data_36M # _chem_comp.id 36M _chem_comp.name "propyl 4-hydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-06-25 _chem_comp.pdbx_modified_date 2015-01-23 _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 180.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 36M _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 4TV1 _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 36M CAA C1 C 0 1 N N N 16.481 9.315 35.012 5.452 -0.545 0.007 CAA 36M 1 36M CAH C2 C 0 1 N N N 16.292 10.717 34.433 3.996 -1.017 -0.000 CAH 36M 2 36M CAI C3 C 0 1 N N N 15.973 11.678 35.576 3.067 0.199 0.004 CAI 36M 3 36M OAJ O1 O 0 1 N N N 15.785 12.995 35.055 1.685 -0.249 -0.002 OAJ 36M 4 36M CAK C4 C 0 1 N N N 14.719 13.083 34.202 0.734 0.705 0.001 CAK 36M 5 36M OAB O2 O 0 1 N N N 14.836 13.380 33.013 1.049 1.878 0.008 OAB 36M 6 36M CAM C5 C 0 1 Y N N 13.443 12.840 34.713 -0.691 0.325 -0.006 CAM 36M 7 36M CAF C6 C 0 1 Y N N 12.408 12.946 33.802 -1.057 -1.025 -0.009 CAF 36M 8 36M CAD C7 C 0 1 Y N N 11.109 12.732 34.204 -2.388 -1.375 -0.014 CAD 36M 9 36M CAL C8 C 0 1 Y N N 10.817 12.412 35.517 -3.368 -0.390 -0.017 CAL 36M 10 36M OAC O3 O 0 1 N N N 9.516 12.222 35.836 -4.680 -0.739 -0.023 OAC 36M 11 36M CAE C9 C 0 1 Y N N 11.841 12.302 36.463 -3.009 0.953 -0.013 CAE 36M 12 36M CAG C10 C 0 1 Y N N 13.159 12.520 36.046 -1.680 1.313 -0.003 CAG 36M 13 36M H1 H1 H 0 1 N N N 16.712 8.610 34.200 5.637 0.050 0.901 H1 36M 14 36M H2 H2 H 0 1 N N N 17.310 9.326 35.735 6.114 -1.411 0.004 H2 36M 15 36M H3 H3 H 0 1 N N N 15.557 9.000 35.519 5.642 0.060 -0.879 H3 36M 16 36M H4 H4 H 0 1 N N N 17.215 11.036 33.927 3.811 -1.612 -0.894 H4 36M 17 36M H5 H5 H 0 1 N N N 15.462 10.711 33.711 3.806 -1.623 0.886 H5 36M 18 36M H6 H6 H 0 1 N N N 15.054 11.351 36.084 3.252 0.794 0.898 H6 36M 19 36M H7 H7 H 0 1 N N N 16.807 11.683 36.293 3.257 0.804 -0.882 H7 36M 20 36M H8 H8 H 0 1 N N N 12.619 13.197 32.773 -0.296 -1.791 -0.007 H8 36M 21 36M H9 H9 H 0 1 N N N 10.308 12.815 33.485 -2.671 -2.417 -0.016 H9 36M 22 36M H10 H10 H 0 1 N N N 9.444 12.009 36.759 -5.063 -0.842 0.859 H10 36M 23 36M H11 H11 H 0 1 N N N 11.620 12.055 37.491 -3.774 1.716 -0.016 H11 36M 24 36M H12 H12 H 0 1 N N N 13.965 12.441 36.760 -1.402 2.356 0.004 H12 36M 25 # 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 36M OAB CAK DOUB N N 1 36M CAF CAD DOUB Y N 2 36M CAF CAM SING Y N 3 36M CAK CAM SING N N 4 36M CAK OAJ SING N N 5 36M CAD CAL SING Y N 6 36M CAH CAA SING N N 7 36M CAH CAI SING N N 8 36M CAM CAG DOUB Y N 9 36M OAJ CAI SING N N 10 36M CAL OAC SING N N 11 36M CAL CAE DOUB Y N 12 36M CAG CAE SING Y N 13 36M CAA H1 SING N N 14 36M CAA H2 SING N N 15 36M CAA H3 SING N N 16 36M CAH H4 SING N N 17 36M CAH H5 SING N N 18 36M CAI H6 SING N N 19 36M CAI H7 SING N N 20 36M CAF H8 SING N N 21 36M CAD H9 SING N N 22 36M OAC H10 SING N N 23 36M CAE H11 SING N N 24 36M CAG H12 SING N N 25 # 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 36M SMILES ACDLabs 12.01 "O=C(OCCC)c1ccc(O)cc1" 36M InChI InChI 1.03 "InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3" 36M InChIKey InChI 1.03 QELSKZZBTMNZEB-UHFFFAOYSA-N 36M SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)c1ccc(O)cc1" 36M SMILES CACTVS 3.385 "CCCOC(=O)c1ccc(O)cc1" 36M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCOC(=O)c1ccc(cc1)O" 36M SMILES "OpenEye OEToolkits" 1.9.2 "CCCOC(=O)c1ccc(cc1)O" # 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 36M "SYSTEMATIC NAME" ACDLabs 12.01 "propyl 4-hydroxybenzoate" 36M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "propyl 4-oxidanylbenzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 36M "Create component" 2014-06-25 EBI 36M "Modify descriptor" 2014-09-05 RCSB 36M "Initial release" 2015-01-28 RCSB #