data_N2B
# 
_chem_comp.id                                    N2B 
_chem_comp.name                                  ETHYLBENZENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10" 
_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                   OBS 
_chem_comp.pdbx_replaced_by                      PYL 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        106.165 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N2B 
_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        ? 
_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 
N2B C1     C1     C 0 1 Y N N 27.464 6.861 3.254 0.000  0.302  0.483  C1     N2B 1  
N2B C2     C2     C 0 1 Y N N 27.368 7.394 4.505 -1.196 0.171  -0.195 C2     N2B 2  
N2B C3     C3     C 0 1 Y N N 26.644 6.711 5.502 -1.197 -0.095 -1.551 C3     N2B 3  
N2B C4     C4     C 0 1 Y N N 25.986 5.537 5.200 -0.000 -0.229 -2.229 C4     N2B 4  
N2B C5     C5     C 0 1 Y N N 26.120 4.986 3.958 1.196  -0.097 -1.552 C5     N2B 5  
N2B C6     C6     C 0 1 Y N N 26.883 5.636 2.981 1.197  0.172  -0.196 C6     N2B 6  
N2B "C1'"  "C1'"  C 0 1 N N N 28.249 7.591 2.201 0.001  0.592  1.961  "C1'"  N2B 7  
N2B "C2'"  "C2'"  C 0 1 N N N 27.335 8.509 1.432 -0.001 -0.725 2.740  "C2'"  N2B 8  
N2B H2     H2     H 0 1 N N N 27.865 8.357 4.706 -2.132 0.276  0.335  H2     N2B 9  
N2B H3     H3     H 0 1 N N N 26.591 7.100 6.532 -2.132 -0.198 -2.081 H3     N2B 10 
N2B H4     H4     H 0 1 N N N 25.352 5.038 5.952 -0.001 -0.438 -3.289 H4     N2B 11 
N2B H5     H5     H 0 1 N N N 25.617 4.027 3.746 2.132  -0.203 -2.081 H5     N2B 12 
N2B H6     H6     H 0 1 N N N 27.027 5.179 1.987 2.132  0.275  0.333  H6     N2B 13 
N2B "H1'1" "1H1'" H 0 0 N N N 29.124 8.132 2.629 -0.887 1.167  2.219  "H1'1" N2B 14 
N2B "H1'2" "2H1'" H 0 0 N N N 28.803 6.893 1.531 0.892  1.164  2.219  "H1'2" N2B 15 
N2B "H2'1" "1H2'" H 0 0 N N N 27.917 9.050 0.650 -0.000 -0.515 3.809  "H2'1" N2B 16 
N2B "H2'2" "2H2'" H 0 0 N N N 26.459 7.967 1.003 -0.891 -1.297 2.482  "H2'2" N2B 17 
N2B "H2'3" "3H2'" H 0 0 N N N 26.780 9.206 2.101 0.888  -1.300 2.482  "H2'3" N2B 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 
N2B C1    C2     DOUB Y N 1  
N2B C1    C6     SING Y N 2  
N2B C1    "C1'"  SING N N 3  
N2B C2    C3     SING Y N 4  
N2B C2    H2     SING N N 5  
N2B C3    C4     DOUB Y N 6  
N2B C3    H3     SING N N 7  
N2B C4    C5     SING Y N 8  
N2B C4    H4     SING N N 9  
N2B C5    C6     DOUB Y N 10 
N2B C5    H5     SING N N 11 
N2B C6    H6     SING N N 12 
N2B "C1'" "C2'"  SING N N 13 
N2B "C1'" "H1'1" SING N N 14 
N2B "C1'" "H1'2" SING N N 15 
N2B "C2'" "H2'1" SING N N 16 
N2B "C2'" "H2'2" SING N N 17 
N2B "C2'" "H2'3" 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 
N2B SMILES           ACDLabs              10.04 c1ccccc1CC                                     
N2B InChI            InChI                1.02b InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 
N2B InChIKey         InChI                1.02b YNQLUTRBYVCPMQ-UHFFFAOYAM                      
N2B SMILES_CANONICAL CACTVS               3.341 CCc1ccccc1                                     
N2B SMILES           CACTVS               3.341 CCc1ccccc1                                     
N2B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCc1ccccc1                                     
N2B SMILES           "OpenEye OEToolkits" 1.5.0 CCc1ccccc1                                     
# 
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 
N2B "SYSTEMATIC NAME" ACDLabs              10.04 ethylbenzene 
N2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 ethylbenzene 
# 
