data_XI9
# 
_chem_comp.id                                    XI9 
_chem_comp.name                                  "(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        188.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XI9 
_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        8UUJ 
_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_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 
XI9 C1 C1 C 0 1 N N N N N N 109.439 119.288 79.699 -1.325 1.494  0.247  C1 XI9 1  
XI9 C2 C2 C 0 1 N N R N N N 108.995 119.846 78.352 -2.858 1.414  0.320  C2 XI9 2  
XI9 C3 C3 C 0 1 N N R N N N 109.773 121.110 78.086 -3.165 -0.090 0.267  C3 XI9 3  
XI9 C4 C4 C 0 1 Y N N N N N 110.764 121.153 79.183 -1.844 -0.809 0.146  C4 XI9 4  
XI9 C5 C5 C 0 1 Y N N N N N 110.604 120.167 80.071 -0.820 0.075  0.143  C5 XI9 5  
XI9 C6 C6 C 0 1 Y N N N N N 111.569 120.304 81.030 0.385  -0.660 0.036  C6 XI9 6  
XI9 C7 C7 C 0 1 Y N N N N N 111.846 119.513 82.211 1.751  -0.093 -0.008 C7 XI9 7  
XI9 C8 C8 C 0 1 N N N N N N 108.302 121.162 78.321 -3.618 0.869  -0.891 C8 XI9 8  
XI9 N1 N1 N 0 1 Y N N N N N 111.819 121.892 79.572 -1.331 -2.061 0.033  N1 XI9 9  
XI9 N2 N2 N 0 1 Y N N N N N 112.318 121.371 80.716 0.075  -1.938 -0.016 N2 XI9 10 
XI9 N3 N3 N 0 1 Y N N N N N 112.828 119.738 83.088 2.910  -0.789 -0.116 N3 XI9 11 
XI9 N4 N4 N 0 1 Y N N N N N 112.759 118.791 84.036 3.925  0.184  -0.116 N4 XI9 12 
XI9 N5 N5 N 0 1 Y N N N N N 111.764 118.022 83.733 3.345  1.330  -0.015 N5 XI9 13 
XI9 N6 N6 N 0 1 Y N N N N N 111.169 118.444 82.593 2.070  1.183  0.044  N6 XI9 14 
XI9 H1 H1 H 0 1 N N N N N N 108.633 119.366 80.443 -1.023 2.063  -0.632 H1 XI9 15 
XI9 H2 H2 H 0 1 N N N N N N 109.752 118.237 79.607 -0.933 1.964  1.149  H2 XI9 16 
XI9 H3 H3 H 0 1 N N N N N N 108.838 119.141 77.523 -3.365 2.080  1.018  H3 XI9 17 
XI9 H4 H4 H 0 1 N N N N N N 110.133 121.275 77.060 -3.923 -0.533 0.913  H4 XI9 18 
XI9 H5 H5 H 0 1 N N N N N N 107.911 121.597 79.253 -4.681 1.097  -0.967 H5 XI9 19 
XI9 H6 H6 H 0 1 N N N N N N 107.623 121.404 77.490 -3.083 0.801  -1.838 H6 XI9 20 
XI9 H7 H7 H 0 1 N N N N N N 112.176 122.695 79.094 -1.843 -2.884 0.004  H7 XI9 21 
XI9 H8 H8 H 0 1 N N N N N N 113.496 120.481 83.046 3.016  -1.751 -0.178 H8 XI9 22 
# 
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 
XI9 C3 C8 SING N N 1  
XI9 C3 C2 SING N N 2  
XI9 C3 C4 SING N N 3  
XI9 C8 C2 SING N N 4  
XI9 C2 C1 SING N N 5  
XI9 C4 N1 SING Y N 6  
XI9 C4 C5 DOUB Y N 7  
XI9 N1 N2 SING Y N 8  
XI9 C1 C5 SING N N 9  
XI9 C5 C6 SING Y N 10 
XI9 N2 C6 DOUB Y N 11 
XI9 C6 C7 SING N N 12 
XI9 C7 N6 DOUB Y N 13 
XI9 C7 N3 SING Y N 14 
XI9 N6 N5 SING Y N 15 
XI9 N3 N4 SING Y N 16 
XI9 N5 N4 DOUB Y N 17 
XI9 C1 H1 SING N N 18 
XI9 C1 H2 SING N N 19 
XI9 C2 H3 SING N N 20 
XI9 C3 H4 SING N N 21 
XI9 C8 H5 SING N N 22 
XI9 C8 H6 SING N N 23 
XI9 N1 H7 SING N N 24 
XI9 N3 H8 SING N N 25 
# 
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 
XI9 SMILES           ACDLabs              12.01 "[NH]1nc(c2nnn[NH]2)c2CC3CC3c12"                                                                             
XI9 InChI            InChI                1.06  "InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)/t3-,4-/m1/s1" 
XI9 InChIKey         InChI                1.06  DKSPRNJUDCWTID-QWWZWVQMSA-N                                                                                  
XI9 SMILES_CANONICAL CACTVS               3.385 "C1[C@@H]2Cc3c([nH]nc3c4[nH]nnn4)[C@H]12"                                                                    
XI9 SMILES           CACTVS               3.385 "C1[CH]2Cc3c([nH]nc3c4[nH]nnn4)[CH]12"                                                                       
XI9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1c2c(n[nH]c2[C@H]3[C@@H]1C3)c4[nH]nnn4"                                                                    
XI9 SMILES           "OpenEye OEToolkits" 2.0.7 "C1c2c(n[nH]c2C3C1C3)c4[nH]nnn4"                                                                             
# 
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 
XI9 "SYSTEMATIC NAME" ACDLabs              12.01 "(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole" 
XI9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},4~{R})-7-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-diazatricyclo[4.3.0.0^{2,4}]nona-1(6),7-diene"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XI9 "Create component" 2023-11-02 RCSB 
XI9 "Initial release"  2025-02-26 RCSB 
# 
