data_8YU
# 
_chem_comp.id                                    8YU 
_chem_comp.name                                  "(2,6-dimethylphenyl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-11-09 
_chem_comp.pdbx_modified_date                    2018-07-06 
_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                        135.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8YU 
_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        5YOJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
8YU C2  C23 C 0 1 N N N 13.945 18.128 18.413 1.829  0.061  -0.484 C33 8YU 1  
8YU N1  N4  N 0 1 N N N 13.389 19.329 17.804 2.553  0.084  0.793  N5  8YU 2  
8YU C41 C34 C 0 1 N N N 15.112 19.362 20.775 0.480  -2.483 -0.247 C41 8YU 3  
8YU C4  C35 C 0 1 Y N N 13.889 18.512 20.904 -0.300 -1.201 -0.110 C35 8YU 4  
8YU C5  C36 C 0 1 Y N N 13.267 18.287 22.298 -1.660 -1.242 0.132  C36 8YU 5  
8YU C6  C37 C 0 1 Y N N 12.149 17.502 22.417 -2.376 -0.067 0.258  C37 8YU 6  
8YU C7  C38 C 0 1 Y N N 11.519 16.862 21.184 -1.732 1.151  0.142  C38 8YU 7  
8YU C8  C39 C 0 1 Y N N 12.084 17.066 19.945 -0.371 1.192  -0.100 C39 8YU 8  
8YU C81 C40 C 0 1 N N N 11.479 16.435 18.706 0.331  2.519  -0.228 C40 8YU 9  
8YU C3  C41 C 0 1 Y N N 13.333 17.934 19.810 0.346  0.016  -0.221 C34 8YU 10 
8YU H26 H26 H 0 1 N N N 13.710 17.256 17.785 2.069  0.959  -1.055 H26 8YU 11 
8YU H27 H27 H 0 1 N N N 15.036 18.233 18.502 2.124  -0.821 -1.053 H27 8YU 12 
8YU H35 H35 H 0 1 N N N 13.786 19.457 16.895 2.298  -0.705 1.368  H35 8YU 13 
8YU H40 H40 H 0 1 N N N 14.816 20.408 20.608 0.488  -2.793 -1.292 H40 8YU 14 
8YU H41 H41 H 0 1 N N N 15.706 19.292 21.698 1.504  -2.324 0.093  H41 8YU 15 
8YU H42 H42 H 0 1 N N N 15.714 19.011 19.924 0.013  -3.259 0.359  H42 8YU 16 
8YU H43 H43 H 0 1 N N N 13.708 18.743 23.172 -2.164 -2.194 0.223  H43 8YU 17 
8YU H44 H44 H 0 1 N N N 11.712 17.336 23.390 -3.439 -0.099 0.447  H44 8YU 18 
8YU H45 H45 H 0 1 N N N 10.634 16.251 21.282 -2.291 2.069  0.240  H45 8YU 19 
8YU H46 H46 H 0 1 N N N 11.929 15.445 18.541 0.681  2.841  0.753  H46 8YU 20 
8YU H47 H47 H 0 1 N N N 10.393 16.325 18.843 1.183  2.417  -0.901 H47 8YU 21 
8YU H48 H48 H 0 1 N N N 11.675 17.077 17.835 -0.361 3.260  -0.628 H48 8YU 22 
8YU H2  H2  H 0 1 N Y N 12.397 19.233 17.724 3.550  0.115  0.643  H2  8YU 23 
# 
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 
8YU N1  C2  SING N N 1  
8YU C2  C3  SING N N 2  
8YU C81 C8  SING N N 3  
8YU C3  C8  DOUB Y N 4  
8YU C3  C4  SING Y N 5  
8YU C8  C7  SING Y N 6  
8YU C41 C4  SING N N 7  
8YU C4  C5  DOUB Y N 8  
8YU C7  C6  DOUB Y N 9  
8YU C5  C6  SING Y N 10 
8YU C2  H26 SING N N 11 
8YU C2  H27 SING N N 12 
8YU N1  H35 SING N N 13 
8YU C41 H40 SING N N 14 
8YU C41 H41 SING N N 15 
8YU C41 H42 SING N N 16 
8YU C5  H43 SING N N 17 
8YU C6  H44 SING N N 18 
8YU C7  H45 SING N N 19 
8YU C81 H46 SING N N 20 
8YU C81 H47 SING N N 21 
8YU C81 H48 SING N N 22 
8YU N1  H2  SING N N 23 
# 
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 
8YU InChI            InChI                1.03  "InChI=1S/C9H13N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,6,10H2,1-2H3" 
8YU InChIKey         InChI                1.03  ZFDBHFFKSQCNML-UHFFFAOYSA-N                                  
8YU SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(C)c1CN"                                             
8YU SMILES           CACTVS               3.385 "Cc1cccc(C)c1CN"                                             
8YU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CN)C"                                             
8YU SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CN)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 
8YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2,6-dimethylphenyl)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 
8YU "Create component" 2017-11-09 PDBJ 
8YU "Initial release"  2018-07-11 RCSB 
# 
