data_IP0 # _chem_comp.id IP0 _chem_comp.name "2-(1-methylethyl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-31 _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 136.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IP0 _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 3F36 _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 IP0 C8 C8 C 0 1 N N N 36.622 -0.787 33.490 -2.346 0.400 1.248 C8 IP0 1 IP0 C7 C7 C 0 1 N N N 36.163 0.467 34.217 -1.702 -0.221 0.007 C7 IP0 2 IP0 C9 C9 C 0 1 N N N 37.377 1.235 34.738 -2.346 0.367 -1.250 C9 IP0 3 IP0 C2 C2 C 0 1 Y N N 35.272 0.082 35.401 -0.225 0.082 0.004 C2 IP0 4 IP0 C3 C3 C 0 1 Y N N 35.848 -0.443 36.548 0.212 1.392 -0.014 C3 IP0 5 IP0 C4 C4 C 0 1 Y N N 35.059 -0.795 37.635 1.567 1.670 -0.017 C4 IP0 6 IP0 C5 C5 C 0 1 Y N N 33.683 -0.618 37.575 2.487 0.638 -0.004 C5 IP0 7 IP0 C6 C6 C 0 1 Y N N 33.107 -0.090 36.433 2.054 -0.674 0.013 C6 IP0 8 IP0 C1 C1 C 0 1 Y N N 33.897 0.260 35.346 0.696 -0.956 0.023 C1 IP0 9 IP0 O1 O1 O 0 1 N N N 33.327 0.775 34.227 0.268 -2.246 0.046 O1 IP0 10 IP0 H8 H8 H 0 1 N N N 36.733 -0.570 32.417 -2.196 1.480 1.234 H8 IP0 11 IP0 H8A H8A H 0 1 N N N 37.589 -1.115 33.899 -3.414 0.182 1.251 H8A IP0 12 IP0 H8B H8B H 0 1 N N N 35.876 -1.584 33.627 -1.887 -0.018 2.144 H8B IP0 13 IP0 H7 H7 H 0 1 N N N 35.597 1.099 33.517 -1.852 -1.300 0.022 H7 IP0 14 IP0 H9 H9 H 0 1 N N N 38.078 1.420 33.910 -2.196 1.447 -1.264 H9 IP0 15 IP0 H9A H9A H 0 1 N N N 37.049 2.196 35.161 -1.887 -0.075 -2.134 H9A IP0 16 IP0 H9B H9B H 0 1 N N N 37.879 0.642 35.517 -3.414 0.149 -1.247 H9B IP0 17 IP0 H3 H3 H 0 1 N N N 36.918 -0.579 36.596 -0.504 2.200 -0.025 H3 IP0 18 IP0 H4 H4 H 0 1 N N N 35.514 -1.205 38.524 1.907 2.695 -0.031 H4 IP0 19 IP0 H5 H5 H 0 1 N N N 33.064 -0.892 38.417 3.544 0.857 -0.007 H5 IP0 20 IP0 H6 H6 H 0 1 N N N 32.037 0.051 36.387 2.773 -1.480 0.024 H6 IP0 21 IP0 HO1 HO1 H 0 1 N N N 32.396 0.895 34.372 0.145 -2.635 -0.831 HO1 IP0 22 # 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 IP0 C8 C7 SING N N 1 IP0 C7 C9 SING N N 2 IP0 C7 C2 SING N N 3 IP0 C2 C3 DOUB Y N 4 IP0 C2 C1 SING Y N 5 IP0 C3 C4 SING Y N 6 IP0 C4 C5 DOUB Y N 7 IP0 C5 C6 SING Y N 8 IP0 C6 C1 DOUB Y N 9 IP0 C1 O1 SING N N 10 IP0 C8 H8 SING N N 11 IP0 C8 H8A SING N N 12 IP0 C8 H8B SING N N 13 IP0 C7 H7 SING N N 14 IP0 C9 H9 SING N N 15 IP0 C9 H9A SING N N 16 IP0 C9 H9B SING N N 17 IP0 C3 H3 SING N N 18 IP0 C4 H4 SING N N 19 IP0 C5 H5 SING N N 20 IP0 C6 H6 SING N N 21 IP0 O1 HO1 SING N N 22 # 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 IP0 SMILES ACDLabs 10.04 "Oc1ccccc1C(C)C" IP0 SMILES_CANONICAL CACTVS 3.341 "CC(C)c1ccccc1O" IP0 SMILES CACTVS 3.341 "CC(C)c1ccccc1O" IP0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccccc1O" IP0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1ccccc1O" IP0 InChI InChI 1.03 "InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" IP0 InChIKey InChI 1.03 CRBJBYGJVIBWIY-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 IP0 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(1-methylethyl)phenol" IP0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-propan-2-ylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IP0 "Create component" 2008-10-31 RCSB IP0 "Modify aromatic_flag" 2011-06-04 RCSB IP0 "Modify descriptor" 2011-06-04 RCSB #