data_QBI
# 
_chem_comp.id                                    QBI 
_chem_comp.name                                  "~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-29 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        296.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QBI 
_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        8QCO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QBI C10  C1  C 0 1 N N N N N N 0.950  -4.763 22.016 0.642  -0.226 -0.171 C10  QBI 1  
QBI N12  N1  N 0 1 N N N N N N 2.793  -4.214 20.636 -1.457 0.907  0.084  N12  QBI 2  
QBI C17  C2  C 0 1 N N N N N N 2.391  -1.366 22.216 -5.468 -0.005 0.329  C17  QBI 3  
QBI C20  C3  C 0 1 N N N N N N 1.435  -0.422 20.240 -3.525 -1.480 0.285  C20  QBI 4  
QBI C02  C4  C 0 1 N N N N N N -2.033 -3.920 23.671 4.115  -1.115 -0.276 C02  QBI 5  
QBI C04  C5  C 0 1 N N N N N N -2.537 -2.950 25.672 5.932  0.215  0.241  C04  QBI 6  
QBI C07  C6  C 0 1 N N N N N N -0.314 -3.327 25.167 3.797  1.185  0.448  C07  QBI 7  
QBI C08  C7  C 0 1 N N N N N N -0.704 -3.851 23.955 3.228  0.009  0.039  C08  QBI 8  
QBI C09  C8  C 0 1 N N N N N N 0.274  -4.378 22.911 1.807  -0.120 -0.076 C09  QBI 9  
QBI C11  C9  C 0 1 N N N N N N 1.681  -5.129 20.733 -0.820 -0.358 -0.291 C11  QBI 10 
QBI C16  C10 C 0 1 N N N N N N 1.593  -1.630 20.880 -3.959 -0.052 0.676  C16  QBI 11 
QBI C18  C11 C 0 1 N N N N N N 2.708  0.204  22.198 -5.955 -1.420 0.729  C18  QBI 12 
QBI C19  C12 C 0 1 N N N N N N 1.814  0.758  21.332 -4.794 -2.350 0.318  C19  QBI 13 
QBI N01  N2  N 0 1 N N N N N N -2.457 -4.490 22.399 3.597  -2.318 -0.691 N01  QBI 14 
QBI N03  N3  N 0 1 N N N N N N -2.916 -3.440 24.497 5.425  -0.949 -0.160 N03  QBI 15 
QBI N06  N4  N 0 1 N N N N N N -1.255 -2.887 25.989 5.151  1.266  0.544  N06  QBI 16 
QBI O05  O1  O 0 1 N N N N N N -3.348 -2.539 26.430 7.142  0.332  0.336  O05  QBI 17 
QBI O14  O2  O 0 1 N N N N N N 1.923  -3.015 18.575 -3.303 2.488  0.190  O14  QBI 18 
QBI O15  O3  O 0 1 N N N N N N 3.892  -2.182 19.532 -3.131 0.881  -1.683 O15  QBI 19 
QBI S13  S1  S 0 1 N N N N N N 2.593  -2.738 19.846 -3.046 1.178  -0.296 S13  QBI 20 
QBI H121 H1  H 0 0 N N N N N N 3.080  -4.006 21.571 -0.949 1.584  0.557  H121 QBI 21 
QBI H171 H2  H 0 0 N N N N N N 1.779  -1.628 23.092 -5.976 0.759  0.918  H171 QBI 22 
QBI H172 H3  H 0 0 N N N N N N 3.323  -1.950 22.233 -5.614 0.170  -0.737 H172 QBI 23 
QBI H201 H4  H 0 0 N N N N N N 0.394  -0.306 19.905 -3.100 -1.479 -0.719 H201 QBI 24 
QBI H202 H5  H 0 0 N N N N N N 2.108  -0.364 19.372 -2.794 -1.858 0.999  H202 QBI 25 
QBI H071 H6  H 0 0 N N N N N N 0.730  -3.276 25.440 3.179  2.036  0.694  H071 QBI 26 
QBI H112 H7  H 0 0 N N N N N N 2.043  -6.167 20.781 -1.079 -0.605 -1.320 H112 QBI 27 
QBI H111 H8  H 0 0 N N N N N N 1.014  -5.013 19.866 -1.168 -1.150 0.372  H111 QBI 28 
QBI H161 H9  H 0 0 N N N N N N 0.643  -2.141 21.095 -3.807 0.116  1.742  H161 QBI 29 
QBI H181 H10 H 0 0 N N N N N N 2.581  0.631  23.204 -6.125 -1.475 1.804  H181 QBI 30 
QBI H182 H11 H 0 0 N N N N N N 3.737  0.382  21.851 -6.863 -1.679 0.186  H182 QBI 31 
QBI H191 H12 H 0 0 N N N N N N 0.912  1.082  21.871 -4.984 -2.771 -0.669 H191 QBI 32 
QBI H192 H13 H 0 0 N N N N N N 2.264  1.621  20.820 -4.679 -3.149 1.050  H192 QBI 33 
QBI H011 H14 H 0 0 N N N N N N -3.428 -4.513 22.160 2.637  -2.429 -0.777 H011 QBI 34 
QBI H012 H15 H 0 0 N N N N N N -1.777 -4.859 21.765 4.191  -3.056 -0.898 H012 QBI 35 
QBI H061 H16 H 0 0 N N N N N N -0.989 -2.498 26.871 5.561  2.095  0.836  H061 QBI 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 
QBI C02 N01  SING N N 1  
QBI N03 C02  DOUB N N 2  
QBI C04 N03  SING N N 3  
QBI O05 C04  DOUB N N 4  
QBI N06 C04  SING N N 5  
QBI C07 N06  SING N N 6  
QBI C08 C07  DOUB N N 7  
QBI C09 C08  SING N N 8  
QBI C10 C09  TRIP N N 9  
QBI C11 C10  SING N N 10 
QBI N12 C11  SING N N 11 
QBI S13 N12  SING N N 12 
QBI O14 S13  DOUB N N 13 
QBI O15 S13  DOUB N N 14 
QBI C16 S13  SING N N 15 
QBI C17 C16  SING N N 16 
QBI C18 C17  SING N N 17 
QBI C19 C18  SING N N 18 
QBI C20 C19  SING N N 19 
QBI C02 C08  SING N N 20 
QBI C16 C20  SING N N 21 
QBI N12 H121 SING N N 22 
QBI C17 H171 SING N N 23 
QBI C17 H172 SING N N 24 
QBI C20 H201 SING N N 25 
QBI C20 H202 SING N N 26 
QBI C07 H071 SING N N 27 
QBI C11 H112 SING N N 28 
QBI C11 H111 SING N N 29 
QBI C16 H161 SING N N 30 
QBI C18 H181 SING N N 31 
QBI C18 H182 SING N N 32 
QBI C19 H191 SING N N 33 
QBI C19 H192 SING N N 34 
QBI N01 H011 SING N N 35 
QBI N01 H012 SING N N 36 
QBI N06 H061 SING N N 37 
# 
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 
QBI InChI            InChI                1.06  "InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17)" 
QBI InChIKey         InChI                1.06  NLRKPGXUNFPAJK-UHFFFAOYSA-N                                                                                           
QBI SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2"                                                                              
QBI SMILES           CACTVS               3.385 "NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2"                                                                              
QBI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N"                                                                              
QBI SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           QBI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QBI "Create component" 2023-08-29 PDBE 
QBI "Initial release"  2024-09-11 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      QBI 
_pdbx_chem_comp_synonyms.name         "N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
