data_3H2
# 
_chem_comp.id                                    3H2 
_chem_comp.name                                  pentylbenzene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H16" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-08-18 
_chem_comp.pdbx_modified_date                    2015-03-27 
_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                        148.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3H2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4W58 
_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 
3H2 CAA C1  C 0 1 N N N -34.012 13.442 4.878 5.119  -0.000 -0.201 CAA 3H2 1  
3H2 CAG C2  C 0 1 N N N -34.327 12.164 4.207 3.693  -0.001 -0.757 CAG 3H2 2  
3H2 CAH C3  C 0 1 N N N -33.350 11.072 4.548 2.694  0.001  0.402  CAH 3H2 3  
3H2 CAI C4  C 0 1 N N N -33.865 9.732  4.048 1.268  -0.000 -0.154 CAI 3H2 4  
3H2 CAJ C5  C 0 1 N N N -32.860 8.600  4.192 0.269  0.002  1.005  CAJ 3H2 5  
3H2 CAK C6  C 0 1 Y N N -33.472 7.205  4.161 -1.135 0.001  0.457  CAK 3H2 6  
3H2 CAE C7  C 0 1 Y N N -34.116 6.722  5.283 -1.779 -1.197 0.208  CAE 3H2 7  
3H2 CAC C8  C 0 1 Y N N -34.701 5.488  5.286 -3.067 -1.198 -0.294 CAC 3H2 8  
3H2 CAB C9  C 0 1 Y N N -34.680 4.723  4.156 -3.711 -0.001 -0.548 CAB 3H2 9  
3H2 CAD C10 C 0 1 Y N N -34.037 5.176  3.033 -3.067 1.196  -0.299 CAD 3H2 10 
3H2 CAF C11 C 0 1 Y N N -33.443 6.412  3.036 -1.781 1.197  0.209  CAF 3H2 11 
3H2 H1  H1  H 0 1 N N N -34.756 14.200 4.593 5.270  -0.889 0.411  H1  3H2 12 
3H2 H2  H2  H 0 1 N N N -34.034 13.299 5.968 5.830  -0.002 -1.027 H2  3H2 13 
3H2 H3  H3  H 0 1 N N N -33.010 13.779 4.573 5.270  0.891  0.408  H3  3H2 14 
3H2 H4  H4  H 0 1 N N N -34.310 12.324 3.119 3.541  0.887  -1.370 H4  3H2 15 
3H2 H5  H5  H 0 1 N N N -35.334 11.844 4.514 3.541  -0.893 -1.366 H5  3H2 16 
3H2 H6  H6  H 0 1 N N N -33.221 11.027 5.640 2.846  -0.888 1.014  H6  3H2 17 
3H2 H7  H7  H 0 1 N N N -32.382 11.289 4.073 2.846  0.892  1.011  H7  3H2 18 
3H2 H8  H8  H 0 1 N N N -34.123 9.834  2.984 1.117  0.888  -0.767 H8  3H2 19 
3H2 H9  H9  H 0 1 N N N -34.767 9.471  4.621 1.117  -0.891 -0.763 H9  3H2 20 
3H2 H10 H10 H 0 1 N N N -32.136 8.676  3.367 0.421  -0.887 1.617  H10 3H2 21 
3H2 H11 H11 H 0 1 N N N -32.337 8.725  5.152 0.421  0.893  1.613  H11 3H2 22 
3H2 H12 H12 H 0 1 N N N -34.158 7.331  6.174 -1.275 -2.132 0.406  H12 3H2 23 
3H2 H13 H13 H 0 1 N N N -35.179 5.118  6.181 -3.569 -2.134 -0.489 H13 3H2 24 
3H2 H14 H14 H 0 1 N N N -35.170 3.761  4.146 -4.717 -0.002 -0.940 H14 3H2 25 
3H2 H15 H15 H 0 1 N N N -33.998 4.560  2.147 -3.571 2.131  -0.493 H15 3H2 26 
3H2 H16 H16 H 0 1 N N N -32.947 6.768  2.145 -1.278 2.133  0.403  H16 3H2 27 
# 
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 
3H2 CAD CAF DOUB Y N 1  
3H2 CAD CAB SING Y N 2  
3H2 CAF CAK SING Y N 3  
3H2 CAI CAJ SING N N 4  
3H2 CAI CAH SING N N 5  
3H2 CAB CAC DOUB Y N 6  
3H2 CAK CAJ SING N N 7  
3H2 CAK CAE DOUB Y N 8  
3H2 CAG CAH SING N N 9  
3H2 CAG CAA SING N N 10 
3H2 CAE CAC SING Y N 11 
3H2 CAA H1  SING N N 12 
3H2 CAA H2  SING N N 13 
3H2 CAA H3  SING N N 14 
3H2 CAG H4  SING N N 15 
3H2 CAG H5  SING N N 16 
3H2 CAH H6  SING N N 17 
3H2 CAH H7  SING N N 18 
3H2 CAI H8  SING N N 19 
3H2 CAI H9  SING N N 20 
3H2 CAJ H10 SING N N 21 
3H2 CAJ H11 SING N N 22 
3H2 CAE H12 SING N N 23 
3H2 CAC H13 SING N N 24 
3H2 CAB H14 SING N N 25 
3H2 CAD H15 SING N N 26 
3H2 CAF H16 SING N N 27 
# 
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 
3H2 SMILES           ACDLabs              12.01 c1ccccc1CCCCC                                                          
3H2 InChI            InChI                1.03  InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3 
3H2 InChIKey         InChI                1.03  PWATWSYOIIXYMA-UHFFFAOYSA-N                                            
3H2 SMILES_CANONICAL CACTVS               3.385 CCCCCc1ccccc1                                                          
3H2 SMILES           CACTVS               3.385 CCCCCc1ccccc1                                                          
3H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCCCc1ccccc1                                                          
3H2 SMILES           "OpenEye OEToolkits" 1.9.2 CCCCCc1ccccc1                                                          
# 
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 
3H2 "SYSTEMATIC NAME" ACDLabs              12.01 pentylbenzene 
3H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 pentylbenzene 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3H2 "Create component"  2014-08-18 RCSB 
3H2 "Modify descriptor" 2014-09-05 RCSB 
3H2 "Initial release"   2015-04-01 RCSB 
# 
