data_3GZ # _chem_comp.id 3GZ _chem_comp.name hexylbenzene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18" _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 162.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3GZ _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 4W59 _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 3GZ CAA C1 C 0 1 N N N -32.587 12.693 4.634 -5.653 -0.007 -0.856 CAA 3GZ 1 3GZ CAG C2 C 0 1 N N N -33.616 11.761 3.979 -4.578 0.002 0.233 CAG 3GZ 2 3GZ CAH C3 C 0 1 N N N -32.921 10.721 3.085 -3.193 -0.003 -0.417 CAH 3GZ 3 3GZ CAI C4 C 0 1 N N N -33.934 9.775 2.420 -2.118 0.006 0.671 CAI 3GZ 4 3GZ CAJ C5 C 0 1 N N N -33.267 8.703 1.534 -0.733 0.000 0.021 CAJ 3GZ 5 3GZ CAK C6 C 0 1 N N N -32.341 7.765 2.322 0.342 0.010 1.110 CAK 3GZ 6 3GZ CAL C7 C 0 1 Y N N -33.123 7.014 3.416 1.706 0.004 0.469 CAL 3GZ 7 3GZ CAE C8 C 0 1 Y N N -33.883 5.897 3.102 2.329 -1.196 0.181 CAE 3GZ 8 3GZ CAC C9 C 0 1 Y N N -34.593 5.237 4.100 3.580 -1.201 -0.407 CAC 3GZ 9 3GZ CAB C10 C 0 1 Y N N -34.539 5.692 5.408 4.208 -0.007 -0.707 CAB 3GZ 10 3GZ CAD C11 C 0 1 Y N N -33.782 6.811 5.720 3.584 1.193 -0.419 CAD 3GZ 11 3GZ CAF C12 C 0 1 Y N N -33.074 7.470 4.725 2.331 1.199 0.165 CAF 3GZ 12 3GZ H1 H1 H 0 1 N N N -33.107 13.427 5.267 -6.639 -0.003 -0.393 H1 3GZ 13 3GZ H2 H2 H 0 1 N N N -31.896 12.100 5.251 -5.542 0.877 -1.483 H2 3GZ 14 3GZ H3 H3 H 0 1 N N N -32.020 13.220 3.852 -5.542 -0.903 -1.467 H3 3GZ 15 3GZ H4 H4 H 0 1 N N N -34.306 12.360 3.366 -4.688 0.898 0.845 H4 3GZ 16 3GZ H5 H5 H 0 1 N N N -34.182 11.240 4.765 -4.688 -0.882 0.860 H5 3GZ 17 3GZ H6 H6 H 0 1 N N N -32.229 10.127 3.701 -3.083 -0.899 -1.029 H6 3GZ 18 3GZ H7 H7 H 0 1 N N N -32.356 11.246 2.301 -3.082 0.881 -1.045 H7 3GZ 19 3GZ H8 H8 H 0 1 N N N -34.614 10.373 1.795 -2.228 0.901 1.283 H8 3GZ 20 3GZ H9 H9 H 0 1 N N N -34.511 9.269 3.208 -2.229 -0.878 1.299 H9 3GZ 21 3GZ H10 H10 H 0 1 N N N -32.675 9.209 0.757 -0.623 -0.895 -0.591 H10 3GZ 22 3GZ H11 H11 H 0 1 N N N -34.055 8.100 1.060 -0.623 0.885 -0.607 H11 3GZ 23 3GZ H12 H12 H 0 1 N N N -31.896 7.034 1.631 0.231 0.905 1.721 H12 3GZ 24 3GZ H13 H13 H 0 1 N N N -31.543 8.358 2.792 0.231 -0.875 1.737 H13 3GZ 25 3GZ H14 H14 H 0 1 N N N -33.924 5.540 2.084 1.838 -2.129 0.415 H14 3GZ 26 3GZ H15 H15 H 0 1 N N N -35.187 4.369 3.855 4.067 -2.138 -0.632 H15 3GZ 27 3GZ H16 H16 H 0 1 N N N -35.086 5.176 6.183 5.186 -0.011 -1.165 H16 3GZ 28 3GZ H17 H17 H 0 1 N N N -33.743 7.170 6.738 4.075 2.126 -0.653 H17 3GZ 29 3GZ H18 H18 H 0 1 N N N -32.483 8.340 4.970 1.843 2.136 0.386 H18 3GZ 30 # 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 3GZ CAJ CAK SING N N 1 3GZ CAJ CAI SING N N 2 3GZ CAK CAL SING N N 3 3GZ CAI CAH SING N N 4 3GZ CAH CAG SING N N 5 3GZ CAE CAL DOUB Y N 6 3GZ CAE CAC SING Y N 7 3GZ CAL CAF SING Y N 8 3GZ CAG CAA SING N N 9 3GZ CAC CAB DOUB Y N 10 3GZ CAF CAD DOUB Y N 11 3GZ CAB CAD SING Y N 12 3GZ CAA H1 SING N N 13 3GZ CAA H2 SING N N 14 3GZ CAA H3 SING N N 15 3GZ CAG H4 SING N N 16 3GZ CAG H5 SING N N 17 3GZ CAH H6 SING N N 18 3GZ CAH H7 SING N N 19 3GZ CAI H8 SING N N 20 3GZ CAI H9 SING N N 21 3GZ CAJ H10 SING N N 22 3GZ CAJ H11 SING N N 23 3GZ CAK H12 SING N N 24 3GZ CAK H13 SING N N 25 3GZ CAE H14 SING N N 26 3GZ CAC H15 SING N N 27 3GZ CAB H16 SING N N 28 3GZ CAD H17 SING N N 29 3GZ CAF H18 SING N N 30 # 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 3GZ SMILES ACDLabs 12.01 c1ccccc1CCCCCC 3GZ InChI InChI 1.03 InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 3GZ InChIKey InChI 1.03 LTEQMZWBSYACLV-UHFFFAOYSA-N 3GZ SMILES_CANONICAL CACTVS 3.385 CCCCCCc1ccccc1 3GZ SMILES CACTVS 3.385 CCCCCCc1ccccc1 3GZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 CCCCCCc1ccccc1 3GZ SMILES "OpenEye OEToolkits" 1.9.2 CCCCCCc1ccccc1 # 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 3GZ "SYSTEMATIC NAME" ACDLabs 12.01 hexylbenzene 3GZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 hexylbenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3GZ "Create component" 2014-08-18 RCSB 3GZ "Modify descriptor" 2014-09-05 RCSB 3GZ "Initial release" 2015-04-01 RCSB #