data_JHS # _chem_comp.id JHS _chem_comp.name "N-[(4-phenyloxan-4-yl)methyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-10 _chem_comp.pdbx_modified_date 2018-10-05 _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 233.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JHS _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 5QEA _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 JHS C10 C1 C 0 1 N N N -25.398 32.842 -9.328 -2.300 -1.460 1.209 C10 JHS 1 JHS C13 C2 C 0 1 Y N N -28.325 29.455 -8.688 1.884 -0.729 1.127 C13 JHS 2 JHS C15 C3 C 0 1 Y N N -27.625 27.635 -7.355 3.932 -0.159 0.026 C15 JHS 3 JHS C17 C4 C 0 1 Y N N -26.059 28.938 -8.612 1.882 -0.206 -1.209 C17 JHS 4 JHS C01 C5 C 0 1 N N N -25.722 27.300 -13.308 -0.727 3.981 0.891 C01 JHS 5 JHS C02 C6 C 0 1 N N N -26.425 28.587 -12.962 -1.072 2.831 -0.020 C02 JHS 6 JHS O03 O1 O 0 1 N N N -27.259 29.047 -13.722 -1.731 3.026 -1.020 O03 JHS 7 JHS N04 N1 N 0 1 N N N -26.114 29.266 -11.763 -0.649 1.586 0.277 N04 JHS 8 JHS C05 C7 C 0 1 N N N -26.758 30.407 -11.500 -0.985 0.468 -0.609 C05 JHS 9 JHS C06 C8 C 0 1 N N N -26.722 30.885 -10.131 -0.289 -0.801 -0.113 C06 JHS 10 JHS C07 C9 C 0 1 N N N -27.818 31.977 -10.127 -0.597 -1.960 -1.066 C07 JHS 11 JHS C08 C10 C 0 1 N N N -27.590 33.150 -9.197 -2.103 -2.235 -1.052 C08 JHS 12 JHS O09 O2 O 0 1 N N N -26.449 32.956 -8.519 -2.520 -2.526 0.283 O09 JHS 13 JHS C11 C11 C 0 1 N N N -25.348 31.514 -9.947 -0.802 -1.155 1.286 C11 JHS 14 JHS C12 C12 C 0 1 Y N N -27.032 29.746 -9.107 1.200 -0.572 -0.064 C12 JHS 15 JHS C14 C13 C 0 1 Y N N -28.608 28.435 -7.827 3.250 -0.520 1.173 C14 JHS 16 JHS C16 C14 C 0 1 Y N N -26.324 27.896 -7.746 3.249 -0.008 -1.166 C16 JHS 17 JHS H102 H1 H 0 0 N N N -24.478 33.002 -8.746 -2.836 -0.572 0.875 H102 JHS 18 JHS H101 H2 H 0 0 N N N -25.469 33.604 -10.118 -2.662 -1.754 2.195 H101 JHS 19 JHS H131 H3 H 0 0 N N N -29.139 30.061 -9.059 1.351 -1.011 2.023 H131 JHS 20 JHS H151 H4 H 0 0 N N N -27.850 26.814 -6.690 4.999 0.006 0.062 H151 JHS 21 JHS H171 H5 H 0 0 N N N -25.036 29.118 -8.908 1.348 -0.088 -2.141 H171 JHS 22 JHS H012 H6 H 0 0 N N N -26.091 26.929 -14.275 0.218 4.424 0.575 H012 JHS 23 JHS H013 H7 H 0 0 N N N -24.639 27.480 -13.374 -1.515 4.733 0.841 H013 JHS 24 JHS H011 H8 H 0 0 N N N -25.922 26.551 -12.527 -0.635 3.619 1.914 H011 JHS 25 JHS H041 H9 H 0 0 N N N -25.431 28.903 -11.129 -0.123 1.431 1.076 H041 JHS 26 JHS H051 H10 H 0 0 N N N -26.319 31.190 -12.136 -2.064 0.315 -0.607 H051 JHS 27 JHS H052 H11 H 0 0 N N N -27.814 30.262 -11.773 -0.652 0.694 -1.621 H052 JHS 28 JHS H072 H12 H 0 0 N N N -27.902 32.372 -11.150 -0.285 -1.694 -2.076 H072 JHS 29 JHS H071 H13 H 0 0 N N N -28.766 31.500 -9.839 -0.061 -2.852 -0.741 H071 JHS 30 JHS H081 H14 H 0 0 N N N -27.517 34.077 -9.784 -2.637 -1.356 -1.416 H081 JHS 31 JHS H082 H15 H 0 0 N N N -28.430 33.229 -8.491 -2.324 -3.086 -1.696 H082 JHS 32 JHS H111 H16 H 0 0 N N N -24.744 30.853 -9.308 -0.636 -0.313 1.958 H111 JHS 33 JHS H112 H17 H 0 0 N N N -24.871 31.606 -10.934 -0.270 -2.030 1.658 H112 JHS 34 JHS H141 H18 H 0 0 N N N -29.629 28.265 -7.519 3.783 -0.637 2.105 H141 JHS 35 JHS H161 H19 H 0 0 N N N -25.515 27.284 -7.374 3.784 0.265 -2.064 H161 JHS 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 JHS O03 C02 DOUB N N 1 JHS C01 C02 SING N N 2 JHS C02 N04 SING N N 3 JHS N04 C05 SING N N 4 JHS C05 C06 SING N N 5 JHS C06 C07 SING N N 6 JHS C06 C11 SING N N 7 JHS C06 C12 SING N N 8 JHS C07 C08 SING N N 9 JHS C11 C10 SING N N 10 JHS C10 O09 SING N N 11 JHS C08 O09 SING N N 12 JHS C12 C13 DOUB Y N 13 JHS C12 C17 SING Y N 14 JHS C13 C14 SING Y N 15 JHS C17 C16 DOUB Y N 16 JHS C14 C15 DOUB Y N 17 JHS C16 C15 SING Y N 18 JHS C10 H102 SING N N 19 JHS C10 H101 SING N N 20 JHS C13 H131 SING N N 21 JHS C15 H151 SING N N 22 JHS C17 H171 SING N N 23 JHS C01 H012 SING N N 24 JHS C01 H013 SING N N 25 JHS C01 H011 SING N N 26 JHS N04 H041 SING N N 27 JHS C05 H051 SING N N 28 JHS C05 H052 SING N N 29 JHS C07 H072 SING N N 30 JHS C07 H071 SING N N 31 JHS C08 H081 SING N N 32 JHS C08 H082 SING N N 33 JHS C11 H111 SING N N 34 JHS C11 H112 SING N N 35 JHS C14 H141 SING N N 36 JHS C16 H161 SING N N 37 # 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 JHS SMILES ACDLabs 12.01 "C1OCCC(CNC(C)=O)(C1)c2ccccc2" JHS InChI InChI 1.03 "InChI=1S/C14H19NO2/c1-12(16)15-11-14(7-9-17-10-8-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,15,16)" JHS InChIKey InChI 1.03 NGIANCGROXYCRZ-UHFFFAOYSA-N JHS SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCC1(CCOCC1)c2ccccc2" JHS SMILES CACTVS 3.385 "CC(=O)NCC1(CCOCC1)c2ccccc2" JHS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC1(CCOCC1)c2ccccc2" JHS SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC1(CCOCC1)c2ccccc2" # 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 JHS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(4-phenyloxan-4-yl)methyl]acetamide" JHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-phenyloxan-4-yl)methyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JHS "Create component" 2018-09-10 RCSB JHS "Initial release" 2018-10-10 RCSB #