data_W9O
# 
_chem_comp.id                                    W9O 
_chem_comp.name                                  "N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H24 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-02 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        212.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     W9O 
_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        5STN 
_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 
W9O N1  N1  N 0 1 N N N 28.926 16.511 38.520 -2.149 -0.112 -0.426 N1  W9O 1  
W9O C7  C1  C 0 1 N N R 26.738 16.901 39.424 0.102  0.551  0.273  C7  W9O 2  
W9O C8  C2  C 0 1 N N N 28.081 16.270 39.652 -0.845 -0.623 0.016  C8  W9O 3  
W9O N2  N2  N 0 1 N N N 30.838 15.454 37.696 -4.248 -1.098 0.068  N2  W9O 4  
W9O C9  C3  C 0 1 N N N 30.335 16.156 38.850 -3.053 -1.219 -0.798 C9  W9O 5  
W9O C1  C4  C 0 1 N N N 25.798 15.493 37.415 2.063  -0.940 -0.143 C1  W9O 6  
W9O C5  C5  C 0 1 N N N 26.506 16.057 41.755 1.326  2.455  -0.786 C5  W9O 7  
W9O C6  C6  C 0 1 N N N 26.291 17.263 40.826 0.379  1.281  -1.043 C6  W9O 8  
W9O N3  N3  N 0 1 N N N 28.514 15.621 37.476 -2.812 0.635  0.646  N3  W9O 9  
W9O C4  C7  C 0 1 N N N 25.808 14.799 41.230 2.641  1.931  -0.207 C4  W9O 10 
W9O C3  C8  C 0 1 N N N 26.033 14.547 39.728 2.365  1.201  1.109  C3  W9O 11 
W9O C2  C9  C 0 1 N N S 25.760 15.812 38.932 1.418  0.027  0.852  C2  W9O 12 
W9O C   C10 C 0 1 N N N 23.759 14.142 36.763 3.911  -2.471 -0.467 C   W9O 13 
W9O N   N4  N 0 1 N N N 24.420 15.495 36.750 3.264  -1.534 0.461  N   W9O 14 
W9O C10 C11 C 0 1 N N N 29.671 14.762 37.184 -4.256 0.333  0.473  C10 W9O 15 
W9O H1  H1  H 0 1 N N N 26.776 17.768 38.749 -0.357 1.240  0.981  H1  W9O 16 
W9O H2  H2  H 0 1 N N N 27.957 15.186 39.791 -0.971 -1.195 0.935  H2  W9O 17 
W9O H3  H3  H 0 1 N N N 28.541 16.705 40.551 -0.425 -1.265 -0.758 H3  W9O 18 
W9O H4  H4  H 0 1 N N N 31.553 14.805 37.956 -4.173 -1.701 0.874  H4  W9O 19 
W9O H6  H6  H 0 1 N N N 30.370 15.509 39.739 -3.341 -1.130 -1.846 H6  W9O 20 
W9O H7  H7  H 0 1 N N N 30.927 17.065 39.035 -2.561 -2.177 -0.626 H7  W9O 21 
W9O H8  H8  H 0 1 N N N 26.247 14.498 37.281 1.355  -1.729 -0.394 H8  W9O 22 
W9O H9  H9  H 0 1 N N N 26.425 16.248 36.917 2.341  -0.400 -1.048 H9  W9O 23 
W9O H10 H10 H 0 1 N N N 27.585 15.858 41.835 1.522  2.975  -1.724 H10 W9O 24 
W9O H11 H11 H 0 1 N N N 26.103 16.298 42.750 0.866  3.144  -0.078 H11 W9O 25 
W9O H12 H12 H 0 1 N N N 26.880 18.117 41.191 0.838  0.592  -1.751 H12 W9O 26 
W9O H13 H13 H 0 1 N N N 25.224 17.532 40.814 -0.559 1.654  -1.455 H13 W9O 27 
W9O H14 H14 H 0 1 N N N 28.254 16.140 36.662 -2.636 1.625  0.559  H14 W9O 28 
W9O H15 H15 H 0 1 N N N 24.727 14.902 41.407 3.101  1.242  -0.916 H15 W9O 29 
W9O H16 H16 H 0 1 N N N 26.190 13.932 41.789 3.316  2.768  -0.024 H16 W9O 30 
W9O H17 H17 H 0 1 N N N 25.354 13.751 39.388 3.303  0.828  1.521  H17 W9O 31 
W9O H18 H18 H 0 1 N N N 27.075 14.234 39.565 1.906  1.891  1.817  H18 W9O 32 
W9O H19 H19 H 0 1 N N N 24.741 16.148 39.173 1.222  -0.493 1.789  H19 W9O 33 
W9O H20 H20 H 0 1 N N N 22.776 14.209 36.273 3.215  -3.270 -0.721 H20 W9O 34 
W9O H21 H21 H 0 1 N N N 24.390 13.421 36.223 4.202  -1.941 -1.375 H21 W9O 35 
W9O H22 H22 H 0 1 N N N 23.628 13.808 37.803 4.797  -2.896 0.004  H22 W9O 36 
W9O H23 H23 H 0 1 N N N 24.525 15.789 35.800 3.043  -1.986 1.335  H23 W9O 37 
W9O H25 H25 H 0 1 N N N 29.557 13.789 37.683 -4.689 0.953  -0.312 H25 W9O 38 
W9O H26 H26 H 0 1 N N N 29.766 14.609 36.099 -4.794 0.465  1.412  H26 W9O 39 
# 
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 
W9O N   C   SING N N 1  
W9O N   C1  SING N N 2  
W9O C10 N3  SING N N 3  
W9O C10 N2  SING N N 4  
W9O C1  C2  SING N N 5  
W9O N3  N1  SING N N 6  
W9O N2  C9  SING N N 7  
W9O N1  C9  SING N N 8  
W9O N1  C8  SING N N 9  
W9O C2  C7  SING N N 10 
W9O C2  C3  SING N N 11 
W9O C7  C8  SING N N 12 
W9O C7  C6  SING N N 13 
W9O C3  C4  SING N N 14 
W9O C6  C5  SING N N 15 
W9O C4  C5  SING N N 16 
W9O C7  H1  SING N N 17 
W9O C8  H2  SING N N 18 
W9O C8  H3  SING N N 19 
W9O N2  H4  SING N N 20 
W9O C9  H6  SING N N 21 
W9O C9  H7  SING N N 22 
W9O C1  H8  SING N N 23 
W9O C1  H9  SING N N 24 
W9O C5  H10 SING N N 25 
W9O C5  H11 SING N N 26 
W9O C6  H12 SING N N 27 
W9O C6  H13 SING N N 28 
W9O N3  H14 SING N N 29 
W9O C4  H15 SING N N 30 
W9O C4  H16 SING N N 31 
W9O C3  H17 SING N N 32 
W9O C3  H18 SING N N 33 
W9O C2  H19 SING N N 34 
W9O C   H20 SING N N 35 
W9O C   H21 SING N N 36 
W9O C   H22 SING N N 37 
W9O N   H23 SING N N 38 
W9O C10 H25 SING N N 39 
W9O C10 H26 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 
W9O SMILES           ACDLabs              12.01 CNCC1CCCCC1CN1CNCN1                                                                             
W9O InChI            InChI                1.06  "InChI=1S/C11H24N4/c1-12-6-10-4-2-3-5-11(10)7-15-9-13-8-14-15/h10-14H,2-9H2,1H3/t10-,11+/m1/s1" 
W9O InChIKey         InChI                1.06  RTSPEIWHIPINSG-MNOVXSKESA-N                                                                     
W9O SMILES_CANONICAL CACTVS               3.385 "CNC[C@H]1CCCC[C@H]1CN2CNCN2"                                                                   
W9O SMILES           CACTVS               3.385 "CNC[CH]1CCCC[CH]1CN2CNCN2"                                                                     
W9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC[C@H]1CCCC[C@H]1CN2CNCN2"                                                                   
W9O SMILES           "OpenEye OEToolkits" 2.0.7 CNCC1CCCCC1CN2CNCN2                                                                             
# 
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 
W9O "SYSTEMATIC NAME" ACDLabs              12.01 "N-methyl-1-{(1S,2R)-2-[(1,2,4-triazolidin-1-yl)methyl]cyclohexyl}methanamine"        
W9O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-methyl-1-[(1~{S},2~{R})-2-(1,2,4-triazolidin-1-ylmethyl)cyclohexyl]methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
W9O "Create component" 2022-09-02 RCSB 
W9O "Initial release"  2022-11-02 RCSB 
# 
