data_XYD
# 
_chem_comp.id                                    XYD 
_chem_comp.name                                  2,5-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                         2,5-XYLIDINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-07 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                     XYD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1KYA 
_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 
XYD C1  C1  C 0 1 Y N N 30.419 38.829 124.380 -0.759 0.000  -0.697 C1  XYD 1  
XYD C2  C2  C 0 1 Y N N 31.888 39.318 124.148 0.566  0.000  -1.111 C2  XYD 2  
XYD C3  C3  C 0 1 Y N N 32.909 39.060 125.306 1.580  -0.000 -0.173 C3  XYD 3  
XYD C4  C4  C 0 1 Y N N 32.506 38.368 126.613 1.277  -0.000 1.175  C4  XYD 4  
XYD C5  C5  C 0 1 Y N N 31.042 37.928 126.797 -0.041 0.000  1.590  C5  XYD 5  
XYD C6  C6  C 0 1 Y N N 29.988 38.132 125.687 -1.060 -0.004 0.659  C6  XYD 6  
XYD N   N   N 0 1 N N N 29.447 38.990 123.462 -1.788 0.001  -1.642 N   XYD 7  
XYD C8  C8  C 0 1 N N N 30.680 37.263 128.118 -0.366 0.001  3.062  C8  XYD 8  
XYD C9  C9  C 0 1 N N N 32.347 40.033 122.870 0.897  -0.000 -2.581 C9  XYD 9  
XYD H3  H3  H 0 1 N N N 33.958 39.380 125.196 2.611  -0.000 -0.495 H3  XYD 10 
XYD H4  H4  H 0 1 N N N 33.253 38.190 127.404 2.073  -0.000 1.906  H4  XYD 11 
XYD H6  H6  H 0 1 N N N 28.949 37.787 125.824 -2.090 -0.004 0.984  H6  XYD 12 
XYD H1N H1N H 0 1 N N N 28.489 38.671 123.613 -2.713 0.001  -1.351 H1N XYD 13 
XYD H2N H2N H 0 1 N N N 29.775 38.574 122.590 -1.576 0.001  -2.588 H2N XYD 14 
XYD H81 1H8 H 0 1 N N N 29.619 36.944 128.251 -0.444 1.029  3.416  H81 XYD 15 
XYD H82 2H8 H 0 1 N N N 31.354 36.392 128.293 -1.314 -0.511 3.225  H82 XYD 16 
XYD H83 3H8 H 0 1 N N N 30.977 37.927 128.962 0.423  -0.512 3.609  H83 XYD 17 
XYD H91 1H9 H 0 1 N N N 33.393 40.381 122.704 0.976  -1.028 -2.935 H91 XYD 18 
XYD H92 2H9 H 0 1 N N N 32.075 39.379 122.008 0.109  0.514  -3.131 H92 XYD 19 
XYD H93 3H9 H 0 1 N N N 31.677 40.912 122.724 1.845  0.512  -2.740 H93 XYD 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 
XYD C1 C2  DOUB Y N 1  
XYD C1 C6  SING Y N 2  
XYD C1 N   SING N N 3  
XYD C2 C3  SING Y N 4  
XYD C2 C9  SING N N 5  
XYD C3 C4  DOUB Y N 6  
XYD C3 H3  SING N N 7  
XYD C4 C5  SING Y N 8  
XYD C4 H4  SING N N 9  
XYD C5 C6  DOUB Y N 10 
XYD C5 C8  SING N N 11 
XYD C6 H6  SING N N 12 
XYD N  H1N SING N N 13 
XYD N  H2N SING N N 14 
XYD C8 H81 SING N N 15 
XYD C8 H82 SING N N 16 
XYD C8 H83 SING N N 17 
XYD C9 H91 SING N N 18 
XYD C9 H92 SING N N 19 
XYD C9 H93 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 
XYD SMILES           ACDLabs              10.04 Nc1cc(ccc1C)C                                       
XYD InChI            InChI                1.02b InChI=1/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3 
XYD InChIKey         InChI                1.02b VOWZNBNDMFLQGM-UHFFFAOYAX                           
XYD SMILES_CANONICAL CACTVS               3.341 Cc1ccc(C)c(N)c1                                     
XYD SMILES           CACTVS               3.341 Cc1ccc(C)c(N)c1                                     
XYD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)N)C                                     
XYD SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)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 
XYD "SYSTEMATIC NAME" ACDLabs              10.04 2,5-dimethylaniline 
XYD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,5-dimethylaniline 
# 
