data_JOF
# 
_chem_comp.id                                    JOF 
_chem_comp.name                                  "5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H9 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        236.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JOF 
_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        5SIE 
_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 
JOF C4   C1  C  0 1 Y N N 94.484 -7.038  13.127 -1.130 2.051  -0.016 C4   JOF 1  
JOF C5   C2  C  0 1 Y N N 91.690 -9.032  14.602 1.174  -0.759 0.002  C5   JOF 2  
JOF C6   C3  C  0 1 N N N 91.786 -6.952  15.726 2.385  1.205  -0.012 C6   JOF 3  
JOF C8   C4  C  0 1 Y N N 94.123 -9.621  12.028 -2.433 -0.416 0.001  C8   JOF 4  
JOF N12  N1  N  0 1 N N N 90.939 -7.926  16.457 3.328  0.080  -0.005 N12  JOF 5  
JOF C13  C5  C  0 1 Y N N 95.130 -8.756  11.564 -3.154 0.758  -0.012 C13  JOF 6  
JOF C1   C6  C  0 1 Y N N 93.434 -7.874  13.643 -0.378 0.863  -0.009 C1   JOF 7  
JOF C2   C7  C  0 1 Y N N 92.404 -7.800  14.642 1.007  0.591  -0.007 C2   JOF 8  
JOF C3   C8  C  0 1 Y N N 93.271 -9.203  13.060 -1.040 -0.380 -0.000 C3   JOF 9  
JOF N7   N2  N  0 1 Y N N 92.198 -9.881  13.644 -0.075 -1.359 0.006  N7   JOF 10 
JOF C9   C9  C  0 1 Y N N 95.327 -7.475  12.100 -2.508 1.987  -0.015 C9   JOF 11 
JOF O10  O1  O  0 1 N N N 94.752 -5.762  13.580 -0.503 3.256  -0.019 O10  JOF 12 
JOF C11  C10 C  0 1 N N N 90.636 -9.055  15.659 2.612  -1.059 0.003  C11  JOF 13 
JOF CL14 CL1 CL 0 0 N N N 93.888 -11.175 11.379 -3.260 -1.942 0.005  CL14 JOF 14 
JOF O15  O2  O  0 1 N N N 89.743 -9.892  15.911 3.089  -2.178 0.011  O15  JOF 15 
JOF C16  C11 C  0 1 N N N 90.101 -7.565  17.559 4.789  0.179  -0.006 C16  JOF 16 
JOF H1   H1  H  0 1 N N N 92.557 -6.525  16.384 2.526  1.819  0.878  H1   JOF 17 
JOF H2   H2  H  0 1 N N N 91.179 -6.141  15.298 2.527  1.808  -0.909 H2   JOF 18 
JOF H3   H3  H  0 1 N N N 95.776 -9.090  10.765 -4.234 0.722  -0.020 H3   JOF 19 
JOF H4   H4  H  0 1 N N N 91.867 -10.796 13.413 -0.242 -2.315 0.012  H4   JOF 20 
JOF H5   H5  H  0 1 N N N 96.115 -6.838  11.727 -3.088 2.898  -0.016 H5   JOF 21 
JOF H6   H6  H  0 1 N N N 95.486 -5.401  13.096 -0.320 3.606  0.864  H6   JOF 22 
JOF H7   H7  H  0 1 N N N 89.576 -8.458  17.929 5.152  0.211  1.021  H7   JOF 23 
JOF H8   H8  H  0 1 N N N 90.718 -7.142  18.365 5.212  -0.688 -0.514 H8   JOF 24 
JOF H9   H9  H  0 1 N N N 89.365 -6.817  17.230 5.091  1.088  -0.526 H9   JOF 25 
# 
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 
JOF C1  C2   SING Y N 1  
JOF C1  C3   DOUB Y N 2  
JOF C1  C4   SING Y N 3  
JOF C2  C5   DOUB Y N 4  
JOF C2  C6   SING N N 5  
JOF C3  N7   SING Y N 6  
JOF C3  C8   SING Y N 7  
JOF C4  C9   DOUB Y N 8  
JOF C4  O10  SING N N 9  
JOF C5  N7   SING Y N 10 
JOF C5  C11  SING N N 11 
JOF C6  N12  SING N N 12 
JOF C8  C13  DOUB Y N 13 
JOF C8  CL14 SING N N 14 
JOF C9  C13  SING Y N 15 
JOF C11 N12  SING N N 16 
JOF C11 O15  DOUB N N 17 
JOF N12 C16  SING N N 18 
JOF C6  H1   SING N N 19 
JOF C6  H2   SING N N 20 
JOF C13 H3   SING N N 21 
JOF N7  H4   SING N N 22 
JOF C9  H5   SING N N 23 
JOF O10 H6   SING N N 24 
JOF C16 H7   SING N N 25 
JOF C16 H8   SING N N 26 
JOF C16 H9   SING N N 27 
# 
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 
JOF SMILES           ACDLabs              12.01 "O=C1c2[NH]c3c(Cl)ccc(O)c3c2CN1C"                                                         
JOF InChI            InChI                1.03  "InChI=1S/C11H9ClN2O2/c1-14-4-5-8-7(15)3-2-6(12)10(8)13-9(5)11(14)16/h2-3,13,15H,4H2,1H3" 
JOF InChIKey         InChI                1.03  VCDDTNDQCNEJNO-UHFFFAOYSA-N                                                               
JOF SMILES_CANONICAL CACTVS               3.385 "CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O"                                                       
JOF SMILES           CACTVS               3.385 "CN1Cc2c([nH]c3c(Cl)ccc(O)c23)C1=O"                                                       
JOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)O"                                                         
JOF SMILES           "OpenEye OEToolkits" 2.0.7 "CN1Cc2c3c(ccc(c3[nH]c2C1=O)Cl)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 
JOF "SYSTEMATIC NAME" ACDLabs              12.01 "5-chloro-8-hydroxy-2-methyl-1,4-dihydropyrrolo[3,4-b]indol-3(2H)-one" 
JOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-chloranyl-2-methyl-8-oxidanyl-1,4-dihydropyrrolo[3,4-b]indol-3-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 
JOF "Create component" 2022-02-01 RCSB 
JOF "Initial release"  2022-10-12 RCSB 
# 
