data_78C # _chem_comp.id 78C _chem_comp.name "CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-02-11 _chem_comp.pdbx_modified_date 2014-09-05 _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 259.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 78C _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 3ZMH _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 78C O1 O1 O 0 1 N N N -3.931 6.651 -44.370 -0.392 -2.810 -1.059 O1 78C 1 78C C2 C2 C 0 1 N N N -3.002 6.338 -43.697 0.393 -2.197 -0.367 C2 78C 2 78C C3 C3 C 0 1 N N N -2.598 6.359 -42.203 1.809 -2.415 0.107 C3 78C 3 78C C4 C4 C 0 1 N N S -1.223 5.724 -42.606 1.736 -1.080 0.855 C4 78C 4 78C C11 C11 C 0 1 Y N N -0.919 4.425 -41.959 2.659 -0.019 0.313 C11 78C 5 78C C12 C12 C 0 1 Y N N -1.584 3.267 -42.384 3.863 0.237 0.942 C12 78C 6 78C C13 C13 C 0 1 Y N N -1.317 2.048 -41.786 4.710 1.210 0.446 C13 78C 7 78C C14 C14 C 0 1 Y N N -0.383 1.962 -40.760 4.353 1.927 -0.681 C14 78C 8 78C C15 C15 C 0 1 Y N N 0.284 3.109 -40.335 3.149 1.671 -1.311 C15 78C 9 78C C16 C16 C 0 1 Y N N 0.019 4.331 -40.932 2.305 0.695 -0.816 C16 78C 10 78C N1 N1 N 0 1 N N N -1.758 5.745 -44.020 0.377 -1.024 0.303 N1 78C 11 78C C5 C5 C 0 1 N N N -1.146 5.327 -45.206 -0.588 -0.092 0.426 C5 78C 12 78C O2 O2 O 0 1 N N N -1.545 5.724 -46.292 -0.387 0.906 1.089 O2 78C 13 78C O3 O3 O 0 1 N N N 0.053 4.707 -44.995 -1.774 -0.266 -0.185 O3 78C 14 78C C6 C6 C 0 1 N N N 0.785 4.264 -46.118 -2.766 0.779 -0.008 C6 78C 15 78C C7 C7 C 0 1 N N N 2.291 4.285 -45.784 -3.677 0.856 -1.246 C7 78C 16 78C C8 C8 C 0 1 N N N 2.559 2.907 -45.135 -5.111 0.566 -0.757 C8 78C 17 78C C9 C9 C 0 1 N N N 1.261 2.090 -45.247 -5.081 0.932 0.747 C9 78C 18 78C C10 C10 C 0 1 N N N 0.454 2.795 -46.328 -3.679 0.444 1.190 C10 78C 19 78C H31C H31C H 0 0 N N N -2.523 7.366 -41.766 1.914 -3.274 0.769 H31C 78C 20 78C H32C H32C H 0 0 N N N -3.220 5.724 -41.555 2.539 -2.415 -0.702 H32C 78C 21 78C H4 H4 H 0 1 N N N -0.407 6.449 -42.474 1.779 -1.174 1.940 H4 78C 22 78C H12 H12 H 0 1 N N N -2.309 3.326 -43.183 4.142 -0.324 1.822 H12 78C 23 78C H16 H16 H 0 1 N N N 0.542 5.216 -40.600 1.366 0.492 -1.310 H16 78C 24 78C H13 H13 H 0 1 N N N -1.836 1.161 -42.117 5.650 1.410 0.938 H13 78C 25 78C H14 H14 H 0 1 N N N -0.175 1.010 -40.294 5.014 2.688 -1.069 H14 78C 26 78C H15 H15 H 0 1 N N N 1.010 3.045 -39.538 2.870 2.232 -2.190 H15 78C 27 78C H6 H6 H 0 1 N N N 0.576 4.852 -47.024 -2.274 1.738 0.154 H6 78C 28 78C H71C H71C H 0 0 N N N 2.891 4.408 -46.698 -3.627 1.853 -1.685 H71C 78C 29 78C H72C H72C H 0 0 N N N 2.523 5.098 -45.081 -3.374 0.109 -1.980 H72C 78C 30 78C H101 H101 H 0 0 N N N -0.623 2.612 -46.197 -3.689 -0.630 1.373 H101 78C 31 78C H102 H102 H 0 0 N N N 0.763 2.462 -47.330 -3.352 0.981 2.080 H102 78C 32 78C H81C H81C H 0 0 N N N 3.374 2.393 -45.665 -5.829 1.191 -1.288 H81C 78C 33 78C H82C H82C H 0 0 N N N 2.833 3.036 -44.077 -5.352 -0.489 -0.889 H82C 78C 34 78C H91C H91C H 0 0 N N N 1.480 1.053 -45.540 -5.177 2.009 0.885 H91C 78C 35 78C H92C H92C H 0 0 N N N 0.716 2.094 -44.291 -5.864 0.401 1.289 H92C 78C 36 # 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 78C O1 C2 DOUB N N 1 78C C2 C3 SING N N 2 78C C2 N1 SING N N 3 78C C3 C4 SING N N 4 78C C4 C11 SING N N 5 78C C4 N1 SING N N 6 78C C11 C12 SING Y N 7 78C C11 C16 DOUB Y N 8 78C C12 C13 DOUB Y N 9 78C C13 C14 SING Y N 10 78C C14 C15 DOUB Y N 11 78C C15 C16 SING Y N 12 78C N1 C5 SING N N 13 78C C5 O2 DOUB N N 14 78C C5 O3 SING N N 15 78C O3 C6 SING N N 16 78C C6 C7 SING N N 17 78C C6 C10 SING N N 18 78C C7 C8 SING N N 19 78C C8 C9 SING N N 20 78C C9 C10 SING N N 21 78C C3 H31C SING N N 22 78C C3 H32C SING N N 23 78C C4 H4 SING N N 24 78C C12 H12 SING N N 25 78C C16 H16 SING N N 26 78C C13 H13 SING N N 27 78C C14 H14 SING N N 28 78C C15 H15 SING N N 29 78C C6 H6 SING N N 30 78C C7 H71C SING N N 31 78C C7 H72C SING N N 32 78C C10 H101 SING N N 33 78C C10 H102 SING N N 34 78C C8 H81C SING N N 35 78C C8 H82C SING N N 36 78C C9 H91C SING N N 37 78C C9 H92C SING N N 38 # 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 78C SMILES ACDLabs 12.01 "O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2" 78C InChI InChI 1.03 "InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1" 78C InChIKey InChI 1.03 HXGULOODWVYRBT-ZDUSSCGKSA-N 78C SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@H](N1C(=O)OC2CCCC2)c3ccccc3" 78C SMILES CACTVS 3.385 "O=C1C[CH](N1C(=O)OC2CCCC2)c3ccccc3" 78C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3" 78C SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3" # 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 78C "SYSTEMATIC NAME" ACDLabs 12.01 "cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate" 78C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "cyclopentyl (4S)-2-oxidanylidene-4-phenyl-azetidine-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 78C "Create component" 2013-02-11 EBI 78C "Initial release" 2013-05-22 RCSB 78C "Modify descriptor" 2014-09-05 RCSB #