data_R9F
# 
_chem_comp.id                                    R9F 
_chem_comp.name                                  "7-fluoro-9H-pyrimido[4,5-b]indol-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H7 F N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-22 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        202.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R9F 
_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        5SRH 
_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 
R9F C15  C1  C 0 1 Y N N -49.941 -28.861 3.355 2.591  1.302  0.001  C15  R9F 1  
R9F C14  C2  C 0 1 Y N N -48.551 -28.909 3.303 1.224  1.472  0.001  C14  R9F 2  
R9F C13  C3  C 0 1 Y N N -47.823 -28.991 4.507 0.386  0.359  -0.000 C13  R9F 3  
R9F C12  C4  C 0 1 Y N N -46.409 -29.065 4.842 -1.075 0.186  -0.001 C12  R9F 4  
R9F C10  C5  C 0 1 Y N N -45.176 -29.066 4.151 -2.169 1.059  -0.000 C10  R9F 5  
R9F C02  C6  C 0 1 Y N N -50.601 -28.919 4.582 3.136  0.024  0.001  C02  R9F 6  
R9F C03  C7  C 0 1 Y N N -49.892 -29.009 5.757 2.317  -1.087 0.006  C03  R9F 7  
R9F C04  C8  C 0 1 Y N N -48.492 -29.045 5.713 0.935  -0.933 -0.000 C04  R9F 8  
R9F C06  C9  C 0 1 Y N N -46.347 -29.143 6.212 -1.315 -1.197 -0.001 C06  R9F 9  
R9F C08  C10 C 0 1 Y N N -44.044 -29.212 6.157 -3.578 -0.766 -0.001 C08  R9F 10 
R9F F01  F1  F 0 1 N N N -51.952 -28.894 4.644 4.478  -0.132 -0.004 F01  R9F 11 
R9F N05  N1  N 0 1 Y N N -47.592 -29.124 6.717 -0.105 -1.847 -0.001 N05  R9F 12 
R9F N07  N2  N 0 1 Y N N -45.161 -29.221 6.842 -2.578 -1.622 -0.001 N07  R9F 13 
R9F N09  N3  N 0 1 Y N N -44.042 -29.140 4.833 -3.395 0.541  0.000  N09  R9F 14 
R9F N11  N4  N 0 1 N N N -45.104 -28.984 2.726 -1.980 2.430  0.000  N11  R9F 15 
R9F H151 H1  H 0 0 N N N -50.511 -28.778 2.441 3.241  2.164  -0.003 H151 R9F 16 
R9F H141 H2  H 0 0 N N N -48.037 -28.884 2.353 0.803  2.467  0.001  H141 R9F 17 
R9F H031 H3  H 0 0 N N N -50.409 -29.052 6.704 2.750  -2.076 0.006  H031 R9F 18 
R9F H081 H4  H 0 0 N N N -43.102 -29.264 6.683 -4.588 -1.148 -0.001 H081 R9F 19 
R9F H051 H5  H 0 0 N N N -47.818 -29.163 7.690 0.005  -2.811 -0.001 H051 R9F 20 
R9F H111 H6  H 0 0 N N N -44.146 -28.996 2.439 -2.747 3.025  0.001  H111 R9F 21 
R9F H112 H7  H 0 0 N N N -45.582 -29.764 2.323 -1.082 2.796  0.000  H112 R9F 22 
# 
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 
R9F N11 C10  SING N N 1  
R9F C14 C15  DOUB Y N 2  
R9F C14 C13  SING Y N 3  
R9F C15 C02  SING Y N 4  
R9F C10 N09  DOUB Y N 5  
R9F C10 C12  SING Y N 6  
R9F C13 C12  SING Y N 7  
R9F C13 C04  DOUB Y N 8  
R9F C02 F01  SING N N 9  
R9F C02 C03  DOUB Y N 10 
R9F N09 C08  SING Y N 11 
R9F C12 C06  DOUB Y N 12 
R9F C04 C03  SING Y N 13 
R9F C04 N05  SING Y N 14 
R9F C08 N07  DOUB Y N 15 
R9F C06 N05  SING Y N 16 
R9F C06 N07  SING Y N 17 
R9F C15 H151 SING N N 18 
R9F C14 H141 SING N N 19 
R9F C03 H031 SING N N 20 
R9F C08 H081 SING N N 21 
R9F N05 H051 SING N N 22 
R9F N11 H111 SING N N 23 
R9F N11 H112 SING N N 24 
# 
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 
R9F SMILES           ACDLabs              12.01 "Fc1ccc2c(c1)[NH]c1ncnc(N)c21"                                                         
R9F InChI            InChI                1.06  "InChI=1S/C10H7FN4/c11-5-1-2-6-7(3-5)15-10-8(6)9(12)13-4-14-10/h1-4H,(H3,12,13,14,15)" 
R9F InChIKey         InChI                1.06  LFMLBPCSGKLSSW-UHFFFAOYSA-N                                                            
R9F SMILES_CANONICAL CACTVS               3.385 "Nc1ncnc2[nH]c3cc(F)ccc3c12"                                                           
R9F SMILES           CACTVS               3.385 "Nc1ncnc2[nH]c3cc(F)ccc3c12"                                                           
R9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N"                                                         
R9F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)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 
R9F "SYSTEMATIC NAME" ACDLabs              12.01 "7-fluoro-9H-pyrimido[4,5-b]indol-4-amine"       
R9F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
R9F "Create component" 2022-06-22 RCSB 
R9F "Initial release"  2022-07-06 RCSB 
# 
