data_L62 # _chem_comp.id L62 _chem_comp.name "cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 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 261.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L62 _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 L62 O2 O2 O 0 1 N N N -9.355 9.466 -49.062 1.084 -1.049 0.864 O2 L62 1 L62 C5 C5 C 0 1 N N N -9.923 8.640 -48.353 0.912 -0.173 0.040 C5 L62 2 L62 O3 O3 O 0 1 N N N -9.990 8.876 -46.995 1.969 0.475 -0.485 O3 L62 3 L62 C6 C6 C 0 1 N N N -9.075 9.739 -46.410 3.285 0.074 -0.020 C6 L62 4 L62 C7 C7 C 0 1 N N N -9.728 11.055 -46.247 4.326 0.290 -1.133 C7 L62 5 L62 C8 C8 C 0 1 N N N -10.423 10.825 -44.943 5.356 1.299 -0.583 C8 L62 6 L62 C9 C9 C 0 1 N N N -9.360 10.147 -44.113 5.240 1.160 0.955 C9 L62 7 L62 C10 C10 C 0 1 N N N -8.669 9.234 -45.070 3.719 0.959 1.167 C10 L62 8 L62 N1 N1 N 0 1 N N N -10.452 7.433 -48.916 -0.337 0.147 -0.353 N1 L62 9 L62 C4 C4 C 0 1 N N R -10.418 7.464 -50.351 -1.487 -0.562 0.213 C4 L62 10 L62 C3 C3 C 0 1 N N N -11.796 7.200 -50.867 -1.728 -1.852 -0.572 C3 L62 11 L62 C2 C2 C 0 1 N N N -12.733 8.168 -50.229 -0.556 -2.781 -0.385 C2 L62 12 L62 O1 O1 O 0 1 N N N -12.498 9.377 -50.298 -0.734 -3.904 0.021 O1 L62 13 L62 C11 C11 C 0 1 Y N N -9.464 6.438 -50.873 -2.710 0.315 0.126 C11 L62 14 L62 C12 C12 C 0 1 Y N N -9.812 5.668 -51.978 -3.610 0.351 1.175 C12 L62 15 L62 C13 C13 C 0 1 Y N N -8.936 4.711 -52.472 -4.732 1.155 1.095 C13 L62 16 L62 C14 C14 C 0 1 Y N N -7.697 4.520 -51.869 -4.953 1.923 -0.032 C14 L62 17 L62 C15 C15 C 0 1 Y N N -7.336 5.296 -50.774 -4.052 1.888 -1.080 C15 L62 18 L62 C16 C16 C 0 1 Y N N -8.218 6.243 -50.278 -2.928 1.088 -0.999 C16 L62 19 L62 H1 H1 H 0 1 N N N -10.801 6.666 -48.377 -0.474 0.847 -1.011 H1 L62 20 L62 H6 H6 H 0 1 N N N -8.182 9.849 -47.043 3.272 -0.974 0.280 H6 L62 21 L62 H71C H71C H 0 0 N N N -8.994 11.872 -46.183 4.818 -0.653 -1.372 H71C L62 22 L62 H72C H72C H 0 0 N N N -10.439 11.264 -47.060 3.843 0.696 -2.022 H72C L62 23 L62 H101 H101 H 0 0 N N N -9.001 8.195 -44.927 3.200 1.918 1.137 H101 L62 24 L62 H102 H102 H 0 0 N N N -7.578 9.291 -44.945 3.529 0.450 2.112 H102 L62 25 L62 H81C H81C H 0 0 N N N -10.735 11.776 -44.487 6.360 1.038 -0.915 H81C L62 26 L62 H82C H82C H 0 0 N N N -11.301 10.174 -45.071 5.101 2.312 -0.895 H82C L62 27 L62 H91C H91C H 0 0 N N N -8.656 10.886 -43.703 5.797 0.292 1.308 H91C L62 28 L62 H92C H92C H 0 0 N N N -9.814 9.576 -43.289 5.582 2.068 1.452 H92C L62 29 L62 H4 H4 H 0 1 N N N -10.094 8.458 -50.693 -1.287 -0.804 1.257 H4 L62 30 L62 H31C H31C H 0 0 N N N -11.815 7.330 -51.959 -2.635 -2.335 -0.209 H31C L62 31 L62 H32C H32C H 0 0 N N N -12.096 6.172 -50.615 -1.840 -1.618 -1.631 H32C L62 32 L62 HXT HXT H 0 1 N N N -13.611 7.813 -49.710 0.444 -2.442 -0.614 HXT L62 33 L62 H12 H12 H 0 1 N N N -10.770 5.816 -52.455 -3.438 -0.250 2.056 H12 L62 34 L62 H16 H16 H 0 1 N N N -7.937 6.837 -49.421 -2.222 1.063 -1.816 H16 L62 35 L62 H13 H13 H 0 1 N N N -9.217 4.113 -53.327 -5.436 1.182 1.914 H13 L62 36 L62 H14 H14 H 0 1 N N N -7.018 3.772 -52.250 -5.830 2.551 -0.095 H14 L62 37 L62 H15 H15 H 0 1 N N N -6.370 5.161 -50.310 -4.225 2.489 -1.961 H15 L62 38 # 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 L62 O2 C5 DOUB N N 1 L62 C5 O3 SING N N 2 L62 C5 N1 SING N N 3 L62 O3 C6 SING N N 4 L62 C6 C7 SING N N 5 L62 C6 C10 SING N N 6 L62 C7 C8 SING N N 7 L62 C8 C9 SING N N 8 L62 C9 C10 SING N N 9 L62 N1 C4 SING N N 10 L62 C4 C3 SING N N 11 L62 C4 C11 SING N N 12 L62 C3 C2 SING N N 13 L62 C2 O1 DOUB N N 14 L62 C2 HXT SING N N 15 L62 C11 C12 SING Y N 16 L62 C11 C16 DOUB Y N 17 L62 C12 C13 DOUB Y N 18 L62 C13 C14 SING Y N 19 L62 C14 C15 DOUB Y N 20 L62 C15 C16 SING Y N 21 L62 N1 H1 SING N N 22 L62 C6 H6 SING N N 23 L62 C7 H71C SING N N 24 L62 C7 H72C SING N N 25 L62 C10 H101 SING N N 26 L62 C10 H102 SING N N 27 L62 C8 H81C SING N N 28 L62 C8 H82C SING N N 29 L62 C9 H91C SING N N 30 L62 C9 H92C SING N N 31 L62 C4 H4 SING N N 32 L62 C3 H31C SING N N 33 L62 C3 H32C SING N N 34 L62 C12 H12 SING N N 35 L62 C16 H16 SING N N 36 L62 C13 H13 SING N N 37 L62 C14 H14 SING N N 38 L62 C15 H15 SING N N 39 # 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 L62 SMILES ACDLabs 12.01 "O=C(OC1CCCC1)NC(c2ccccc2)CC=O" L62 InChI InChI 1.03 "InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1" L62 InChIKey InChI 1.03 JHRUSYOIALPZLD-CQSZACIVSA-N L62 SMILES_CANONICAL CACTVS 3.385 "O=CC[C@@H](NC(=O)OC1CCCC1)c2ccccc2" L62 SMILES CACTVS 3.385 "O=CC[CH](NC(=O)OC1CCCC1)c2ccccc2" L62 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@@H](CC=O)NC(=O)OC2CCCC2" L62 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(CC=O)NC(=O)OC2CCCC2" # 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 L62 "SYSTEMATIC NAME" ACDLabs 12.01 "cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate" L62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L62 "Create component" 2013-02-11 EBI L62 "Modify name" 2013-02-12 EBI L62 "Modify formula" 2013-02-12 EBI L62 "Initial release" 2013-05-22 RCSB L62 "Modify descriptor" 2014-09-05 RCSB #