data_N4B
# 
_chem_comp.id                                    N4B 
_chem_comp.name                                  N-BUTYLBENZENE 
_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                     N4B 
_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        186L 
_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 
N4B C1     C1     C 0 1 Y N N 27.533 7.061  3.952  0.001  0.450  -0.581 C1     N4B 1  
N4B C2     C2     C 0 1 Y N N 26.994 7.069  5.257  -1.196 0.212  -1.229 C2     N4B 2  
N4B C3     C3     C 0 1 Y N N 26.190 6.037  5.674  -1.197 -0.267 -2.525 C3     N4B 3  
N4B C4     C4     C 0 1 Y N N 25.897 5.000  4.801  -0.001 -0.509 -3.174 C4     N4B 4  
N4B C5     C5     C 0 1 Y N N 26.442 4.987  3.550  1.196  -0.271 -2.526 C5     N4B 5  
N4B C6     C6     C 0 1 Y N N 27.255 6.016  3.120  1.197  0.212  -1.231 C6     N4B 6  
N4B "C1'"  "C1'"  C 0 1 N N N 28.347 8.210  3.423  0.002  0.973  0.831  "C1'"  N4B 7  
N4B "C2'"  "C2'"  C 0 1 N N N 27.417 9.375  3.096  -0.000 -0.202 1.810  "C2'"  N4B 8  
N4B "C3'"  "C3'"  C 0 1 N N N 26.645 9.142  1.809  0.000  0.328  3.245  "C3'"  N4B 9  
N4B "C4'"  "C4'"  C 0 1 N N N 27.533 9.085  0.602  -0.001 -0.846 4.224  "C4'"  N4B 10 
N4B H2     H2     H 0 1 N N N 27.203 7.892  5.960  -2.131 0.402  -0.723 H2     N4B 11 
N4B H3     H3     H 0 1 N N N 25.783 6.041  6.699  -2.133 -0.453 -3.032 H3     N4B 12 
N4B H4     H4     H 0 1 N N N 25.225 4.179  5.104  -0.002 -0.885 -4.186 H4     N4B 13 
N4B H5     H5     H 0 1 N N N 26.223 4.137  2.880  2.131  -0.461 -3.032 H5     N4B 14 
N4B H6     H6     H 0 1 N N N 27.685 6.003  2.104  2.133  0.398  -0.725 H6     N4B 15 
N4B "H1'1" "1H1'" H 0 0 N N N 29.166 8.504  4.119  -0.886 1.583  0.994  "H1'1" N4B 16 
N4B "H1'2" "2H1'" H 0 0 N N N 28.979 7.915  2.552  0.893  1.579  0.994  "H1'2" N4B 17 
N4B "H2'1" "1H2'" H 0 0 N N N 26.729 9.595  3.946  0.888  -0.812 1.648  "H2'1" N4B 18 
N4B "H2'2" "2H2'" H 0 0 N N N 27.973 10.340 3.065  -0.891 -0.808 1.648  "H2'2" N4B 19 
N4B "H3'1" "1H3'" H 0 0 N N N 26.011 8.227  1.882  -0.887 0.939  3.408  "H3'1" N4B 20 
N4B "H3'2" "2H3'" H 0 0 N N N 25.843 9.906  1.679  0.892  0.934  3.408  "H3'2" N4B 21 
N4B "H4'1" "1H4'" H 0 0 N N N 26.966 8.913  -0.342 -0.000 -0.468 5.247  "H4'1" N4B 22 
N4B "H4'2" "2H4'" H 0 0 N N N 28.166 9.999  0.528  -0.893 -1.452 4.062  "H4'2" N4B 23 
N4B "H4'3" "3H4'" H 0 0 N N N 28.334 8.320  0.731  0.886  -1.456 4.062  "H4'3" N4B 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 
N4B C1    C2     DOUB Y N 1  
N4B C1    C6     SING Y N 2  
N4B C1    "C1'"  SING N N 3  
N4B C2    C3     SING Y N 4  
N4B C2    H2     SING N N 5  
N4B C3    C4     DOUB Y N 6  
N4B C3    H3     SING N N 7  
N4B C4    C5     SING Y N 8  
N4B C4    H4     SING N N 9  
N4B C5    C6     DOUB Y N 10 
N4B C5    H5     SING N N 11 
N4B C6    H6     SING N N 12 
N4B "C1'" "C2'"  SING N N 13 
N4B "C1'" "H1'1" SING N N 14 
N4B "C1'" "H1'2" SING N N 15 
N4B "C2'" "C3'"  SING N N 16 
N4B "C2'" "H2'1" SING N N 17 
N4B "C2'" "H2'2" SING N N 18 
N4B "C3'" "C4'"  SING N N 19 
N4B "C3'" "H3'1" SING N N 20 
N4B "C3'" "H3'2" SING N N 21 
N4B "C4'" "H4'1" SING N N 22 
N4B "C4'" "H4'2" SING N N 23 
N4B "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 
N4B SMILES           ACDLabs              10.04 c1ccccc1CCCC                                                  
N4B InChI            InChI                1.02b InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 
N4B InChIKey         InChI                1.02b OCKPCBLVNKHBMX-UHFFFAOYAJ                                     
N4B SMILES_CANONICAL CACTVS               3.341 CCCCc1ccccc1                                                  
N4B SMILES           CACTVS               3.341 CCCCc1ccccc1                                                  
N4B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCc1ccccc1                                                  
N4B SMILES           "OpenEye OEToolkits" 1.5.0 CCCCc1ccccc1                                                  
# 
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 
N4B "SYSTEMATIC NAME" ACDLabs              10.04 butylbenzene 
N4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 butylbenzene 
# 
