data_ZZT
# 
_chem_comp.id                                    ZZT 
_chem_comp.name                                  2-METHOXY-5-METHYLANILINE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-11-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        137.179 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZZT 
_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        2WZ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZZT N1   N1   N 0 1 N N N 7.029  3.661  -7.225 -0.664 2.357  -0.002 N1   ZZT 1  
ZZT C2   C2   C 0 1 Y N N 7.836  2.721  -6.702 -0.071 1.089  -0.002 C2   ZZT 2  
ZZT C3   C3   C 0 1 Y N N 7.480  1.373  -6.830 1.311  0.967  0.001  C3   ZZT 3  
ZZT C4   C4   C 0 1 Y N N 8.309  0.369  -6.292 1.894  -0.286 0.001  C4   ZZT 4  
ZZT C5   C5   C 0 1 N N N 7.951  -1.093 -6.412 3.395  -0.416 0.004  C5   ZZT 5  
ZZT C6   C6   C 0 1 Y N N 9.499  0.702  -5.633 1.103  -1.420 -0.003 C6   ZZT 6  
ZZT C7   C7   C 0 1 Y N N 9.854  2.048  -5.512 -0.275 -1.307 -0.007 C7   ZZT 7  
ZZT C8   C8   C 0 1 Y N N 9.037  3.063  -6.037 -0.867 -0.055 -0.000 C8   ZZT 8  
ZZT O9   O9   O 0 1 N N N 9.430  4.332  -5.895 -2.223 0.058  0.002  O9   ZZT 9  
ZZT C10  C10  C 0 1 N N N 9.046  5.157  -4.768 -2.975 -1.157 0.004  C10  ZZT 10 
ZZT H11N H11N H 0 0 N N N 6.829  4.353  -6.531 -0.109 3.152  0.001  H11N ZZT 11 
ZZT H12N H12N H 0 0 N N N 7.482  4.093  -8.005 -1.631 2.440  -0.008 H12N ZZT 12 
ZZT H3   H3   H 0 1 N N N 6.568  1.102  -7.342 1.931  1.852  0.004  H3   ZZT 13 
ZZT H51C H51C H 0 0 N N N 7.864  -1.364 -7.475 3.754  -0.450 1.033  H51C ZZT 14 
ZZT H52C H52C H 0 0 N N N 8.737  -1.703 -5.942 3.682  -1.334 -0.510 H52C ZZT 15 
ZZT H53C H53C H 0 0 N N N 6.991  -1.278 -5.907 3.836  0.440  -0.507 H53C ZZT 16 
ZZT H6   H6   H 0 1 N N N 10.133 -0.071 -5.224 1.563  -2.397 -0.004 H6   ZZT 17 
ZZT H7   H7   H 0 1 N N N 10.771 2.312  -5.007 -0.890 -2.195 -0.009 H7   ZZT 18 
ZZT H101 H101 H 0 0 N N N 8.949  4.529  -3.870 -4.040 -0.924 0.006  H101 ZZT 19 
ZZT H102 H102 H 0 0 N N N 9.815  5.925  -4.597 -2.731 -1.736 -0.886 H102 ZZT 20 
ZZT H103 H103 H 0 0 N N N 8.083  5.643  -4.981 -2.728 -1.736 0.894  H103 ZZT 21 
# 
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 
ZZT N1  C2   SING N N 1  
ZZT C2  C3   SING Y N 2  
ZZT C2  C8   DOUB Y N 3  
ZZT C3  C4   DOUB Y N 4  
ZZT C4  C5   SING N N 5  
ZZT C4  C6   SING Y N 6  
ZZT C6  C7   DOUB Y N 7  
ZZT C7  C8   SING Y N 8  
ZZT C8  O9   SING N N 9  
ZZT O9  C10  SING N N 10 
ZZT N1  H11N SING N N 11 
ZZT N1  H12N SING N N 12 
ZZT C3  H3   SING N N 13 
ZZT C5  H51C SING N N 14 
ZZT C5  H52C SING N N 15 
ZZT C5  H53C SING N N 16 
ZZT C6  H6   SING N N 17 
ZZT C7  H7   SING N N 18 
ZZT C10 H101 SING N N 19 
ZZT C10 H102 SING N N 20 
ZZT C10 H103 SING N N 21 
# 
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 
ZZT SMILES           ACDLabs              10.04 "O(c1ccc(cc1N)C)C"                                         
ZZT SMILES_CANONICAL CACTVS               3.352 "COc1ccc(C)cc1N"                                           
ZZT SMILES           CACTVS               3.352 "COc1ccc(C)cc1N"                                           
ZZT SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "Cc1ccc(c(c1)N)OC"                                         
ZZT SMILES           "OpenEye OEToolkits" 1.6.1 "Cc1ccc(c(c1)N)OC"                                         
ZZT InChI            InChI                1.03  "InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3" 
ZZT InChIKey         InChI                1.03  WXWCDTXEKCVRRO-UHFFFAOYSA-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 
ZZT "SYSTEMATIC NAME" ACDLabs              10.04 2-methoxy-5-methylaniline  
ZZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-methoxy-5-methyl-aniline 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZZT "Create component"     2009-11-20 EBI  
ZZT "Modify aromatic_flag" 2011-06-04 RCSB 
ZZT "Modify descriptor"    2011-06-04 RCSB 
# 
