data_FXY # _chem_comp.id FXY _chem_comp.name 1-METHYLHEPTYLFORMAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-1-METHYLHEPTYLFORMAMIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-07-25 _chem_comp.pdbx_modified_date 2020-06-17 _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 157.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1U3W _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 FXY O10 O10 O 0 1 N N N -51.550 -59.937 45.085 1.504 -0.671 -3.581 O10 FXY 1 FXY C9 C9 C 0 1 N N N -50.567 -59.192 45.216 1.457 0.422 -3.060 C9 FXY 2 FXY N8 N8 N 0 1 N N N -49.340 -59.540 45.061 0.422 0.742 -2.258 N8 FXY 3 FXY C1 C1 C 0 1 N N R -48.972 -60.938 44.780 -0.645 -0.231 -2.016 C1 FXY 4 FXY C25 C25 C 0 1 N N N -48.390 -61.465 46.084 -1.740 -0.059 -3.070 C25 FXY 5 FXY C2 C2 C 0 1 N N N -47.926 -60.845 43.677 -1.237 -0.003 -0.624 C2 FXY 6 FXY C3 C3 C 0 1 N N N -47.482 -62.193 43.143 -0.141 -0.175 0.429 C3 FXY 7 FXY C4 C4 C 0 1 N N N -46.790 -61.929 41.814 -0.733 0.052 1.822 C4 FXY 8 FXY C5 C5 C 0 1 N N N -45.500 -62.707 41.673 0.362 -0.119 2.876 C5 FXY 9 FXY C6 C6 C 0 1 N N N -45.062 -62.649 40.217 -0.229 0.108 4.268 C6 FXY 10 FXY C7 C7 C 0 1 N N N -43.607 -62.265 40.037 0.865 -0.063 5.322 C7 FXY 11 FXY H9 H9 H 0 1 N N N -50.800 -58.149 45.489 2.244 1.140 -3.238 H9 FXY 12 FXY HN8 HN8 H 0 1 N N N -48.697 -58.754 45.155 0.384 1.617 -1.841 HN8 FXY 13 FXY H1 H1 H 0 1 N N N -49.800 -61.609 44.453 -0.237 -1.239 -2.077 H1 FXY 14 FXY H251 1H25 H 0 0 N N N -49.068 -61.345 46.961 -2.148 0.949 -3.009 H251 FXY 15 FXY H252 2H25 H 0 0 N N N -48.111 -62.523 45.871 -1.319 -0.221 -4.062 H252 FXY 16 FXY H253 3H25 H 0 0 N N N -47.551 -60.850 46.484 -2.535 -0.783 -2.890 H253 FXY 17 FXY H21 1H2 H 0 1 N N N -47.048 -60.248 44.017 -2.031 -0.727 -0.444 H21 FXY 18 FXY H22 2H2 H 0 1 N N N -48.286 -60.192 42.848 -1.645 1.005 -0.563 H22 FXY 19 FXY H31 1H3 H 0 1 N N N -48.313 -62.932 43.068 0.652 0.549 0.249 H31 FXY 20 FXY H32 2H3 H 0 1 N N N -46.851 -62.765 43.862 0.266 -1.184 0.368 H32 FXY 21 FXY H41 1H4 H 0 1 N N N -46.621 -60.838 41.658 -1.527 -0.672 2.002 H41 FXY 22 FXY H42 2H4 H 0 1 N N N -47.475 -62.127 40.957 -1.141 1.061 1.883 H42 FXY 23 FXY H51 1H5 H 0 1 N N N -45.585 -63.751 42.054 1.156 0.604 2.696 H51 FXY 24 FXY H52 2H5 H 0 1 N N N -44.708 -62.354 42.374 0.769 -1.128 2.815 H52 FXY 25 FXY H61 1H6 H 0 1 N N N -45.725 -61.969 39.633 -1.024 -0.616 4.448 H61 FXY 26 FXY H62 2H6 H 0 1 N N N -45.282 -63.612 39.700 -0.637 1.117 4.329 H62 FXY 27 FXY H71 1H7 H 0 1 N N N -42.944 -62.945 40.621 0.444 0.098 6.314 H71 FXY 28 FXY H72 2H7 H 0 1 N N N -43.286 -62.222 38.970 1.273 -1.072 5.261 H72 FXY 29 FXY H73 3H7 H 0 1 N N N -43.386 -61.302 40.554 1.659 0.660 5.142 H73 FXY 30 # # 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 FXY O10 C9 DOUB N N 1 FXY C9 N8 SING N N 2 FXY C9 H9 SING N N 3 FXY N8 C1 SING N N 4 FXY N8 HN8 SING N N 5 FXY C1 C25 SING N N 6 FXY C1 C2 SING N N 7 FXY C1 H1 SING N N 8 FXY C25 H251 SING N N 9 FXY C25 H252 SING N N 10 FXY C25 H253 SING N N 11 FXY C2 C3 SING N N 12 FXY C2 H21 SING N N 13 FXY C2 H22 SING N N 14 FXY C3 C4 SING N N 15 FXY C3 H31 SING N N 16 FXY C3 H32 SING N N 17 FXY C4 C5 SING N N 18 FXY C4 H41 SING N N 19 FXY C4 H42 SING N N 20 FXY C5 C6 SING N N 21 FXY C5 H51 SING N N 22 FXY C5 H52 SING N N 23 FXY C6 C7 SING N N 24 FXY C6 H61 SING N N 25 FXY C6 H62 SING N N 26 FXY C7 H71 SING N N 27 FXY C7 H72 SING N N 28 FXY C7 H73 SING N N 29 # # 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 FXY SMILES ACDLabs 10.04 "O=CNC(CCCCCC)C" FXY SMILES_CANONICAL CACTVS 3.341 "CCCCCC[C@@H](C)NC=O" FXY SMILES CACTVS 3.341 "CCCCCC[CH](C)NC=O" FXY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC[C@@H](C)NC=O" FXY SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCC(C)NC=O" FXY InChI InChI 1.03 "InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1" FXY InChIKey InChI 1.03 YWFHDUFNGSJLTL-SECBINFHSA-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 FXY "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1R)-1-methylheptyl]formamide" FXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-octan-2-yl]methanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXY "Create component" 2004-07-25 RCSB FXY "Modify descriptor" 2011-06-04 RCSB FXY "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id FXY _pdbx_chem_comp_synonyms.name N-1-METHYLHEPTYLFORMAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##