data_I4B
# 
_chem_comp.id                                    I4B 
_chem_comp.name                                  ISOBUTYLBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14" 
_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                    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                        134.218 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I4B 
_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        184L 
_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 
I4B C1     C1     C 0 1 Y N N 27.357 6.772  3.388  -0.257 -0.427 -0.280 C1     I4B 1  
I4B C2     C2     C 0 1 Y N N 27.321 7.293  4.658  0.988  -0.594 -0.855 C2     I4B 2  
I4B C3     C3     C 0 1 Y N N 26.568 6.650  5.670  1.197  -0.227 -2.171 C3     I4B 3  
I4B C4     C4     C 0 1 Y N N 25.831 5.526  5.359  0.160  0.306  -2.913 C4     I4B 4  
I4B C5     C5     C 0 1 Y N N 25.887 4.987  4.077  -1.086 0.473  -2.338 C5     I4B 5  
I4B C6     C6     C 0 1 Y N N 26.664 5.607  3.088  -1.296 0.102  -1.023 C6     I4B 6  
I4B "C1'"  "C1'"  C 0 1 N N N 28.135 7.495  2.335  -0.485 -0.827 1.154  "C1'"  I4B 7  
I4B "C2'"  "C2'"  C 0 1 N N N 27.165 8.338  1.533  -0.186 0.361  2.069  "C2'"  I4B 8  
I4B "C3'"  "C3'"  C 0 1 N N N 27.868 8.799  0.291  -0.417 -0.044 3.525  "C3'"  I4B 9  
I4B "C4'"  "C4'"  C 0 1 N N N 26.664 9.508  2.339  1.270  0.792  1.885  "C4'"  I4B 10 
I4B H2     H2     H 0 1 N N N 27.889 8.215  4.862  1.798  -1.012 -0.276 H2     I4B 11 
I4B H3     H3     H 0 1 N N N 26.555 7.026  6.706  2.170  -0.358 -2.620 H3     I4B 12 
I4B H4     H4     H 0 1 N N N 25.198 5.059  6.133  0.323  0.594  -3.941 H4     I4B 13 
I4B H5     H5     H 0 1 N N N 25.317 4.071  3.845  -1.896 0.891  -2.917 H5     I4B 14 
I4B H6     H6     H 0 1 N N N 26.730 5.178  2.073  -2.269 0.232  -0.574 H6     I4B 15 
I4B "H1'1" "1H1'" H 0 0 N N N 28.979 8.090  2.754  0.173  -1.657 1.409  "H1'1" I4B 16 
I4B "H1'2" "2H1'" H 0 0 N N N 28.739 6.808  1.697  -1.523 -1.134 1.285  "H1'2" I4B 17 
I4B "H2'"  "H2'"  H 0 1 N N N 26.270 7.730  1.260  -0.845 1.191  1.814  "H2'"  I4B 18 
I4B "H3'1" "1H3'" H 0 0 N N N 27.154 9.419  -0.299 -0.204 0.802  4.177  "H3'1" I4B 19 
I4B "H3'2" "2H3'" H 0 0 N N N 28.823 9.330  0.508  -1.455 -0.352 3.656  "H3'2" I4B 20 
I4B "H3'3" "3H3'" H 0 0 N N N 28.297 7.956  -0.299 0.241  -0.874 3.780  "H3'3" I4B 21 
I4B "H4'1" "1H4'" H 0 0 N N N 25.950 10.128 1.748  1.929  -0.036 2.139  "H4'1" I4B 22 
I4B "H4'2" "2H4'" H 0 0 N N N 26.217 9.178  3.306  1.434  1.082  0.847  "H4'2" I4B 23 
I4B "H4'3" "3H4'" H 0 0 N N N 27.505 10.120 2.739  1.483  1.640  2.536  "H4'3" I4B 24 
# 
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 
I4B C1    C2     DOUB Y N 1  
I4B C1    C6     SING Y N 2  
I4B C1    "C1'"  SING N N 3  
I4B C2    C3     SING Y N 4  
I4B C2    H2     SING N N 5  
I4B C3    C4     DOUB Y N 6  
I4B C3    H3     SING N N 7  
I4B C4    C5     SING Y N 8  
I4B C4    H4     SING N N 9  
I4B C5    C6     DOUB Y N 10 
I4B C5    H5     SING N N 11 
I4B C6    H6     SING N N 12 
I4B "C1'" "C2'"  SING N N 13 
I4B "C1'" "H1'1" SING N N 14 
I4B "C1'" "H1'2" SING N N 15 
I4B "C2'" "C3'"  SING N N 16 
I4B "C2'" "C4'"  SING N N 17 
I4B "C2'" "H2'"  SING N N 18 
I4B "C3'" "H3'1" SING N N 19 
I4B "C3'" "H3'2" SING N N 20 
I4B "C3'" "H3'3" SING N N 21 
I4B "C4'" "H4'1" SING N N 22 
I4B "C4'" "H4'2" SING N N 23 
I4B "C4'" "H4'3" SING N N 24 
# 
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 
I4B SMILES           ACDLabs              10.04 c1ccccc1CC(C)C                                            
I4B InChI            InChI                1.02b InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 
I4B InChIKey         InChI                1.02b KXUHSQYYJYAXGZ-UHFFFAOYAC                                 
I4B SMILES_CANONICAL CACTVS               3.341 CC(C)Cc1ccccc1                                            
I4B SMILES           CACTVS               3.341 CC(C)Cc1ccccc1                                            
I4B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccccc1                                            
I4B SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)Cc1ccccc1                                            
# 
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 
I4B "SYSTEMATIC NAME" ACDLabs              10.04 (2-methylpropyl)benzene 
I4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-methylpropylbenzene   
# 
