data_2AC
# 
_chem_comp.id                                    2AC 
_chem_comp.name                                  2-AMINO-P-CRESOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-03-19 
_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                        123.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2AC 
_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        1L4M 
_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 
2AC N   N   N 0 1 N N N 56.639 41.948 14.299 -1.801 0.010  -1.627 N   2AC 1  
2AC O   O   O 0 1 N N N 57.609 41.171 11.737 0.858  0.028  -2.423 O   2AC 2  
2AC C1  C1  C 0 1 Y N N 57.839 42.561 13.766 -0.770 0.008  -0.681 C1  2AC 3  
2AC C2  C2  C 0 1 Y N N 58.331 42.168 12.475 0.559  0.018  -1.097 C2  2AC 4  
2AC C3  C3  C 0 1 Y N N 59.466 42.723 11.934 1.575  0.016  -0.156 C3  2AC 5  
2AC C4  C4  C 0 1 Y N N 60.171 43.691 12.640 1.270  0.006  1.192  C4  2AC 6  
2AC C5  C5  C 0 1 Y N N 59.642 44.098 14.001 -0.049 -0.002 1.605  C5  2AC 7  
2AC C6  C6  C 0 1 Y N N 58.491 43.505 14.499 -1.069 -0.007 0.673  C6  2AC 8  
2AC C8  C8  C 0 1 N N N 60.394 45.146 14.778 -0.375 -0.013 3.077  C8  2AC 9  
2AC HN1 1HN H 0 1 N N N 56.764 40.936 14.295 -1.590 0.017  -2.574 HN1 2AC 10 
2AC HN2 2HN H 0 1 N N N 56.290 42.227 15.216 -2.726 0.003  -1.336 HN2 2AC 11 
2AC HO  HO  H 0 1 N N N 57.934 40.911 10.883 0.924  -0.895 -2.702 HO  2AC 12 
2AC H3  H3  H 0 1 N N N 59.809 42.393 10.939 2.607  0.024  -0.475 H3  2AC 13 
2AC H4  H4  H 0 1 N N N 61.075 44.102 12.160 2.063  0.005  1.924  H4  2AC 14 
2AC H6  H6  H 0 1 N N N 58.090 43.787 15.487 -2.099 -0.014 0.998  H6  2AC 15 
2AC H81 1H8 H 0 1 N N N 60.505 46.057 14.145 -0.459 1.011  3.438  H81 2AC 16 
2AC H82 2H8 H 0 1 N N N 60.005 45.445 15.779 -1.320 -0.533 3.235  H82 2AC 17 
2AC H83 3H8 H 0 1 N N N 61.457 44.827 14.883 0.416  -0.527 3.621  H83 2AC 18 
# 
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 
2AC N  C1  SING N N 1  
2AC N  HN1 SING N N 2  
2AC N  HN2 SING N N 3  
2AC O  C2  SING N N 4  
2AC O  HO  SING N N 5  
2AC C1 C2  DOUB Y N 6  
2AC C1 C6  SING Y N 7  
2AC C2 C3  SING Y N 8  
2AC C3 C4  DOUB Y N 9  
2AC C3 H3  SING N N 10 
2AC C4 C5  SING Y N 11 
2AC C4 H4  SING N N 12 
2AC C5 C6  DOUB Y N 13 
2AC C5 C8  SING N N 14 
2AC C6 H6  SING N N 15 
2AC C8 H81 SING N N 16 
2AC C8 H82 SING N N 17 
2AC C8 H83 SING N N 18 
# 
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 
2AC SMILES           ACDLabs              10.04 Oc1ccc(cc1N)C                                       
2AC InChI            InChI                1.02b InChI=1/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3 
2AC InChIKey         InChI                1.02b ZMXYNJXDULEQCK-UHFFFAOYAA                           
2AC SMILES_CANONICAL CACTVS               3.341 Cc1ccc(O)c(N)c1                                     
2AC SMILES           CACTVS               3.341 Cc1ccc(O)c(N)c1                                     
2AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)N)O                                     
2AC SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(c(c1)N)O                                     
# 
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 
2AC "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-4-methylphenol  
2AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-4-methyl-phenol 
# 
