data_BZM # _chem_comp.id BZM _chem_comp.name "BENZOIC ACID PHENYLMETHYLESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-06 _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 212.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZM _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 1DZM _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 BZM C8 C8 C 0 1 N N N 10.944 4.843 24.389 -1.328 -0.001 1.277 C8 BZM 1 BZM O8 O8 O 0 1 N N N 11.870 5.572 25.193 -0.484 0.002 0.096 O8 BZM 2 BZM C7 C7 C 0 1 N N N 13.041 4.905 25.545 -1.042 0.003 -1.129 C7 BZM 3 BZM O7 O7 O 0 1 N N N 13.632 5.259 26.541 -2.251 0.001 -1.246 O7 BZM 4 BZM C6 C6 C 0 1 Y N N 13.569 3.780 24.727 -0.184 0.001 -2.332 C6 BZM 5 BZM C1 C1 C 0 1 Y N N 14.734 3.144 25.130 -0.759 -0.003 -3.604 C1 BZM 6 BZM C5 C5 C 0 1 Y N N 12.857 3.418 23.598 1.205 0.010 -2.201 C5 BZM 7 BZM C2 C2 C 0 1 Y N N 15.203 2.105 24.351 0.047 -0.005 -4.723 C2 BZM 8 BZM C4 C4 C 0 1 Y N N 13.340 2.373 22.834 2.001 0.002 -3.328 C4 BZM 9 BZM C3 C3 C 0 1 Y N N 14.493 1.726 23.232 1.424 -0.003 -4.586 C3 BZM 10 BZM C9 C9 C 0 1 Y N N 10.743 5.349 22.983 -0.463 -0.001 2.512 C9 BZM 11 BZM C14 C14 C 0 1 Y N N 10.423 4.505 21.942 -0.069 1.196 3.080 C14 BZM 12 BZM C10 C10 C 0 1 Y N N 10.910 6.708 22.758 -0.069 -1.198 3.079 C10 BZM 13 BZM C13 C13 C 0 1 Y N N 10.260 5.037 20.668 0.723 1.196 4.212 C13 BZM 14 BZM C11 C11 C 0 1 Y N N 10.747 7.239 21.490 0.727 -1.198 4.209 C11 BZM 15 BZM C12 C12 C 0 1 Y N N 10.419 6.393 20.441 1.122 -0.001 4.776 C12 BZM 16 BZM H82 2H8 H 0 1 N N N 11.231 3.765 24.365 -1.959 0.887 1.276 H82 BZM 17 BZM H81 1H8 H 0 1 N N N 9.960 4.777 24.910 -1.955 -0.892 1.273 H81 BZM 18 BZM H1 H1 H 0 1 N N N 15.271 3.454 26.041 -1.834 -0.006 -3.712 H1 BZM 19 BZM H5 H5 H 0 1 N N N 11.931 3.947 23.315 1.657 0.013 -1.220 H5 BZM 20 BZM H2 H2 H 0 1 N N N 16.136 1.582 24.620 -0.396 -0.010 -5.707 H2 BZM 21 BZM H4 H4 H 0 1 N N N 12.811 2.059 21.917 3.076 0.003 -3.228 H4 BZM 22 BZM H3 H3 H 0 1 N N N 14.860 0.875 22.634 2.052 -0.005 -5.465 H3 BZM 23 BZM H14 H14 H 0 1 N N N 10.299 3.424 22.125 -0.381 2.131 2.639 H14 BZM 24 BZM H10 H10 H 0 1 N N N 11.175 7.373 23.596 -0.377 -2.133 2.636 H10 BZM 25 BZM H13 H13 H 0 1 N N N 10.000 4.373 19.825 1.031 2.131 4.655 H13 BZM 26 BZM H11 H11 H 0 1 N N N 10.876 8.320 21.318 1.039 -2.133 4.650 H11 BZM 27 BZM H12 H12 H 0 1 N N N 10.284 6.799 19.424 1.742 -0.001 5.661 H12 BZM 28 # 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 BZM C8 O8 SING N N 1 BZM C8 C9 SING N N 2 BZM C8 H82 SING N N 3 BZM C8 H81 SING N N 4 BZM O8 C7 SING N N 5 BZM C7 O7 DOUB N N 6 BZM C7 C6 SING N N 7 BZM C6 C1 DOUB Y N 8 BZM C6 C5 SING Y N 9 BZM C1 C2 SING Y N 10 BZM C1 H1 SING N N 11 BZM C5 C4 DOUB Y N 12 BZM C5 H5 SING N N 13 BZM C2 C3 DOUB Y N 14 BZM C2 H2 SING N N 15 BZM C4 C3 SING Y N 16 BZM C4 H4 SING N N 17 BZM C3 H3 SING N N 18 BZM C9 C14 DOUB Y N 19 BZM C9 C10 SING Y N 20 BZM C14 C13 SING Y N 21 BZM C14 H14 SING N N 22 BZM C10 C11 DOUB Y N 23 BZM C10 H10 SING N N 24 BZM C13 C12 DOUB Y N 25 BZM C13 H13 SING N N 26 BZM C11 C12 SING Y N 27 BZM C11 H11 SING N N 28 BZM C12 H12 SING N N 29 # 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 BZM SMILES ACDLabs 10.04 "O=C(OCc1ccccc1)c2ccccc2" BZM SMILES_CANONICAL CACTVS 3.341 "O=C(OCc1ccccc1)c2ccccc2" BZM SMILES CACTVS 3.341 "O=C(OCc1ccccc1)c2ccccc2" BZM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)c2ccccc2" BZM SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)c2ccccc2" BZM InChI InChI 1.03 "InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" BZM InChIKey InChI 1.03 SESFRYSPDFLNCH-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 BZM "SYSTEMATIC NAME" ACDLabs 10.04 "benzyl benzoate" BZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "phenylmethyl benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BZM "Create component" 2000-03-06 RCSB BZM "Modify descriptor" 2011-06-04 RCSB #