data_E6T
# 
_chem_comp.id                                    E6T 
_chem_comp.name                                  "3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-21 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        262.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E6T 
_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        6FT8 
_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 
E6T C4  C1  C 0 1 Y N N -19.723 19.354 12.364 -0.350 -0.280 0.033  C4  E6T 1  
E6T C5  C2  C 0 1 Y N N -19.031 18.254 13.030 0.845  0.540  0.272  C5  E6T 2  
E6T C6  C3  C 0 1 Y N N -18.458 17.505 12.027 0.411  1.807  0.496  C6  E6T 3  
E6T N1  N1  N 0 1 N N N -20.452 21.383 8.260  -4.982 -0.293 -0.246 N1  E6T 4  
E6T C7  C4  C 0 1 Y N N -19.510 19.177 10.984 -1.456 0.604  0.144  C7  E6T 5  
E6T C8  C5  C 0 1 Y N N -19.997 20.128 10.086 -2.737 0.107  -0.032 C8  E6T 6  
E6T C9  C6  C 0 1 N N N -19.797 20.259 8.629  -4.100 0.693  0.004  C9  E6T 7  
E6T C10 C7  C 0 1 Y N N -18.924 17.888 14.472 2.252  0.074  0.270  C10 E6T 8  
E6T C11 C8  C 0 1 Y N N -19.961 18.167 15.339 2.618  -1.049 1.011  C11 E6T 9  
E6T C12 C9  C 0 1 Y N N -19.865 17.826 16.678 3.929  -1.481 1.007  C12 E6T 10 
E6T C13 C10 C 0 1 Y N N -18.732 17.193 17.159 4.882  -0.802 0.270  C13 E6T 11 
E6T C14 C11 C 0 1 Y N N -17.696 16.895 16.289 4.527  0.317  -0.470 C14 E6T 12 
E6T C15 C12 C 0 1 Y N N -17.781 17.245 14.951 3.212  0.754  -0.477 C15 E6T 13 
E6T O   O1  O 0 1 N N N -19.223 19.482 7.861  -4.372 1.857  0.220  O   E6T 14 
E6T C   C13 C 0 1 N N N -21.076 22.085 9.366  -4.385 -1.439 -0.440 C   E6T 15 
E6T C1  C14 C 0 1 Y N N -20.680 21.238 10.541 -2.929 -1.260 -0.317 C1  E6T 16 
E6T C3  C15 C 0 1 Y N N -20.435 20.474 12.815 -0.553 -1.627 -0.247 C3  E6T 17 
E6T C2  C16 C 0 1 Y N N -20.913 21.408 11.905 -1.836 -2.115 -0.423 C2  E6T 18 
E6T N   N2  N 0 1 Y N N -18.753 18.045 10.799 -0.951 1.853  0.419  N   E6T 19 
E6T O1  O2  O 0 1 N N N -16.584 16.244 16.746 5.467  0.982  -1.192 O1  E6T 20 
E6T H2  H2  H 0 1 N N N -17.861 16.619 12.184 1.049  2.653  0.706  H2  E6T 21 
E6T H3  H3  H 0 1 N N N -20.852 18.654 14.971 1.876  -1.581 1.587  H3  E6T 22 
E6T H4  H4  H 0 1 N N N -20.679 18.055 17.350 4.212  -2.351 1.581  H4  E6T 23 
E6T H5  H5  H 0 1 N N N -18.656 16.933 18.205 5.907  -1.144 0.271  H5  E6T 24 
E6T H6  H6  H 0 1 N N N -16.965 17.021 14.280 2.933  1.622  -1.056 H6  E6T 25 
E6T H7  H7  H 0 1 N N N -21.672 22.985 9.349  -4.883 -2.372 -0.657 H7  E6T 26 
E6T H8  H8  H 0 1 N N N -20.612 20.611 13.872 0.292  -2.294 -0.326 H8  E6T 27 
E6T H9  H9  H 0 1 N N N -21.466 22.267 12.255 -1.989 -3.162 -0.641 H9  E6T 28 
E6T H10 H10 H 0 1 N N N -16.676 16.075 17.676 5.568  0.659  -2.098 H10 E6T 29 
E6T H1  H1  H 0 1 N N N -18.464 17.675 9.916  -1.487 2.652  0.545  H1  E6T 30 
# 
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 
E6T O   C9  DOUB N N 1  
E6T N1  C9  SING N N 2  
E6T N1  C   DOUB N N 3  
E6T C9  C8  SING N N 4  
E6T C   C1  SING N N 5  
E6T C8  C1  DOUB Y N 6  
E6T C8  C7  SING Y N 7  
E6T C1  C2  SING Y N 8  
E6T N   C7  SING Y N 9  
E6T N   C6  SING Y N 10 
E6T C7  C4  DOUB Y N 11 
E6T C2  C3  DOUB Y N 12 
E6T C6  C5  DOUB Y N 13 
E6T C4  C3  SING Y N 14 
E6T C4  C5  SING Y N 15 
E6T C5  C10 SING N N 16 
E6T C10 C15 DOUB Y N 17 
E6T C10 C11 SING Y N 18 
E6T C15 C14 SING Y N 19 
E6T C11 C12 DOUB Y N 20 
E6T C14 O1  SING N N 21 
E6T C14 C13 DOUB Y N 22 
E6T C12 C13 SING Y N 23 
E6T C6  H2  SING N N 24 
E6T C11 H3  SING N N 25 
E6T C12 H4  SING N N 26 
E6T C13 H5  SING N N 27 
E6T C15 H6  SING N N 28 
E6T C   H7  SING N N 29 
E6T C3  H8  SING N N 30 
E6T C2  H9  SING N N 31 
E6T O1  H10 SING N N 32 
E6T N   H1  SING N N 33 
# 
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 
E6T InChI            InChI                1.03  "InChI=1S/C16H10N2O2/c19-11-3-1-2-9(6-11)13-8-17-15-12(13)5-4-10-7-18-16(20)14(10)15/h1-8,17,19H" 
E6T InChIKey         InChI                1.03  NIESWLNGCVKLAW-UHFFFAOYSA-N                                                                       
E6T SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34"                                                           
E6T SMILES           CACTVS               3.385 "Oc1cccc(c1)c2c[nH]c3c2ccc4C=NC(=O)c34"                                                           
E6T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2c[nH]c3c2ccc4c3C(=O)N=C4"                                                         
E6T SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2c[nH]c3c2ccc4c3C(=O)N=C4"                                                         
# 
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 
E6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(3-hydroxyphenyl)-1~{H}-pyrrolo[3,4-g]indol-8-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 
E6T "Create component"   2018-02-21 EBI  
E6T "Other modification" 2018-03-25 EBI  
E6T "Initial release"    2018-05-16 RCSB 
# 
