data_QYU
# 
_chem_comp.id                                    QYU 
_chem_comp.name                                  "(1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-14 
_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                        286.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QYU 
_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        5SR4 
_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 
QYU C02  C1  C 0 1 N N R -45.980 -28.180 -0.231 -4.840 -1.117 0.223  C02  QYU 1  
QYU C03  C2  C 0 1 N N N -45.032 -29.400 -0.456 -4.454 -0.746 -1.230 C03  QYU 2  
QYU C04  C3  C 0 1 N N N -43.926 -29.208 0.523  -3.443 0.408  -1.070 C04  QYU 3  
QYU C05  C4  C 0 1 N N S -44.582 -28.589 1.787  -2.835 0.268  0.337  C05  QYU 4  
QYU C07  C5  C 0 1 Y N N -45.230 -29.449 4.175  -0.541 1.160  0.167  C07  QYU 5  
QYU C08  C6  C 0 1 Y N N -46.459 -29.291 4.938  0.845  0.988  0.080  C08  QYU 6  
QYU C09  C7  C 0 1 Y N N -47.922 -29.165 4.665  1.741  -0.179 0.042  C09  QYU 7  
QYU C10  C8  C 0 1 Y N N -48.595 -29.019 5.923  3.046  0.330  -0.050 C10  QYU 8  
QYU C11  C9  C 0 1 Y N N -50.023 -28.878 5.995  4.119  -0.552 -0.105 C11  QYU 9  
QYU C12  C10 C 0 1 Y N N -50.758 -28.881 4.790  3.897  -1.914 -0.068 C12  QYU 10 
QYU C13  C11 C 0 1 Y N N -50.130 -29.020 3.522  2.605  -2.415 0.024  C13  QYU 11 
QYU C14  C12 C 0 1 Y N N -48.731 -29.159 3.485  1.530  -1.555 0.079  C14  QYU 12 
QYU C17  C13 C 0 1 Y N N -46.315 -29.216 6.370  1.665  2.125  0.008  C17  QYU 13 
QYU C19  C14 C 0 1 Y N N -43.983 -29.453 6.233  -0.222 3.443  0.109  C19  QYU 14 
QYU C21  C15 C 0 1 N N N -45.630 -27.666 1.212  -3.499 -0.966 0.982  C21  QYU 15 
QYU F15  F1  F 0 1 N N N -51.670 -28.792 4.811  4.944  -2.766 -0.122 F15  QYU 16 
QYU N06  N1  N 0 1 N N N -45.199 -29.564 2.768  -1.387 0.068  0.240  N06  QYU 17 
QYU N16  N2  N 0 1 Y N N -47.593 -29.055 6.941  2.973  1.713  -0.069 N16  QYU 18 
QYU N18  N3  N 0 1 Y N N -45.080 -29.295 7.038  1.086  3.326  0.026  N18  QYU 19 
QYU N20  N4  N 0 1 Y N N -44.008 -29.537 4.851  -1.026 2.400  0.182  N20  QYU 20 
QYU O01  O1  O 0 1 N N N -47.304 -28.612 -0.261 -5.313 -2.463 0.293  O01  QYU 21 
QYU H021 H1  H 0 0 N N N -45.771 -27.395 -0.972 -5.586 -0.426 0.616  H021 QYU 22 
QYU H031 H2  H 0 0 N N N -45.562 -30.344 -0.261 -3.988 -1.595 -1.730 H031 QYU 23 
QYU H032 H3  H 0 0 N N N -44.643 -29.404 -1.485 -5.331 -0.412 -1.785 H032 QYU 24 
QYU H042 H4  H 0 0 N N N -43.459 -30.174 0.768  -2.660 0.326  -1.825 H042 QYU 25 
QYU H041 H5  H 0 0 N N N -43.166 -28.527 0.113  -3.952 1.367  -1.164 H041 QYU 26 
QYU H051 H6  H 0 0 N N N -43.825 -27.987 2.312  -3.050 1.159  0.927  H051 QYU 27 
QYU H111 H7  H 0 0 N N N -50.522 -28.772 6.947  5.127  -0.171 -0.176 H111 QYU 28 
QYU H131 H8  H 0 0 N N N -50.712 -29.019 2.612  2.443  -3.483 0.052  H131 QYU 29 
QYU H141 H9  H 0 0 N N N -48.247 -29.266 2.525  0.526  -1.948 0.151  H141 QYU 30 
QYU H191 H10 H 0 0 N N N -43.019 -29.517 6.716  -0.654 4.433  0.120  H191 QYU 31 
QYU H212 H11 H 0 0 N N N -46.530 -27.682 1.844  -3.678 -0.791 2.043  H212 QYU 32 
QYU H211 H12 H 0 0 N N N -45.237 -26.640 1.159  -2.878 -1.851 0.840  H211 QYU 33 
QYU H061 H13 H 0 0 N N N -44.739 -30.434 2.591  -1.021 -0.830 0.228  H061 QYU 34 
QYU H161 H14 H 0 0 N N N -47.774 -28.977 7.921  3.737  2.307  -0.128 H161 QYU 35 
QYU H011 H15 H 0 0 N N N -47.883 -27.871 -0.124 -6.151 -2.611 -0.167 H011 QYU 36 
# 
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 
QYU C02 O01  SING N N 1  
QYU C03 C02  SING N N 2  
QYU C04 C03  SING N N 3  
QYU C05 C04  SING N N 4  
QYU C07 N06  SING N N 5  
QYU C08 C07  DOUB Y N 6  
QYU C09 C08  SING Y N 7  
QYU C10 C09  DOUB Y N 8  
QYU C12 C11  DOUB Y N 9  
QYU C14 C13  DOUB Y N 10 
QYU C13 C12  SING Y N 11 
QYU F15 C12  SING N N 12 
QYU C11 C10  SING Y N 13 
QYU N16 C10  SING Y N 14 
QYU C17 N16  SING Y N 15 
QYU N18 C17  DOUB Y N 16 
QYU C19 N18  SING Y N 17 
QYU N20 C19  DOUB Y N 18 
QYU N06 C05  SING N N 19 
QYU C21 C05  SING N N 20 
QYU C02 C21  SING N N 21 
QYU C07 N20  SING Y N 22 
QYU C08 C17  SING Y N 23 
QYU C09 C14  SING Y N 24 
QYU C02 H021 SING N N 25 
QYU C03 H031 SING N N 26 
QYU C03 H032 SING N N 27 
QYU C04 H042 SING N N 28 
QYU C04 H041 SING N N 29 
QYU C05 H051 SING N N 30 
QYU C11 H111 SING N N 31 
QYU C13 H131 SING N N 32 
QYU C14 H141 SING N N 33 
QYU C19 H191 SING N N 34 
QYU C21 H212 SING N N 35 
QYU C21 H211 SING N N 36 
QYU N06 H061 SING N N 37 
QYU N16 H161 SING N N 38 
QYU O01 H011 SING N N 39 
# 
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 
QYU SMILES           ACDLabs              12.01 "OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12"                                                                                                          
QYU InChI            InChI                1.03  "InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m0/s1" 
QYU InChIKey         InChI                1.03  JNVGUGBOYHSUKL-VHSXEESVSA-N                                                                                                                     
QYU SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                                
QYU SMILES           CACTVS               3.385 "O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23"                                                                                                    
QYU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@H]4CC[C@H](C4)O"                                                                                                
QYU SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4)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 
QYU "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,3S)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol"             
QYU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},3~{S})-3-[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QYU "Create component" 2022-06-14 RCSB 
QYU "Initial release"  2022-07-06 RCSB 
# 
