data_A1A95
# 
_chem_comp.id                                    A1A95 
_chem_comp.name                                  "{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-24 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        204.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A95 
_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        7HEP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A95 N2  N1  N 0 1 Y N N N N N 14.747 -0.370 4.067  0.077  -1.381 0.025  N2  A1A95 1  
A1A95 C3  C1  C 0 1 Y N N N N N 14.793 0.758  3.282  -0.087 -0.063 0.084  C3  A1A95 2  
A1A95 C6  C2  C 0 1 Y N N N N N 15.128 2.005  3.844  -1.393 0.448  0.059  C6  A1A95 3  
A1A95 C9  C3  C 0 1 N N N N N N 15.098 -1.566 0.803  2.669  -0.538 1.594  C9  A1A95 4  
A1A95 C1  C4  C 0 1 N N N N N N 12.696 -1.288 1.800  3.004  -0.260 -0.985 C1  A1A95 5  
A1A95 C10 C5  C 0 1 N N N N N N 14.304 -0.771 -0.183 3.265  0.854  1.367  C10 A1A95 6  
A1A95 C2  C6  C 0 1 N N N N N N 14.025 -0.617 1.329  2.352  0.230  0.309  C2  A1A95 7  
A1A95 C4  C7  C 0 1 Y N N N N N 15.022 -0.213 5.392  -0.962 -2.193 -0.054 C4  A1A95 8  
A1A95 C5  C8  C 0 1 Y N N N N N 15.384 1.994  5.224  -2.469 -0.455 -0.027 C5  A1A95 9  
A1A95 C7  C9  C 0 1 Y N N N N N 15.315 3.377  3.478  -1.985 1.784  0.102  C7  A1A95 10 
A1A95 C8  C10 C 0 1 Y N N N N N 15.657 4.127  4.590  -3.316 1.621  0.044  C8  A1A95 11 
A1A95 N1  N2  N 0 1 N N N N N N 14.502 0.574  1.964  1.004  0.784  0.168  N1  A1A95 12 
A1A95 N3  N3  N 0 1 Y N N N N N 15.339 0.903  6.061  -2.203 -1.759 -0.081 N3  A1A95 13 
A1A95 N4  N4  N 0 1 Y N N N N N 15.703 3.266  5.707  -3.619 0.286  -0.034 N4  A1A95 14 
A1A95 O1  O1  O 0 1 N N N N N N 11.677 -0.314 1.760  2.571  0.556  -2.075 O1  A1A95 15 
A1A95 H10 H1  H 0 1 N N N N N N 14.948 -2.653 0.875  3.342  -1.392 1.518  H10 A1A95 16 
A1A95 H9  H2  H 0 1 N N N N N N 16.161 -1.331 0.964  1.874  -0.630 2.334  H9  A1A95 17 
A1A95 H3  H3  H 0 1 N N N N N N 12.441 -2.122 1.130  4.088  -0.197 -0.893 H3  A1A95 18 
A1A95 H2  H4  H 0 1 N N N N N N 12.812 -1.665 2.827  2.714  -1.295 -1.169 H2  A1A95 19 
A1A95 H12 H5  H 0 1 N N N N N N 14.782 0.049  -0.740 2.862  1.676  1.958  H12 A1A95 20 
A1A95 H11 H6  H 0 1 N N N N N N 13.569 -1.273 -0.829 4.329  0.915  1.141  H11 A1A95 21 
A1A95 H5  H7  H 0 1 N N N N N N 14.978 -1.114 5.986  -0.784 -3.258 -0.100 H5  A1A95 22 
A1A95 H6  H8  H 0 1 N N N N N N 15.205 3.770  2.478  -1.453 2.721  0.169  H6  A1A95 23 
A1A95 H7  H9  H 0 1 N N N N N N 15.855 5.189  4.601  -4.041 2.422  0.056  H7  A1A95 24 
A1A95 H4  H10 H 0 1 N N N N N N 15.350 0.796  1.483  0.875  1.745  0.133  H4  A1A95 25 
A1A95 H8  H11 H 0 1 N N N N N N 15.920 3.515  6.651  -4.516 -0.079 -0.086 H8  A1A95 26 
A1A95 H1  H12 H 0 1 N N N N N N 10.857 -0.701 2.043  2.945  0.302  -2.930 H1  A1A95 27 
# 
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 
A1A95 C10 C9  SING N N 1  
A1A95 C10 C2  SING N N 2  
A1A95 C9  C2  SING N N 3  
A1A95 C2  C1  SING N N 4  
A1A95 C2  N1  SING N N 5  
A1A95 O1  C1  SING N N 6  
A1A95 N1  C3  SING N N 7  
A1A95 C3  C6  DOUB Y N 8  
A1A95 C3  N2  SING Y N 9  
A1A95 C7  C6  SING Y N 10 
A1A95 C7  C8  DOUB Y N 11 
A1A95 C6  C5  SING Y N 12 
A1A95 N2  C4  DOUB Y N 13 
A1A95 C8  N4  SING Y N 14 
A1A95 C5  N4  SING Y N 15 
A1A95 C5  N3  DOUB Y N 16 
A1A95 C4  N3  SING Y N 17 
A1A95 C9  H10 SING N N 18 
A1A95 C9  H9  SING N N 19 
A1A95 C1  H3  SING N N 20 
A1A95 C1  H2  SING N N 21 
A1A95 C10 H12 SING N N 22 
A1A95 C10 H11 SING N N 23 
A1A95 C4  H5  SING N N 24 
A1A95 C7  H6  SING N N 25 
A1A95 C8  H7  SING N N 26 
A1A95 N1  H4  SING N N 27 
A1A95 N4  H8  SING N N 28 
A1A95 O1  H1  SING N N 29 
# 
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 
A1A95 SMILES           ACDLabs              14.52   "OCC1(CC1)Nc1ncnc2[NH]ccc21"                                                                         
A1A95 InChI            InChI                1.06    "InChI=1S/C10H12N4O/c15-5-10(2-3-10)14-9-7-1-4-11-8(7)12-6-13-9/h1,4,6,15H,2-3,5H2,(H2,11,12,13,14)" 
A1A95 InChIKey         InChI                1.06    BEINQKYPBJXBBZ-UHFFFAOYSA-N                                                                          
A1A95 SMILES_CANONICAL CACTVS               3.385   "OCC1(CC1)Nc2ncnc3[nH]ccc23"                                                                         
A1A95 SMILES           CACTVS               3.385   "OCC1(CC1)Nc2ncnc3[nH]ccc23"                                                                         
A1A95 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3(CC3)CO"                                                                       
A1A95 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c[nH]c2c1c(ncn2)NC3(CC3)CO"                                                                       
# 
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 
A1A95 "SYSTEMATIC NAME" ACDLabs              14.52   "{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopropyl}methanol"  
A1A95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopropyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A95 "Create component" 2024-09-24 RCSB 
A1A95 "Initial release"  2025-06-11 RCSB 
# 
