data_51S
# 
_chem_comp.id                                    51S 
_chem_comp.name                                  2,4-dimethylaniline 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-13 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                        121.180 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     51S 
_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        5CIB 
_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 
51S CG  C1  C 0 1 Y N N -24.624 26.801 -2.597 -1.590 -0.063 -0.002 CG  51S 1  
51S CD1 C2  C 0 1 Y N N -24.382 25.541 -3.112 -1.192 1.261  -0.001 CD1 51S 2  
51S CE1 C3  C 0 1 Y N N -24.441 24.425 -2.296 0.152  1.580  0.000  CE1 51S 3  
51S CD2 C4  C 0 1 Y N N -24.925 26.952 -1.252 -0.645 -1.073 -0.002 CD2 51S 4  
51S CE2 C5  C 0 1 Y N N -24.982 25.834 -0.433 0.700  -0.761 -0.000 CE2 51S 5  
51S CZ  C6  C 0 1 Y N N -24.741 24.573 -0.954 1.104  0.568  0.000  CZ  51S 6  
51S CM  C7  C 0 1 N N N -25.307 25.990 1.035  1.729  -1.862 0.001  CM  51S 7  
51S CN  C8  C 0 1 N N N -24.548 28.000 -3.516 -3.058 -0.407 0.002  CN  51S 8  
51S NH2 N1  N 0 1 N N N -24.801 23.431 -0.114 2.463  0.887  0.001  NH2 51S 9  
51S H1  H1  H 0 1 N N N -24.145 25.427 -4.159 -1.933 2.047  -0.001 H1  51S 10 
51S H2  H2  H 0 1 N N N -24.254 23.443 -2.705 0.462  2.614  0.000  H2  51S 11 
51S H3  H3  H 0 1 N N N -25.114 27.934 -0.845 -0.959 -2.106 -0.003 H3  51S 12 
51S H4  H4  H 0 1 N N N -26.395 25.923 1.179  1.979  -2.127 -1.027 H4  51S 13 
51S H5  H5  H 0 1 N N N -24.812 25.191 1.607  2.627  -1.520 0.516  H5  51S 14 
51S H6  H6  H 0 1 N N N -24.950 26.969 1.387  1.327  -2.735 0.513  H6  51S 15 
51S H7  H7  H 0 1 N N N -25.538 28.189 -3.956 -3.409 -0.488 1.031  H7  51S 16 
51S H8  H8  H 0 1 N N N -24.228 28.882 -2.942 -3.616 0.375  -0.512 H8  51S 17 
51S H9  H9  H 0 1 N N N -23.822 27.801 -4.318 -3.210 -1.358 -0.508 H9  51S 18 
51S H10 H10 H 0 1 N N N -25.028 23.714 0.818  2.744  1.816  0.001  H10 51S 19 
51S H11 H11 H 0 1 N N N -25.503 22.805 -0.453 3.127  0.180  0.001  H11 51S 20 
# 
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 
51S CN  CG  SING N N 1  
51S CD1 CG  DOUB Y N 2  
51S CD1 CE1 SING Y N 3  
51S CG  CD2 SING Y N 4  
51S CE1 CZ  DOUB Y N 5  
51S CD2 CE2 DOUB Y N 6  
51S CZ  CE2 SING Y N 7  
51S CZ  NH2 SING N N 8  
51S CE2 CM  SING N N 9  
51S CD1 H1  SING N N 10 
51S CE1 H2  SING N N 11 
51S CD2 H3  SING N N 12 
51S CM  H4  SING N N 13 
51S CM  H5  SING N N 14 
51S CM  H6  SING N N 15 
51S CN  H7  SING N N 16 
51S CN  H8  SING N N 17 
51S CN  H9  SING N N 18 
51S NH2 H10 SING N N 19 
51S NH2 H11 SING N N 20 
# 
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 
51S SMILES           ACDLabs              12.01 "c1(cc(C)c(cc1)N)C"                                    
51S InChI            InChI                1.03  "InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" 
51S InChIKey         InChI                1.03  CZZZABOKJQXEBO-UHFFFAOYSA-N                            
51S SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(N)c(C)c1"                                      
51S SMILES           CACTVS               3.385 "Cc1ccc(N)c(C)c1"                                      
51S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)C)N"                                      
51S SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c(c1)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 
51S "SYSTEMATIC NAME" ACDLabs              12.01 2,4-dimethylaniline 
51S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2,4-dimethylaniline 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
51S "Create component" 2015-07-13 RCSB 
51S "Initial release"  2016-08-03 RCSB 
# 
