data_V5I
# 
_chem_comp.id                                    V5I 
_chem_comp.name                                  "2-methyl-1-(2-methylphenyl)propan-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-29 
_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                        163.259 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V5I 
_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        7FLW 
_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 
V5I C7  C1  C 0 1 N N N 9.186  1.919  -5.680 -0.976 0.056  1.053  C7  V5I 1  
V5I C8  C2  C 0 1 N N N 8.594  3.279  -5.511 -1.951 0.175  -0.119 C8  V5I 2  
V5I C9  C3  C 0 1 N N N 7.644  3.382  -4.373 -3.388 0.161  0.408  C9  V5I 3  
V5I C1  C4  C 0 1 Y N N 8.070  0.484  -7.381 1.129  -0.970 0.168  C1  V5I 4  
V5I C5  C5  C 0 1 Y N N 7.459  0.228  -5.118 1.044  1.406  0.453  C5  V5I 5  
V5I C6  C6  C 0 1 Y N N 8.207  0.885  -6.086 0.438  0.167  0.544  C6  V5I 6  
V5I C4  C7  C 0 1 Y N N 6.643  -0.805 -5.456 2.341  1.508  -0.014 C4  V5I 7  
V5I C3  C8  C 0 1 Y N N 6.549  -1.216 -6.763 3.032  0.372  -0.390 C3  V5I 8  
V5I C2  C9  C 0 1 Y N N 7.256  -0.542 -7.696 2.425  -0.867 -0.299 C2  V5I 9  
V5I N   N1  N 0 1 N N N 9.701  4.257  -5.135 -1.705 1.435  -0.835 N   V5I 10 
V5I C10 C10 C 0 1 N N N 8.010  3.735  -6.811 -1.747 -1.002 -1.075 C10 V5I 11 
V5I C   C11 C 0 1 N N N 8.768  1.052  -8.470 0.470  -2.321 0.273  C   V5I 12 
V5I H1  H1  H 0 1 N N N 9.634  1.615  -4.723 -1.169 0.855  1.769  H1  V5I 13 
V5I H2  H2  H 0 1 N N N 9.970  1.976  -6.450 -1.112 -0.909 1.542  H2  V5I 14 
V5I H3  H3  H 0 1 N N N 8.134  3.033  -3.452 -3.533 1.000  1.088  H3  V5I 15 
V5I H4  H4  H 0 1 N N N 7.334  4.430  -4.248 -4.082 0.246  -0.428 H4  V5I 16 
V5I H5  H5  H 0 1 N N N 6.760  2.760  -4.576 -3.570 -0.773 0.939  H5  V5I 17 
V5I H6  H6  H 0 1 N N N 7.526  0.541  -4.087 0.504  2.294  0.747  H6  V5I 18 
V5I H7  H7  H 0 1 N N N 6.065  -1.305 -4.693 2.815  2.477  -0.086 H7  V5I 19 
V5I H8  H8  H 0 1 N N N 5.927  -2.055 -7.037 4.045  0.452  -0.756 H8  V5I 20 
V5I H9  H9  H 0 1 N N N 7.165  -0.836 -8.731 2.965  -1.755 -0.593 H9  V5I 21 
V5I H10 H10 H 0 1 N N N 10.112 3.978  -4.267 -1.717 2.219  -0.201 H10 V5I 22 
V5I H11 H11 H 0 1 N N N 10.400 4.259  -5.850 -0.836 1.396  -1.345 H11 V5I 23 
V5I H13 H13 H 0 1 N N N 7.574  4.737  -6.686 -1.930 -1.936 -0.544 H13 V5I 24 
V5I H14 H14 H 0 1 N N N 8.800  3.772  -7.575 -2.442 -0.917 -1.910 H14 V5I 25 
V5I H15 H15 H 0 1 N N N 7.226  3.031  -7.128 -0.724 -0.992 -1.450 H15 V5I 26 
V5I H16 H16 H 0 1 N N N 8.175  1.874  -8.897 -0.088 -2.525 -0.641 H16 V5I 27 
V5I H17 H17 H 0 1 N N N 9.736  1.441  -8.122 1.232  -3.087 0.411  H17 V5I 28 
V5I H18 H18 H 0 1 N N N 8.936  0.283  -9.239 -0.211 -2.328 1.124  H18 V5I 29 
# 
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 
V5I C   C1  SING N N 1  
V5I C2  C1  DOUB Y N 2  
V5I C2  C3  SING Y N 3  
V5I C1  C6  SING Y N 4  
V5I C10 C8  SING N N 5  
V5I C3  C4  DOUB Y N 6  
V5I C6  C7  SING N N 7  
V5I C6  C5  DOUB Y N 8  
V5I C7  C8  SING N N 9  
V5I C8  N   SING N N 10 
V5I C8  C9  SING N N 11 
V5I C4  C5  SING Y N 12 
V5I C7  H1  SING N N 13 
V5I C7  H2  SING N N 14 
V5I C9  H3  SING N N 15 
V5I C9  H4  SING N N 16 
V5I C9  H5  SING N N 17 
V5I C5  H6  SING N N 18 
V5I C4  H7  SING N N 19 
V5I C3  H8  SING N N 20 
V5I C2  H9  SING N N 21 
V5I N   H10 SING N N 22 
V5I N   H11 SING N N 23 
V5I C10 H13 SING N N 24 
V5I C10 H14 SING N N 25 
V5I C10 H15 SING N N 26 
V5I C   H16 SING N N 27 
V5I C   H17 SING N N 28 
V5I C   H18 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 
V5I SMILES           ACDLabs              12.01 "NC(C)(C)Cc1ccccc1C"                                                
V5I InChI            InChI                1.06  "InChI=1S/C11H17N/c1-9-6-4-5-7-10(9)8-11(2,3)12/h4-7H,8,12H2,1-3H3" 
V5I InChIKey         InChI                1.06  HIPCYWMUINHLFM-UHFFFAOYSA-N                                         
V5I SMILES_CANONICAL CACTVS               3.385 "Cc1ccccc1CC(C)(C)N"                                                
V5I SMILES           CACTVS               3.385 "Cc1ccccc1CC(C)(C)N"                                                
V5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CC(C)(C)N"                                                
V5I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccccc1CC(C)(C)N"                                                
# 
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 
V5I "SYSTEMATIC NAME" ACDLabs              12.01 "2-methyl-1-(2-methylphenyl)propan-2-amine" 
V5I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-1-(2-methylphenyl)propan-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V5I "Create component" 2022-08-29 RCSB 
V5I "Initial release"  2022-11-02 RCSB 
# 
