data_ISO
# 
_chem_comp.id                                    ISO 
_chem_comp.name                                  PARA-ISOPROPYLANILINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                       X 
_chem_comp.three_letter_code                     ISO 
_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        1ELC 
_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 
ISO C1     C1     C 0 1 Y N N 35.544 22.381 35.115 0.082  -0.000 -2.095 C1     ISO 1  
ISO N1     N1     N 0 1 N N N 36.546 22.481 36.005 0.244  -0.000 -3.482 N1     ISO 2  
ISO C2     C2     C 0 1 Y N N 35.229 21.147 34.542 -1.192 0.001  -1.542 C2     ISO 3  
ISO C3     C3     C 0 1 Y N N 34.376 21.089 33.453 -1.348 0.001  -0.170 C3     ISO 4  
ISO C4     C4     C 0 1 Y N N 33.809 22.258 32.915 -0.237 -0.000 0.653  C4     ISO 5  
ISO C5     C5     C 0 1 Y N N 34.107 23.502 33.497 1.032  0.003  0.106  C5     ISO 6  
ISO C6     C6     C 0 1 Y N N 34.969 23.558 34.592 1.196  -0.002 -1.264 C6     ISO 7  
ISO "C1'"  "C1'"  C 0 1 N N N 32.905 22.125 31.665 -0.412 0.000  2.150  "C1'"  ISO 8  
ISO "C2'"  "C2'"  C 0 1 N N N 33.741 21.437 30.571 0.243  -1.250 2.740  "C2'"  ISO 9  
ISO "C3'"  "C3'"  C 0 1 N N N 32.337 23.462 31.243 0.247  1.248  2.740  "C3'"  ISO 10 
ISO HN11   1HN1   H 0 0 N N N 36.776 23.382 36.423 1.134  -0.002 -3.867 HN11   ISO 11 
ISO HN12   2HN1   H 0 0 N N N 37.391 22.100 35.579 -0.534 0.001  -4.061 HN12   ISO 12 
ISO H2     H2     H 0 1 N Y N 35.655 20.215 34.950 -2.059 0.002  -2.185 H2     ISO 13 
ISO H3     H3     H 0 1 N N N 34.146 20.104 33.011 -2.338 0.003  0.259  H3     ISO 14 
ISO H5     H5     H 0 1 N N N 33.666 24.430 33.096 1.897  0.002  0.753  H5     ISO 15 
ISO H6     H6     H 0 1 N N N 35.196 24.537 35.046 2.188  -0.004 -1.690 H6     ISO 16 
ISO "H1'"  "H1'"  H 0 1 N N N 32.007 21.500 31.882 -1.474 0.001  2.392  "H1'"  ISO 17 
ISO "H2'1" "1H2'" H 0 0 N N N 33.090 21.341 29.670 0.117  -1.249 3.822  "H2'1" ISO 18 
ISO "H2'2" "2H2'" H 0 0 N N N 34.702 21.961 30.361 -0.226 -2.139 2.319  "H2'2" ISO 19 
ISO "H2'3" "3H2'" H 0 0 N N N 34.176 20.465 30.900 1.306  -1.252 2.498  "H2'3" ISO 20 
ISO "H3'1" "1H3'" H 0 0 N N N 31.686 23.366 30.342 1.310  1.246  2.498  "H3'1" ISO 21 
ISO "H3'2" "2H3'" H 0 0 N N N 31.798 23.959 32.083 -0.219 2.139  2.319  "H3'2" ISO 22 
ISO "H3'3" "3H3'" H 0 0 N N N 33.143 24.215 31.083 0.121  1.248  3.822  "H3'3" ISO 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 
ISO C1    N1     SING N N 1  
ISO C1    C2     DOUB Y N 2  
ISO C1    C6     SING Y N 3  
ISO N1    HN11   SING N N 4  
ISO N1    HN12   SING N N 5  
ISO C2    C3     SING Y N 6  
ISO C2    H2     SING N N 7  
ISO C3    C4     DOUB Y N 8  
ISO C3    H3     SING N N 9  
ISO C4    C5     SING Y N 10 
ISO C4    "C1'"  SING N N 11 
ISO C5    C6     DOUB Y N 12 
ISO C5    H5     SING N N 13 
ISO C6    H6     SING N N 14 
ISO "C1'" "C2'"  SING N N 15 
ISO "C1'" "C3'"  SING N N 16 
ISO "C1'" "H1'"  SING N N 17 
ISO "C2'" "H2'1" SING N N 18 
ISO "C2'" "H2'2" SING N N 19 
ISO "C2'" "H2'3" SING N N 20 
ISO "C3'" "H3'1" SING N N 21 
ISO "C3'" "H3'2" SING N N 22 
ISO "C3'" "H3'3" 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 
ISO SMILES           ACDLabs              10.04 "Nc1ccc(cc1)C(C)C"                                        
ISO InChI            InChI                1.02b "InChI=1/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3" 
ISO InChIKey         InChI                1.02b LRTFPLFDLJYEKT-UHFFFAOYAQ                                 
ISO SMILES_CANONICAL CACTVS               3.341 "CC(C)c1ccc(N)cc1"                                        
ISO SMILES           CACTVS               3.341 "CC(C)c1ccc(N)cc1"                                        
ISO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccc(cc1)N"                                        
ISO SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccc(cc1)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 
ISO "SYSTEMATIC NAME" ACDLabs              10.04 "4-(1-methylethyl)aniline" 
ISO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-propan-2-ylaniline       
# 
