data_A1JNG
# 
_chem_comp.id                                    A1JNG 
_chem_comp.name                                  "1-[2-[4-(4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-19 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        287.281 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JNG 
_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        9SDW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1JNG N1  N1  N 0 1 N N N N N N -4.912 15.214 48.637 -4.642 1.787  -0.074 N1  A1JNG 1  
A1JNG N3  N2  N 0 1 Y N N N N N -3.721 18.575 46.825 -3.683 -2.145 -0.520 N3  A1JNG 2  
A1JNG C4  C1  C 0 1 Y N N N N N -2.365 18.520 46.965 -2.338 -2.146 -0.267 C4  A1JNG 3  
A1JNG C5  C2  C 0 1 Y N N N N N -1.998 17.382 47.634 -1.930 -0.883 0.011  C5  A1JNG 4  
A1JNG C6  C3  C 0 1 Y N N N N N -0.624 17.014 47.950 -0.550 -0.447 0.341  C6  A1JNG 5  
A1JNG C7  C4  C 0 1 N N N N N N 2.264  15.218 49.156 2.978  -0.809 0.945  C7  A1JNG 6  
A1JNG C8  C5  C 0 1 N N N N N N 2.201  15.194 50.668 3.882  0.021  0.032  C8  A1JNG 7  
A1JNG C10 C6  C 0 1 Y N N N N N -0.102 15.910 48.580 0.562  -1.235 0.420  C10 A1JNG 8  
A1JNG C1  C7  C 0 1 N N N N N N -3.547 15.462 48.605 -3.374 1.345  0.094  C1  A1JNG 9  
A1JNG C11 C8  C 0 1 Y N N N N N -3.210 16.683 47.937 -3.122 -0.034 -0.078 C11 A1JNG 10 
A1JNG C2  C9  C 0 1 N N N N N N -5.839 16.046 48.088 -5.631 0.916  -0.399 C2  A1JNG 11 
A1JNG C3  C10 C 0 1 Y N N N N N -4.268 17.470 47.404 -4.185 -0.881 -0.413 C3  A1JNG 12 
A1JNG C9  C11 C 0 1 N N N N N N 1.617  16.860 52.386 6.277  0.234  -0.487 C9  A1JNG 13 
A1JNG N2  N3  N 0 1 N N N N N N -5.575 17.169 47.469 -5.413 -0.357 -0.566 N2  A1JNG 14 
A1JNG N4  N4  N 0 1 Y N N N N N 0.424  17.819 47.607 -0.143 0.805  0.616  N4  A1JNG 15 
A1JNG N5  N5  N 0 1 Y N N N N N 1.543  17.255 48.008 1.122  0.788  0.852  N5  A1JNG 16 
A1JNG N6  N6  N 0 1 Y N N N N N 1.225  16.082 48.591 1.583  -0.409 0.746  N6  A1JNG 17 
A1JNG N7  N7  N 0 1 N N N N N N 2.127  16.544 51.203 5.277  -0.379 0.230  N7  A1JNG 18 
A1JNG N8  N8  N 0 1 N N N N N N 1.567  18.126 52.768 7.518  -0.122 -0.310 N8  A1JNG 19 
A1JNG N9  N9  N 0 1 N N N N N N 1.157  15.908 53.179 5.968  1.222  -1.392 N9  A1JNG 20 
A1JNG O1  O1  O 0 1 N N N N N N -2.766 14.654 49.129 -2.476 2.116  0.386  O1  A1JNG 21 
A1JNG H1  H1  H 0 1 N N N N N N -5.231 14.380 49.087 -4.845 2.728  0.042  H1  A1JNG 22 
A1JNG H3  H2  H 0 1 N N N N N N -4.230 19.307 46.372 -4.206 -2.931 -0.743 H3  A1JNG 23 
A1JNG H4  H3  H 0 1 N N N N N N -1.677 19.268 46.600 -1.701 -3.018 -0.286 H4  A1JNG 24 
A1JNG H5  H4  H 0 1 N N N N N N 2.125  14.195 48.776 3.091  -1.866 0.704  H5  A1JNG 25 
A1JNG H6  H5  H 0 1 N N N N N N 3.250  15.594 48.845 3.260  -0.641 1.985  H6  A1JNG 26 
A1JNG H7  H6  H 0 1 N N N N N N 1.309  14.632 50.983 3.601  -0.146 -1.008 H7  A1JNG 27 
A1JNG H8  H7  H 0 1 N N N N N N 3.103  14.700 51.059 3.770  1.079  0.273  H8  A1JNG 28 
A1JNG H14 H8  H 0 1 N N N N N N -0.652 15.073 48.984 0.615  -2.301 0.256  H14 A1JNG 29 
A1JNG H2  H9  H 0 1 N N N N N N -6.876 15.756 48.170 -6.636 1.293  -0.524 H2  A1JNG 30 
A1JNG H9  H10 H 0 1 N N N N N N 2.486  17.287 50.639 5.496  -1.076 0.868  H9  A1JNG 31 
A1JNG H10 H11 H 0 1 N N N N N N 1.159  18.228 53.675 8.224  0.310  -0.817 H10 A1JNG 32 
A1JNG H12 H12 H 0 1 N N N N N N 0.770  16.143 54.070 6.673  1.654  -1.898 H12 A1JNG 33 
A1JNG H13 H13 H 0 1 N N N N N N 1.196  14.952 52.888 5.044  1.487  -1.523 H13 A1JNG 34 
# 
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 
A1JNG O1  C1  DOUB N N 1  
A1JNG C1  N1  SING N N 2  
A1JNG N1  C2  SING N N 3  
A1JNG C2  N2  DOUB N N 4  
A1JNG N2  C3  SING N N 5  
A1JNG C3  N3  SING Y N 6  
A1JNG N3  C4  SING Y N 7  
A1JNG C4  C5  DOUB Y N 8  
A1JNG C5  C6  SING N N 9  
A1JNG C6  N4  SING Y N 10 
A1JNG N4  N5  DOUB Y N 11 
A1JNG N5  N6  SING Y N 12 
A1JNG N6  C7  SING N N 13 
A1JNG C7  C8  SING N N 14 
A1JNG C8  N7  SING N N 15 
A1JNG N7  C9  SING N N 16 
A1JNG C9  N8  DOUB N N 17 
A1JNG C9  N9  SING N N 18 
A1JNG N6  C10 SING Y N 19 
A1JNG C5  C11 SING Y N 20 
A1JNG C1  C11 SING N N 21 
A1JNG C3  C11 DOUB Y N 22 
A1JNG C6  C10 DOUB Y N 23 
A1JNG N1  H1  SING N N 24 
A1JNG N3  H3  SING N N 25 
A1JNG C4  H4  SING N N 26 
A1JNG C7  H5  SING N N 27 
A1JNG C7  H6  SING N N 28 
A1JNG C8  H7  SING N N 29 
A1JNG C8  H8  SING N N 30 
A1JNG C10 H14 SING N N 31 
A1JNG C2  H2  SING N N 32 
A1JNG N7  H9  SING N N 33 
A1JNG N8  H10 SING N N 34 
A1JNG N9  H12 SING N N 35 
A1JNG N9  H13 SING N N 36 
# 
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 
A1JNG InChI            InChI                1.06  "InChI=1S/C11H13N9O/c12-11(13)14-1-2-20-4-7(18-19-20)6-3-15-9-8(6)10(21)17-5-16-9/h3-5H,1-2H2,(H4,12,13,14)(H2,15,16,17,21)" 
A1JNG InChIKey         InChI                1.06  XNDGGOMEAZTNJB-UHFFFAOYSA-N                                                                                                  
A1JNG SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCn1cc(nn1)c2c[nH]c3N=CNC(=O)c23"                                                                                    
A1JNG SMILES           CACTVS               3.385 "NC(=N)NCCn1cc(nn1)c2c[nH]c3N=CNC(=O)c23"                                                                                    
A1JNG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\NCCn1cc(nn1)c2c[nH]c3c2C(=O)NC=N3"                                                                              
A1JNG SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c2c([nH]1)N=CNC2=O)c3cn(nn3)CCNC(=N)N"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1JNG 
_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        "1-[2-[4-(4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-1,2,3-triazol-1-yl]ethyl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JNG "Create component" 2025-08-19 PDBE 
A1JNG "Initial release"  2025-12-17 RCSB 
# 
