data_JIJ
# 
_chem_comp.id                                    JIJ 
_chem_comp.name                                  "4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        188.229 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JIJ 
_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        5SHQ 
_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 
JIJ C8  C1  C 0 1 Y N N 91.287 -7.576  16.037 -1.283 1.790  0.310  C8  JIJ 1  
JIJ C10 C2  C 0 1 Y N N 90.238 -8.279  16.505 -2.606 1.928  0.131  C10 JIJ 2  
JIJ C13 C3  C 0 1 N N N 94.059 -4.714  14.529 3.322  1.244  -0.418 C13 JIJ 3  
JIJ C1  C4  C 0 1 Y N N 91.835 -8.344  14.905 -0.983 0.367  0.163  C1  JIJ 4  
JIJ C2  C5  C 0 1 Y N N 92.904 -8.169  14.007 0.180  -0.416 0.231  C2  JIJ 5  
JIJ C3  C6  C 0 1 Y N N 91.055 -9.504  14.774 -2.210 -0.268 -0.105 C3  JIJ 6  
JIJ N4  N1  N 0 1 N N N 93.716 -7.040  14.172 1.409  0.161  0.492  N4  JIJ 7  
JIJ N5  N2  N 0 1 Y N N 93.172 -9.113  13.085 0.069  -1.727 0.038  N5  JIJ 8  
JIJ N6  N3  N 0 1 Y N N 91.387 -10.377 13.808 -2.218 -1.587 -0.284 N6  JIJ 9  
JIJ N7  N4  N 0 1 Y N N 90.086 -9.435  15.755 -3.173 0.704  -0.112 N7  JIJ 10 
JIJ C9  C7  C 0 1 Y N N 92.407 -10.182 12.981 -1.103 -2.282 -0.211 C9  JIJ 11 
JIJ C11 C8  C 0 1 N N N 94.526 -6.633  12.992 2.480  -0.860 0.514  C11 JIJ 12 
JIJ C12 C9  C 0 1 N N N 93.043 -5.860  14.792 1.786  1.119  -0.578 C12 JIJ 13 
JIJ C14 C10 C 0 1 N N N 94.763 -5.105  13.179 3.749  -0.195 -0.050 C14 JIJ 14 
JIJ H1  H1  H 0 1 N N N 91.655 -6.634  16.417 -0.575 2.579  0.517  H1  JIJ 15 
JIJ H2  H2  H 0 1 N N N 89.612 -7.987  17.336 -3.144 2.864  0.173  H2  JIJ 16 
JIJ H3  H3  H 0 1 N N N 93.539 -3.750  14.430 3.783  1.556  -1.355 H3  JIJ 17 
JIJ H4  H4  H 0 1 N N N 94.793 -4.652  15.346 3.574  1.938  0.383  H4  JIJ 18 
JIJ H5  H5  H 0 1 N N N 89.375 -10.122 15.904 -4.117 0.549  -0.272 H5  JIJ 19 
JIJ H6  H6  H 0 1 N N N 92.614 -10.910 12.211 -1.149 -3.351 -0.362 H6  JIJ 20 
JIJ H7  H7  H 0 1 N N N 95.484 -7.174  12.974 2.657  -1.190 1.538  H7  JIJ 21 
JIJ H8  H8  H 0 1 N N N 93.977 -6.829  12.059 2.197  -1.708 -0.109 H8  JIJ 22 
JIJ H9  H9  H 0 1 N N N 92.077 -5.654  14.307 1.303  2.083  -0.419 H9  JIJ 23 
JIJ H10 H10 H 0 1 N N N 92.887 -6.013  15.870 1.533  0.719  -1.560 H10 JIJ 24 
JIJ H11 H11 H 0 1 N N N 95.840 -4.890  13.235 4.092  -0.727 -0.938 H11 JIJ 25 
JIJ H12 H12 H 0 1 N N N 94.320 -4.545  12.342 4.534  -0.175 0.706  H12 JIJ 26 
# 
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 
JIJ C1  C2  DOUB Y N 1  
JIJ C1  C3  SING Y N 2  
JIJ C1  C8  SING Y N 3  
JIJ C2  N4  SING N N 4  
JIJ C2  N5  SING Y N 5  
JIJ C3  N6  DOUB Y N 6  
JIJ C3  N7  SING Y N 7  
JIJ N4  C11 SING N N 8  
JIJ N4  C12 SING N N 9  
JIJ N5  C9  DOUB Y N 10 
JIJ N6  C9  SING Y N 11 
JIJ N7  C10 SING Y N 12 
JIJ C8  C10 DOUB Y N 13 
JIJ C11 C14 SING N N 14 
JIJ C12 C13 SING N N 15 
JIJ C13 C14 SING N N 16 
JIJ C8  H1  SING N N 17 
JIJ C10 H2  SING N N 18 
JIJ C13 H3  SING N N 19 
JIJ C13 H4  SING N N 20 
JIJ N7  H5  SING N N 21 
JIJ C9  H6  SING N N 22 
JIJ C11 H7  SING N N 23 
JIJ C11 H8  SING N N 24 
JIJ C12 H9  SING N N 25 
JIJ C12 H10 SING N N 26 
JIJ C14 H11 SING N N 27 
JIJ C14 H12 SING N N 28 
# 
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 
JIJ SMILES           ACDLabs              12.01 "n1cnc(c2cc[NH]c12)N1CCCC1"                                                                 
JIJ InChI            InChI                1.03  "InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)" 
JIJ InChIKey         InChI                1.03  IWEVZVZLDUSNNB-UHFFFAOYSA-N                                                                 
JIJ SMILES_CANONICAL CACTVS               3.385 "C1CCN(C1)c2ncnc3[nH]ccc23"                                                                 
JIJ SMILES           CACTVS               3.385 "C1CCN(C1)c2ncnc3[nH]ccc23"                                                                 
JIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCCC3"                                                                 
JIJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N3CCCC3"                                                                 
# 
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 
JIJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine"  
JIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-pyrrolidin-1-yl-7~{H}-pyrrolo[2,3-d]pyrimidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JIJ "Create component" 2022-02-01 RCSB 
JIJ "Initial release"  2022-10-12 RCSB 
# 
