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 2011-06-04 _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 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" I4B InChI InChI 1.03 "InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" I4B InChIKey InChI 1.03 KXUHSQYYJYAXGZ-UHFFFAOYSA-N # 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 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site I4B "Create component" 1999-07-08 EBI I4B "Modify descriptor" 2011-06-04 RCSB #