data_UV9
# 
_chem_comp.id                                    UV9 
_chem_comp.name                                  1-amino-4,4-dimethylcyclohexane-1-carboxamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H18 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-26 
_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                        170.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UV9 
_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        5ST0 
_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 
UV9 N1  N1  N 0 1 N N N 29.606 -11.630 -12.469 -0.923 -1.548 0.808  N1  UV9 1  
UV9 C7  C1  C 0 1 N N N 31.633 -12.360 -11.316 -2.245 0.291  -0.071 C7  UV9 2  
UV9 C8  C2  C 0 1 N N N 31.029 -15.417 -14.718 2.130  1.432  -0.751 C8  UV9 3  
UV9 C1  C3  C 0 1 N N N 29.884 -14.406 -14.779 2.055  0.064  -0.070 C1  UV9 4  
UV9 C5  C4  C 0 1 N N N 30.058 -14.080 -12.288 -0.076 0.738  1.046  C5  UV9 5  
UV9 C6  C5  C 0 1 N N N 29.140 -14.452 -13.447 1.339  0.203  1.275  C6  UV9 6  
UV9 C4  C6  C 0 1 N N N 30.701 -12.710 -12.499 -0.851 -0.235 0.154  C4  UV9 7  
UV9 C3  C7  C 0 1 N N N 31.420 -12.637 -13.849 -0.134 -0.374 -1.191 C3  UV9 8  
UV9 C2  C8  C 0 1 N N N 30.487 -13.019 -14.995 1.281  -0.908 -0.962 C2  UV9 9  
UV9 O   O1  O 0 1 N N N 31.804 -11.185 -11.030 -2.466 1.480  0.016  O   UV9 10 
UV9 N   N2  N 0 1 N N N 32.220 -13.361 -10.627 -3.246 -0.560 -0.370 N   UV9 11 
UV9 C   C9  C 0 1 N N N 28.963 -14.802 -15.926 3.470  -0.470 0.159  C   UV9 12 
UV9 H1  H1  H 0 1 N N N 29.127 -11.665 -11.592 -1.430 -2.209 0.239  H1  UV9 13 
UV9 H2  H2  H 0 1 N N N 30.024 -10.729 -12.585 -0.001 -1.894 1.029  H2  UV9 14 
UV9 H4  H4  H 0 1 N N N 31.710 -15.152 -13.895 2.682  2.125  -0.116 H4  UV9 15 
UV9 H5  H5  H 0 1 N N N 30.620 -16.424 -14.546 2.640  1.333  -1.709 H5  UV9 16 
UV9 H6  H6  H 0 1 N N N 31.581 -15.403 -15.669 1.122  1.813  -0.914 H6  UV9 17 
UV9 H7  H7  H 0 1 N N N 29.470 -14.059 -11.359 -0.587 0.836  2.004  H7  UV9 18 
UV9 H8  H8  H 0 1 N N N 30.851 -14.838 -12.203 -0.023 1.712  0.561  H8  UV9 19 
UV9 H9  H9  H 0 1 N N N 28.300 -13.743 -13.481 1.285  -0.771 1.760  H9  UV9 20 
UV9 H10 H10 H 0 1 N N N 28.754 -15.470 -13.287 1.890  0.896  1.911  H10 UV9 21 
UV9 H11 H11 H 0 1 N N N 32.275 -13.329 -13.837 -0.686 -1.067 -1.826 H11 UV9 22 
UV9 H12 H12 H 0 1 N N N 31.781 -11.610 -14.008 -0.081 0.600  -1.676 H12 UV9 23 
UV9 H13 H13 H 0 1 N N N 31.056 -13.018 -15.936 1.791  -1.007 -1.920 H13 UV9 24 
UV9 H14 H14 H 0 1 N N N 29.674 -12.280 -15.057 1.227  -1.883 -0.477 H14 UV9 25 
UV9 H15 H15 H 0 1 N N N 32.818 -13.152 -9.853  -4.143 -0.221 -0.515 H15 UV9 26 
UV9 H16 H16 H 0 1 N N N 32.057 -14.312 -10.890 -3.069 -1.511 -0.440 H16 UV9 27 
UV9 H17 H17 H 0 1 N N N 28.549 -15.803 -15.736 4.022  0.223  0.794  H17 UV9 28 
UV9 H18 H18 H 0 1 N N N 28.142 -14.075 -16.004 3.417  -1.444 0.644  H18 UV9 29 
UV9 H19 H19 H 0 1 N N N 29.533 -14.814 -16.867 3.981  -0.569 -0.799 H19 UV9 30 
# 
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 
UV9 C  C1  SING N N 1  
UV9 C2 C1  SING N N 2  
UV9 C2 C3  SING N N 3  
UV9 C1 C8  SING N N 4  
UV9 C1 C6  SING N N 5  
UV9 C3 C4  SING N N 6  
UV9 C6 C5  SING N N 7  
UV9 C4 N1  SING N N 8  
UV9 C4 C5  SING N N 9  
UV9 C4 C7  SING N N 10 
UV9 C7 O   DOUB N N 11 
UV9 C7 N   SING N N 12 
UV9 N1 H1  SING N N 13 
UV9 N1 H2  SING N N 14 
UV9 C8 H4  SING N N 15 
UV9 C8 H5  SING N N 16 
UV9 C8 H6  SING N N 17 
UV9 C5 H7  SING N N 18 
UV9 C5 H8  SING N N 19 
UV9 C6 H9  SING N N 20 
UV9 C6 H10 SING N N 21 
UV9 C3 H11 SING N N 22 
UV9 C3 H12 SING N N 23 
UV9 C2 H13 SING N N 24 
UV9 C2 H14 SING N N 25 
UV9 N  H15 SING N N 26 
UV9 N  H16 SING N N 27 
UV9 C  H17 SING N N 28 
UV9 C  H18 SING N N 29 
UV9 C  H19 SING N N 30 
# 
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 
UV9 SMILES           ACDLabs              12.01 "O=C(N)C1(N)CCC(C)(C)CC1"                                                    
UV9 InChI            InChI                1.06  "InChI=1S/C9H18N2O/c1-8(2)3-5-9(11,6-4-8)7(10)12/h3-6,11H2,1-2H3,(H2,10,12)" 
UV9 InChIKey         InChI                1.06  SCEKEGZXSWOPCH-UHFFFAOYSA-N                                                  
UV9 SMILES_CANONICAL CACTVS               3.385 "CC1(C)CCC(N)(CC1)C(N)=O"                                                    
UV9 SMILES           CACTVS               3.385 "CC1(C)CCC(N)(CC1)C(N)=O"                                                    
UV9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(CCC(CC1)(C(=O)N)N)C"                                                    
UV9 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(CCC(CC1)(C(=O)N)N)C"                                                    
# 
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 
UV9 "SYSTEMATIC NAME" ACDLabs              12.01 1-amino-4,4-dimethylcyclohexane-1-carboxamide   
UV9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 1-azanyl-4,4-dimethyl-cyclohexane-1-carboxamide 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UV9 "Create component" 2022-08-26 RCSB 
UV9 "Initial release"  2022-11-02 RCSB 
# 
