data_QU3
# 
_chem_comp.id                                    QU3 
_chem_comp.name                                  "4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H15 N5 O4 S" 
_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                        337.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QU3 
_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        5SQQ 
_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 
QU3 C18  C1  C 0 1 Y N N -45.019 -29.181 6.098  4.519  1.893  -0.279 C18  QU3 1  
QU3 C16  C2  C 0 1 Y N N -47.213 -29.202 5.338  3.564  -0.194 -0.033 C16  QU3 2  
QU3 C15  C3  C 0 1 N N N -48.246 -29.109 4.231  3.701  -1.683 -0.200 C15  QU3 3  
QU3 C14  C4  C 0 1 N N N -49.414 -28.346 4.817  2.694  -2.421 0.682  C14  QU3 4  
QU3 C11  C5  C 0 1 N N N -51.446 -29.507 5.697  0.345  -2.462 -0.041 C11  QU3 5  
QU3 C01  C6  C 0 1 N N N -55.452 -32.068 10.587 -3.555 2.333  -1.773 C01  QU3 6  
QU3 C06  C7  C 0 1 Y N N -53.965 -31.410 7.621  -2.692 -0.388 -0.053 C06  QU3 7  
QU3 C07  C8  C 0 1 Y N N -53.590 -30.607 6.559  -1.515 -0.679 0.520  C07  QU3 8  
QU3 C08  C9  C 0 1 Y N N -52.240 -30.343 6.708  -0.943 -1.782 -0.266 C08  QU3 9  
QU3 C09  C10 C 0 1 Y N N -51.814 -30.954 7.880  -1.854 -2.044 -1.247 C09  QU3 10 
QU3 C21  C11 C 0 1 Y N N -46.725 -29.440 7.652  2.385  1.787  0.565  C21  QU3 11 
QU3 C22  C12 C 0 1 Y N N -47.667 -29.350 6.625  2.429  0.402  0.473  C22  QU3 12 
QU3 C23  C13 C 0 1 N N N -49.172 -29.473 6.984  1.235  -0.392 0.932  C23  QU3 13 
QU3 N02  N1  N 0 1 N N N -56.175 -31.606 9.419  -3.407 2.256  -0.318 N02  QU3 14 
QU3 N13  N2  N 0 1 N N N -50.047 -29.125 5.862  1.378  -1.787 0.501  N13  QU3 15 
QU3 N17  N3  N 0 1 Y N N -45.884 -29.114 5.108  4.585  0.577  -0.393 N17  QU3 16 
QU3 N19  N4  N 0 1 N N N -43.594 -29.084 5.842  5.605  2.660  -0.664 N19  QU3 17 
QU3 N20  N5  N 0 1 Y N N -45.436 -29.347 7.341  3.436  2.495  0.191  N20  QU3 18 
QU3 O04  O1  O 0 1 N N N -56.561 -31.596 6.853  -5.094 0.486  0.010  O04  QU3 19 
QU3 O05  O2  O 0 1 N N N -55.683 -33.525 7.686  -3.524 1.094  1.857  O05  QU3 20 
QU3 O10  O3  O 0 1 Y N N -52.884 -31.582 8.406  -2.887 -1.208 -1.098 O10  QU3 21 
QU3 O12  O4  O 0 1 N N N -52.014 -29.155 4.719  0.475  -3.633 -0.345 O12  QU3 22 
QU3 S03  S1  S 0 1 N N N -55.635 -32.073 7.882  -3.809 0.864  0.484  S03  QU3 23 
QU3 H152 H1  H 0 0 N N N -48.564 -30.115 3.919  3.524  -1.944 -1.243 H152 QU3 24 
QU3 H151 H2  H 0 0 N N N -47.832 -28.570 3.366  4.711  -1.984 0.079  H151 QU3 25 
QU3 H142 H3  H 0 0 N N N -50.147 -28.139 4.024  2.643  -3.468 0.384  H142 QU3 26 
QU3 H141 H4  H 0 0 N N N -49.053 -27.397 5.240  2.997  -2.349 1.727  H141 QU3 27 
QU3 H012 H5  H 0 0 N N N -55.933 -31.676 11.495 -3.243 3.318  -2.119 H012 QU3 28 
QU3 H013 H6  H 0 0 N N N -55.462 -33.168 10.613 -2.934 1.570  -2.242 H013 QU3 29 
QU3 H011 H7  H 0 0 N N N -54.412 -31.712 10.539 -4.598 2.167  -2.041 H011 QU3 30 
QU3 H071 H8  H 0 0 N N N -54.230 -30.253 5.764  -1.076 -0.200 1.383  H071 QU3 31 
QU3 H091 H9  H 0 0 N N N -50.816 -30.930 8.291  -1.759 -2.800 -2.012 H091 QU3 32 
QU3 H211 H10 H 0 0 N N N -47.037 -29.582 8.676  1.504  2.281  0.947  H211 QU3 33 
QU3 H232 H11 H 0 0 N N N -49.379 -30.511 7.284  1.169  -0.353 2.020  H232 QU3 34 
QU3 H231 H12 H 0 0 N N N -49.390 -28.798 7.824  0.329  0.031  0.498  H231 QU3 35 
QU3 H021 H13 H 0 0 N N N -57.117 -31.930 9.510  -3.072 3.021  0.177  H021 QU3 36 
QU3 H191 H14 H 0 0 N N N -43.438 -28.969 4.861  6.403  2.232  -1.013 H191 QU3 37 
QU3 H192 H15 H 0 0 N N N -43.220 -28.298 6.334  5.569  3.626  -0.585 H192 QU3 38 
# 
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 
QU3 N02 C01  SING N N 1  
QU3 S03 N02  SING N N 2  
QU3 O04 S03  DOUB N N 3  
QU3 O05 S03  DOUB N N 4  
QU3 C06 S03  SING N N 5  
QU3 C07 C06  DOUB Y N 6  
QU3 C08 C07  SING Y N 7  
QU3 O10 C09  SING Y N 8  
QU3 C09 C08  DOUB Y N 9  
QU3 C11 C08  SING N N 10 
QU3 O12 C11  DOUB N N 11 
QU3 N13 C11  SING N N 12 
QU3 C14 N13  SING N N 13 
QU3 C15 C14  SING N N 14 
QU3 C16 C15  SING N N 15 
QU3 N17 C16  DOUB Y N 16 
QU3 C18 N17  SING Y N 17 
QU3 N19 C18  SING N N 18 
QU3 N20 C18  DOUB Y N 19 
QU3 C21 N20  SING Y N 20 
QU3 C22 C21  DOUB Y N 21 
QU3 C23 C22  SING N N 22 
QU3 C06 O10  SING Y N 23 
QU3 N13 C23  SING N N 24 
QU3 C16 C22  SING Y N 25 
QU3 C15 H152 SING N N 26 
QU3 C15 H151 SING N N 27 
QU3 C14 H142 SING N N 28 
QU3 C14 H141 SING N N 29 
QU3 C01 H012 SING N N 30 
QU3 C01 H013 SING N N 31 
QU3 C01 H011 SING N N 32 
QU3 C07 H071 SING N N 33 
QU3 C09 H091 SING N N 34 
QU3 C21 H211 SING N N 35 
QU3 C23 H232 SING N N 36 
QU3 C23 H231 SING N N 37 
QU3 N02 H021 SING N N 38 
QU3 N19 H191 SING N N 39 
QU3 N19 H192 SING N N 40 
# 
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 
QU3 SMILES           ACDLabs              12.01 "O=C(c1coc(c1)S(=O)(=O)NC)N1Cc2cnc(N)nc2CC1"                                                                                      
QU3 InChI            InChI                1.03  "InChI=1S/C13H15N5O4S/c1-15-23(20,21)11-4-8(7-22-11)12(19)18-3-2-10-9(6-18)5-16-13(14)17-10/h4-5,7,15H,2-3,6H2,1H3,(H2,14,16,17)" 
QU3 InChIKey         InChI                1.03  IPBSEFPXJIGJOL-UHFFFAOYSA-N                                                                                                       
QU3 SMILES_CANONICAL CACTVS               3.385 "CN[S](=O)(=O)c1occ(c1)C(=O)N2CCc3nc(N)ncc3C2"                                                                                    
QU3 SMILES           CACTVS               3.385 "CN[S](=O)(=O)c1occ(c1)C(=O)N2CCc3nc(N)ncc3C2"                                                                                    
QU3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1cc(co1)C(=O)N2CCc3c(cnc(n3)N)C2"                                                                                    
QU3 SMILES           "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1cc(co1)C(=O)N2CCc3c(cnc(n3)N)C2"                                                                                    
# 
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 
QU3 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carbonyl)-N-methylfuran-2-sulfonamide"            
QU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(2-azanyl-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl)carbonyl]-~{N}-methyl-furan-2-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QU3 "Create component" 2022-06-14 RCSB 
QU3 "Initial release"  2022-07-06 RCSB 
# 
