data_F34 # _chem_comp.id F34 _chem_comp.name "N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C8 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 204.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F34 _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 2W67 _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 F34 O8 O8 O 0 1 N N N -16.205 2.862 -3.501 2.838 -1.027 -1.123 O8 F34 1 F34 C8 C8 C 0 1 N N N -15.035 2.794 -3.851 3.031 -0.122 -0.340 C8 F34 2 F34 C9 C9 C 0 1 N N N -14.637 2.165 -5.169 4.427 0.405 -0.127 C9 F34 3 F34 N2 N2 N 0 1 N N N -14.038 3.318 -3.133 1.997 0.417 0.336 N2 F34 4 F34 C3 C3 C 0 1 N N S -14.160 3.960 -1.816 0.639 -0.091 0.125 C3 F34 5 F34 C4 C4 C 0 1 N N R -14.683 2.922 -0.858 -0.361 0.985 0.463 C4 F34 6 F34 O4 O4 O 0 1 N N N -13.530 2.141 -0.403 0.255 2.261 0.282 O4 F34 7 F34 C5 C5 C 0 1 N N R -15.327 3.480 0.384 -1.627 0.914 -0.413 C5 F34 8 F34 O5 O5 O 0 1 N N N -15.590 2.327 1.174 -2.671 1.660 0.217 O5 F34 9 F34 C6 C6 C 0 1 N N R -16.587 4.338 0.203 -2.103 -0.534 -0.621 C6 F34 10 F34 O6 O6 O 0 1 N N N -17.618 3.616 0.859 -3.466 -0.520 -1.048 O6 F34 11 F34 C7 C7 C 0 1 N N N -17.102 4.603 -1.218 -1.993 -1.343 0.648 C7 F34 12 F34 N1 N1 N 0 1 N N N -16.208 5.307 -2.139 -0.705 -2.063 0.620 N1 F34 13 F34 C2 C2 C 0 1 N N N -14.830 5.341 -1.668 0.396 -1.311 1.040 C2 F34 14 F34 H91C H91C H 0 0 N N N -14.540 2.948 -5.935 5.124 -0.146 -0.758 H91C F34 15 F34 H92C H92C H 0 0 N N N -13.674 1.646 -5.052 4.459 1.463 -0.388 H92C F34 16 F34 H93C H93C H 0 0 N N N -15.407 1.443 -5.478 4.707 0.280 0.919 H93C F34 17 F34 H2 H2 H 0 1 N N N -13.121 3.269 -3.529 2.151 1.141 0.963 H2 F34 18 F34 H3 H3 H 0 1 N N N -13.140 4.296 -1.577 0.519 -0.387 -0.918 H3 F34 19 F34 H4 H4 H 0 1 N N N -15.451 2.350 -1.400 -0.651 0.879 1.509 H4 F34 20 F34 H21C H21C H 0 0 N N N -14.822 5.630 -0.607 1.283 -1.944 1.032 H21C F34 21 F34 H22C H22C H 0 0 N N N -14.270 6.069 -2.273 0.220 -0.962 2.058 H22C F34 22 F34 HA HA H 0 1 N N N -12.952 1.972 -1.138 -0.324 3.009 0.480 HA F34 23 F34 H5 H5 H 0 1 N N N -14.646 4.213 0.840 -1.411 1.358 -1.385 H5 F34 24 F34 HB HB H 0 1 N N N -15.649 1.564 0.611 -3.503 1.663 -0.274 HB F34 25 F34 H6 H6 H 0 1 N N N -16.319 5.333 0.588 -1.493 -1.002 -1.393 H6 F34 26 F34 HC HC H 0 1 N N N -17.368 3.455 1.761 -3.840 -1.399 -1.201 HC F34 27 F34 H71C H71C H 0 0 N N N -17.317 3.623 -1.668 -2.025 -0.679 1.512 H71C F34 28 F34 H72C H72C H 0 0 N N N -17.965 5.273 -1.089 -2.814 -2.058 0.701 H72C F34 29 F34 H1 H1 H 0 1 N N N -16.229 4.836 -3.021 -0.765 -2.932 1.130 H1 F34 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 F34 O8 C8 DOUB N N 1 F34 C8 C9 SING N N 2 F34 C8 N2 SING N N 3 F34 N2 C3 SING N N 4 F34 C3 C4 SING N N 5 F34 C3 C2 SING N N 6 F34 C4 O4 SING N N 7 F34 C4 C5 SING N N 8 F34 C5 O5 SING N N 9 F34 C5 C6 SING N N 10 F34 C6 O6 SING N N 11 F34 C6 C7 SING N N 12 F34 C7 N1 SING N N 13 F34 N1 C2 SING N N 14 F34 C9 H91C SING N N 15 F34 C9 H92C SING N N 16 F34 C9 H93C SING N N 17 F34 N2 H2 SING N N 18 F34 C3 H3 SING N N 19 F34 C4 H4 SING N N 20 F34 C2 H21C SING N N 21 F34 C2 H22C SING N N 22 F34 O4 HA SING N N 23 F34 C5 H5 SING N N 24 F34 O5 HB SING N N 25 F34 C6 H6 SING N N 26 F34 O6 HC SING N N 27 F34 C7 H71C SING N N 28 F34 C7 H72C SING N N 29 F34 N1 H1 SING N N 30 # 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 F34 SMILES ACDLabs 10.04 "O=C(NC1CNCC(O)C(O)C1O)C" F34 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O" F34 SMILES CACTVS 3.352 "CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O" F34 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N[C@H]1CNC[C@H]([C@H]([C@@H]1O)O)O" F34 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC1CNCC(C(C1O)O)O" F34 InChI InChI 1.03 "InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6+,7+,8+/m0/s1" F34 InChIKey InChI 1.03 RGHXJBVAPJFIEQ-LXGUWJNJSA-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 F34 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide" F34 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]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 F34 "Create component" 2008-12-17 EBI F34 "Modify descriptor" 2011-06-04 RCSB #