data_L6C # _chem_comp.id L6C _chem_comp.name "phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 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 269.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L6C _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 3ZMI _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 L6C O1 O1 O 0 1 N N N 14.118 -6.335 50.737 0.423 -3.742 -0.287 O1 L6C 1 L6C C2 C2 C 0 1 N N N 13.363 -7.284 50.845 0.414 -2.653 0.233 C2 L6C 2 L6C C3 C3 C 0 1 N N N 12.043 -7.094 51.489 1.702 -1.891 0.411 C3 L6C 3 L6C C4 C4 C 0 1 N N R 11.597 -5.807 50.938 1.571 -0.509 -0.231 C4 L6C 4 L6C C12 C12 C 0 1 Y N N 10.315 -5.305 51.505 2.896 0.205 -0.161 C12 L6C 5 L6C C17 C17 C 0 1 Y N N 10.299 -4.280 52.457 3.721 0.241 -1.270 C17 L6C 6 L6C C16 C16 C 0 1 Y N N 9.104 -3.789 52.989 4.937 0.896 -1.206 C16 L6C 7 L6C C15 C15 C 0 1 Y N N 7.888 -4.311 52.571 5.327 1.516 -0.033 C15 L6C 8 L6C C14 C14 C 0 1 Y N N 7.882 -5.313 51.618 4.501 1.481 1.075 C14 L6C 9 L6C C13 C13 C 0 1 Y N N 9.080 -5.797 51.089 3.284 0.830 1.009 C13 L6C 10 L6C N1 N1 N 0 1 N N N 11.399 -6.029 49.532 0.558 0.269 0.487 N1 L6C 11 L6C C5 C5 C 0 1 N N N 11.959 -4.927 48.800 -0.744 0.139 0.167 C5 L6C 12 L6C O2 O2 O 0 1 N N N 12.695 -4.120 49.379 -1.079 -0.624 -0.718 O2 L6C 13 L6C O3 O3 O 0 1 N N N 12.048 -5.072 47.437 -1.675 0.854 0.827 O3 L6C 14 L6C C6 C6 C 0 1 Y N N 12.912 -4.257 46.752 -2.957 0.754 0.387 C6 L6C 15 L6C C7 C7 C 0 1 Y N N 14.297 -4.444 46.840 -3.712 -0.369 0.695 C7 L6C 16 L6C C8 C8 C 0 1 Y N N 15.156 -3.611 46.143 -5.015 -0.468 0.247 C8 L6C 17 L6C C9 C9 C 0 1 Y N N 14.666 -2.583 45.348 -5.567 0.550 -0.508 C9 L6C 18 L6C C10 C10 C 0 1 Y N N 13.296 -2.407 45.243 -4.817 1.670 -0.817 C10 L6C 19 L6C C11 C11 C 0 1 Y N N 12.422 -3.225 45.938 -3.515 1.776 -0.366 C11 L6C 20 L6C H31C H31C H 0 0 N N N 11.349 -7.903 51.218 1.914 -1.780 1.475 H31C L6C 21 L6C H32C H32C H 0 0 N N N 12.139 -7.045 52.584 2.516 -2.438 -0.065 H32C L6C 22 L6C HXT HXT H 0 1 N N N 13.653 -8.256 50.474 -0.518 -2.222 0.567 HXT L6C 23 L6C H4 H4 H 0 1 N N N 12.381 -5.051 51.091 1.272 -0.620 -1.273 H4 L6C 24 L6C H1 H1 H 0 1 N N N 10.944 -6.823 49.128 0.826 0.878 1.194 H1 L6C 25 L6C H17 H17 H 0 1 N N N 11.235 -3.857 52.790 3.417 -0.244 -2.185 H17 L6C 26 L6C H13 H13 H 0 1 N N N 9.048 -6.573 50.338 2.637 0.806 1.874 H13 L6C 27 L6C H16 H16 H 0 1 N N N 9.127 -3.001 53.727 5.582 0.923 -2.071 H16 L6C 28 L6C H15 H15 H 0 1 N N N 6.961 -3.941 52.983 6.277 2.027 0.017 H15 L6C 29 L6C H14 H14 H 0 1 N N N 6.943 -5.725 51.280 4.806 1.965 1.991 H14 L6C 30 L6C H7 H7 H 0 1 N N N 14.696 -5.239 47.452 -3.280 -1.165 1.284 H7 L6C 31 L6C H11 H11 H 0 1 N N N 11.357 -3.068 45.853 -2.931 2.654 -0.603 H11 L6C 32 L6C H8 H8 H 0 1 N N N 16.223 -3.763 46.219 -5.602 -1.342 0.486 H8 L6C 33 L6C H9 H9 H 0 1 N N N 15.344 -1.930 44.819 -6.585 0.470 -0.858 H9 L6C 34 L6C H10 H10 H 0 1 N N N 12.905 -1.623 44.612 -5.250 2.463 -1.407 H10 L6C 35 # 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 L6C O1 C2 DOUB N N 1 L6C C2 C3 SING N N 2 L6C C2 HXT SING N N 3 L6C C3 C4 SING N N 4 L6C C4 C12 SING N N 5 L6C C4 N1 SING N N 6 L6C C12 C17 SING Y N 7 L6C C12 C13 DOUB Y N 8 L6C C17 C16 DOUB Y N 9 L6C C16 C15 SING Y N 10 L6C C15 C14 DOUB Y N 11 L6C C14 C13 SING Y N 12 L6C N1 C5 SING N N 13 L6C C5 O2 DOUB N N 14 L6C C5 O3 SING N N 15 L6C O3 C6 SING N N 16 L6C C6 C7 SING Y N 17 L6C C6 C11 DOUB Y N 18 L6C C7 C8 DOUB Y N 19 L6C C8 C9 SING Y N 20 L6C C9 C10 DOUB Y N 21 L6C C10 C11 SING Y N 22 L6C C3 H31C SING N N 23 L6C C3 H32C SING N N 24 L6C C4 H4 SING N N 25 L6C N1 H1 SING N N 26 L6C C17 H17 SING N N 27 L6C C13 H13 SING N N 28 L6C C16 H16 SING N N 29 L6C C15 H15 SING N N 30 L6C C14 H14 SING N N 31 L6C C7 H7 SING N N 32 L6C C11 H11 SING N N 33 L6C C8 H8 SING N N 34 L6C C9 H9 SING N N 35 L6C C10 H10 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 L6C SMILES ACDLabs 12.01 "O=C(Oc1ccccc1)NC(c2ccccc2)CC=O" L6C InChI InChI 1.03 "InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1" L6C InChIKey InChI 1.03 HHWCOMIRIZKFCW-OAHLLOKOSA-N L6C SMILES_CANONICAL CACTVS 3.385 "O=CC[C@@H](NC(=O)Oc1ccccc1)c2ccccc2" L6C SMILES CACTVS 3.385 "O=CC[CH](NC(=O)Oc1ccccc1)c2ccccc2" L6C SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@@H](CC=O)NC(=O)Oc2ccccc2" L6C SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C(CC=O)NC(=O)Oc2ccccc2" # 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 L6C "SYSTEMATIC NAME" ACDLabs 12.01 "phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate" L6C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "phenyl 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 L6C "Create component" 2013-02-11 EBI L6C "Other modification" 2013-02-20 EBI L6C "Initial release" 2013-05-22 RCSB L6C "Modify descriptor" 2014-09-05 RCSB #