data_V63 # _chem_comp.id V63 _chem_comp.name "[(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-12 _chem_comp.pdbx_modified_date 2011-06-10 _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 231.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V63 _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 2Y54 _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 V63 C3 C3 C 0 1 Y N N 100.902 5.634 -41.566 3.211 1.007 -0.188 C3 V63 1 V63 C11 C11 C 0 1 Y N N 101.205 7.444 -43.667 3.273 -1.744 0.167 C11 V63 2 V63 C1 C1 C 0 1 Y N N 100.223 6.454 -43.732 2.069 -1.075 0.250 C1 V63 3 V63 C13 C13 C 0 1 N N N 97.222 4.292 -46.812 -1.533 -1.158 -1.068 C13 V63 4 V63 C5 C5 C 0 1 N N N 99.006 4.482 -42.764 0.745 1.033 0.162 C5 V63 5 V63 C10 C10 C 0 1 N N N 97.765 2.182 -44.481 -2.594 0.452 1.452 C10 V63 6 V63 C7 C7 C 0 1 Y N N 102.043 7.525 -42.556 4.441 -1.045 -0.081 C7 V63 7 V63 C8 C8 C 0 1 N N N 95.906 3.930 -44.724 -2.245 1.224 -0.907 C8 V63 8 V63 C6 C6 C 0 1 N N R 95.984 3.629 -46.221 -2.697 -0.179 -1.343 C6 V63 9 V63 C2 C2 C 0 1 Y N N 101.887 6.622 -41.504 4.408 0.326 -0.263 C2 V63 10 V63 C12 C12 C 0 1 N N N 98.329 3.262 -46.654 -1.746 -1.633 0.384 C12 V63 11 V63 C4 C4 C 0 1 N N S 97.657 2.058 -46.001 -3.022 -0.899 0.857 C4 V63 12 V63 C14 C14 C 0 1 Y N N 100.067 5.546 -42.682 2.030 0.309 0.073 C14 V63 13 V63 C80 C80 C 0 1 N N N 97.122 3.453 -43.922 -1.618 1.132 0.487 C80 V63 14 V63 O15 O15 O 0 1 N N N 98.915 3.614 -41.907 0.714 2.237 0.007 O15 V63 15 V63 N N N 0 1 N N N 96.231 2.184 -46.348 -3.766 -0.609 -0.402 N V63 16 V63 O17 O17 O 0 1 N N N 98.081 4.507 -43.888 -0.393 0.356 0.414 O17 V63 17 V63 H1 H1 H 0 1 N N N 99.581 6.390 -44.598 1.158 -1.622 0.444 H1 V63 18 V63 H11 H11 H 0 1 N N N 101.316 8.148 -44.478 3.305 -2.815 0.304 H11 V63 19 V63 H2 H2 H 0 1 N N N 102.530 6.687 -40.639 5.322 0.865 -0.465 H2 V63 20 V63 H3 H3 H 0 1 N N N 100.786 4.937 -40.749 3.188 2.078 -0.326 H3 V63 21 V63 H7 H7 H 0 1 N N N 102.810 8.284 -42.510 5.380 -1.574 -0.145 H7 V63 22 V63 H4 H4 H 0 1 N N N 98.110 1.111 -46.329 -3.601 -1.493 1.564 H4 V63 23 V63 H101 H101 H 0 0 N N N 97.258 1.316 -44.030 -3.471 1.085 1.589 H101 V63 24 V63 H102 H102 H 0 0 N N N 98.836 2.225 -44.234 -2.105 0.292 2.413 H102 V63 25 V63 H121 H121 H 0 0 N N N 99.142 3.650 -46.022 -1.896 -2.712 0.412 H121 V63 26 V63 H122 H122 H 0 0 N N N 98.791 3.003 -47.618 -0.894 -1.353 1.004 H122 V63 27 V63 H H H 0 1 N N N 96.047 1.858 -47.275 -4.236 -1.435 -0.742 H V63 28 V63 H6 H6 H 0 1 N N N 95.066 3.975 -46.720 -3.018 -0.202 -2.384 H6 V63 29 V63 H81C H81C H 0 0 N N N 95.827 5.020 -44.602 -1.509 1.607 -1.614 H81C V63 30 V63 H82C H82C H 0 0 N N N 95.034 3.384 -44.335 -3.105 1.893 -0.877 H82C V63 31 V63 H131 H131 H 0 0 N N N 97.067 4.545 -47.871 -1.578 -2.004 -1.754 H131 V63 32 V63 H132 H132 H 0 0 N N N 97.464 5.239 -46.307 -0.576 -0.645 -1.163 H132 V63 33 V63 H80 H80 H 0 1 N N N 96.772 3.196 -42.911 -1.390 2.135 0.848 H80 V63 34 # 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 V63 C1 C11 DOUB Y N 1 V63 C1 C14 SING Y N 2 V63 C2 C3 SING Y N 3 V63 C2 C7 DOUB Y N 4 V63 C3 C14 DOUB Y N 5 V63 C4 C10 SING N N 6 V63 C4 C12 SING N N 7 V63 C4 N SING N N 8 V63 C5 C14 SING N N 9 V63 C5 O15 DOUB N N 10 V63 C5 O17 SING N N 11 V63 C6 C8 SING N N 12 V63 C6 C13 SING N N 13 V63 C6 N SING N N 14 V63 C7 C11 SING Y N 15 V63 C8 C80 SING N N 16 V63 C10 C80 SING N N 17 V63 C12 C13 SING N N 18 V63 C80 O17 SING N N 19 V63 C1 H1 SING N N 20 V63 C11 H11 SING N N 21 V63 C2 H2 SING N N 22 V63 C3 H3 SING N N 23 V63 C7 H7 SING N N 24 V63 C4 H4 SING N N 25 V63 C10 H101 SING N N 26 V63 C10 H102 SING N N 27 V63 C12 H121 SING N N 28 V63 C12 H122 SING N N 29 V63 N H SING N N 30 V63 C6 H6 SING N N 31 V63 C8 H81C SING N N 32 V63 C8 H82C SING N N 33 V63 C13 H131 SING N N 34 V63 C13 H132 SING N N 35 V63 C80 H80 SING N N 36 # 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 V63 SMILES_CANONICAL CACTVS 3.352 "O=C(OC1C[C@H]2CC[C@@H](C1)N2)c3ccccc3" V63 SMILES CACTVS 3.352 "O=C(OC1C[CH]2CC[CH](C1)N2)c3ccccc3" V63 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3" V63 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3" V63 InChI InChI 1.03 "InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13+" V63 InChIKey InChI 1.03 AZHSHGVBEAPALY-ITGUQSILSA-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 V63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] 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 V63 "Create component" 2011-01-12 EBI V63 "Modify aromatic_flag" 2011-06-04 RCSB V63 "Modify descriptor" 2011-06-04 RCSB #