 BL6 H13 H13 H 0 1 N N N 21.012 37.982 35.378 -4.331 -1.164 -0.501 H13 BL6 28 BL6 H14 H14 H 0 1 N N N 19.938 38.299 33.152 -6.101 0.538 -0.346 H14 BL6 29 BL6 H17 H17 H 0 1 N N N 19.131 41.664 36.693 -1.392 1.831 0.328 H17 BL6 30 BL6 HO1 HO1 H 0 1 N N N 23.545 41.040 39.704 0.724 -1.332 2.317 HO1 BL6 31 BL6 H16 H16 H 0 1 N N N 18.123 41.984 34.446 -3.170 3.525 0.480 H16 BL6 32 BL6 H15 H15 H 0 1 N N N 18.465 40.246 32.691 -5.521 2.879 0.142 H15 BL6 33 BL6 H9 H9 H 0 1 N N N 24.373 36.727 35.788 1.649 2.846 -0.135 H9 BL6 34 BL6 H18 H18 H 0 1 N N N 26.009 35.120 35.609 4.410 3.642 1.029 H18 BL6 35 BL6 H18A H18A H 0 0 N N N 27.421 35.894 36.406 5.275 3.239 -0.473 H18A BL6 36 BL6 H18B H18B H 0 0 N N N 26.766 34.347 37.044 3.696 4.058 -0.548 H18B BL6 37 BL6 H7 H7 H 0 1 N N N 26.675 35.561 39.286 5.434 0.884 0.031 H7 BL6 38 # # 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 BL6 C5 C4 SING N N 1 BL6 C5 C6 DOUB Y N 2 BL6 C5 C10 SING Y N 3 BL6 C4 C3 SING N N 4 BL6 C4 O2 DOUB N N 5 BL6 C3 C2 SING N N 6 BL6 C3 C11 SING N N 7 BL6 C3 O1 SING N N 8 BL6 C2 C1 SING N N 9 BL6 C2 H2 SING N N 10 BL6 C2 H2A SING N N 11 BL6 C1 N1 SING N N 12 BL6 C1 H1 SING N N 13 BL6 C1 H1A SING N N 14 BL6 C6 C7 SING Y N 15 BL6 C6 H6 SING N N 16 BL6 C8 C9 SING Y N 17 BL6 C8 C18 SING N N 18 BL6 C8 C7 DOUB Y N 19 BL6 C10 N2 SING N N 20 BL6 C10 C9 DOUB Y N 21 BL6 C11 N1 SING N N 22 BL6 C11 N2 DOUB N N 23 BL6 C12 C13 DOUB Y N 24 BL6 C12 C17 SING Y N 25 BL6 C12 N1 SING N N 26 BL6 C13 C14 SING Y N 27 BL6 C13 H13 SING N N 28 BL6 C14 C15 DOUB Y N 29 BL6 C14 H14 SING N N 30 BL6 C17 C16 DOUB Y N 31 BL6 C17 H17 SING N N 32 BL6 O1 HO1 SING N N 33 BL6 C16 C15 SING Y N 34 BL6 C16 H16 SING N N 35 BL6 C15 H15 SING N N 36 BL6 C9 H9 SING N N 37 BL6 C18 H18 SING N N 38 BL6 C18 H18A SING N N 39 BL6 C18 H18B SING N N 40 BL6 C7 H7 SING N N 41 # # 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 BL6 SMILES ACDLabs 10.04 "O=C2c4c(N=C3N(c1ccccc1)CCC23O)cc(cc4)C" BL6 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc2C(=O)[C@]3(O)CCN(c4ccccc4)C3=Nc2c1" BL6 SMILES CACTVS 3.341 "Cc1ccc2C(=O)[C]3(O)CCN(c4ccccc4)C3=Nc2c1" BL6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)N=C3[C@](C2=O)(CCN3c4ccccc4)O" BL6 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc2c(c1)N=C3C(C2=O)(CCN3c4ccccc4)O" BL6 InChI InChI 1.03 "InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1" BL6 InChIKey InChI 1.03 KAJFGRLMKVNMLH-GOSISDBHSA-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 BL6 "SYSTEMATIC NAME" ACDLabs 10.04 "(3aS)-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one" BL6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aS)-3a-hydroxy-7-methyl-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 BL6 "Create component" 2008-01-19 RCSB BL6 "Modify descriptor" 2011-06-04 RCSB BL6 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BL6 _pdbx_chem_comp_synonyms.name "S-3a-hydroxy-7-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##