data_2CZ # _chem_comp.id 2CZ _chem_comp.name "N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _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 2013-09-20 _chem_comp.pdbx_modified_date 2013-10-25 _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 2CZ _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 4MSS _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 2CZ N1 N1 N 0 1 N N N 68.305 -9.264 2.775 -0.500 2.234 -0.325 N1 2CZ 1 2CZ C2 C2 C 0 1 N N N 67.593 -8.009 2.669 0.338 1.208 -0.985 C2 2CZ 2 2CZ N2 N2 N 0 1 N N N 69.059 -6.381 3.661 1.975 -0.484 -0.394 N2 2CZ 3 2CZ C3 C3 C 0 1 N N S 67.783 -7.044 3.788 0.640 0.037 -0.090 C3 2CZ 4 2CZ C4 C4 C 0 1 N N R 67.799 -7.697 5.173 -0.415 -1.060 -0.345 C4 2CZ 5 2CZ O4 O4 O 0 1 N N N 67.665 -6.708 6.171 0.089 -2.308 0.133 O4 2CZ 6 2CZ C5 C5 C 0 1 N N R 66.652 -8.642 5.408 -1.680 -0.773 0.323 C5 2CZ 7 2CZ O5 O5 O 0 1 N N N 66.659 -8.841 6.825 -2.589 -1.848 0.076 O5 2CZ 8 2CZ C6 C6 C 0 1 N N S 66.647 -9.968 4.648 -2.316 0.543 -0.173 C6 2CZ 9 2CZ O6 O6 O 0 1 N N N 65.551 -9.989 3.723 -3.703 0.565 0.168 O6 2CZ 10 2CZ C7 C7 C 0 1 N N N 67.813 -10.266 3.742 -1.610 1.694 0.491 C7 2CZ 11 2CZ C8 C8 C 0 1 N N N 69.168 -4.952 3.558 3.061 0.069 0.181 C8 2CZ 12 2CZ O8 O8 O 0 1 N N N 68.173 -4.259 3.509 2.934 0.998 0.951 O8 2CZ 13 2CZ C9 C9 C 0 1 N N N 70.550 -4.320 3.463 4.435 -0.467 -0.132 C9 2CZ 14 2CZ H02 H02 H 0 1 N N N 68.289 -9.691 1.871 0.068 2.872 0.213 H02 2CZ 15 2CZ H14 H14 H 0 1 N N N 67.920 -7.516 1.742 -0.183 0.847 -1.872 H14 2CZ 16 2CZ H03 H03 H 0 1 N N N 66.519 -8.238 2.603 1.277 1.666 -1.294 H03 2CZ 17 2CZ H04 H04 H 0 1 N N N 69.893 -6.933 3.644 2.077 -1.226 -1.010 H04 2CZ 18 2CZ H05 H05 H 0 1 N N N 66.974 -6.299 3.762 0.599 0.353 0.953 H05 2CZ 19 2CZ H06 H06 H 0 1 N N N 68.746 -8.242 5.297 -0.591 -1.138 -1.418 H06 2CZ 20 2CZ H07 H07 H 0 1 N N N 67.676 -7.118 7.028 -0.518 -3.051 0.009 H07 2CZ 21 2CZ H08 H08 H 0 1 N N N 65.727 -8.111 5.138 -1.505 -0.697 1.396 H08 2CZ 22 2CZ H09 H09 H 0 1 N N N 66.662 -7.998 7.264 -3.456 -1.732 0.488 H09 2CZ 23 2CZ H10 H10 H 0 1 N N N 66.540 -10.788 5.373 -2.203 0.619 -1.255 H10 2CZ 24 2CZ H11 H11 H 0 1 N N N 64.741 -9.810 4.187 -4.165 1.366 -0.115 H11 2CZ 25 2CZ H15 H15 H 0 1 N N N 67.534 -11.154 3.156 -1.211 1.357 1.447 H15 2CZ 26 2CZ H12 H12 H 0 1 N N N 68.662 -10.511 4.397 -2.331 2.490 0.674 H12 2CZ 27 2CZ H16 H16 H 0 1 N N N 70.449 -3.230 3.354 4.350 -1.294 -0.837 H16 2CZ 28 2CZ H13 H13 H 0 1 N N N 71.120 -4.545 4.377 5.042 0.325 -0.571 H13 2CZ 29 2CZ H01 H01 H 0 1 N N N 71.080 -4.728 2.590 4.905 -0.819 0.786 H01 2CZ 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 2CZ C2 N1 SING N N 1 2CZ C2 C3 SING N N 2 2CZ N1 C7 SING N N 3 2CZ C9 C8 SING N N 4 2CZ O8 C8 DOUB N N 5 2CZ C8 N2 SING N N 6 2CZ N2 C3 SING N N 7 2CZ O6 C6 SING N N 8 2CZ C7 C6 SING N N 9 2CZ C3 C4 SING N N 10 2CZ C6 C5 SING N N 11 2CZ C4 C5 SING N N 12 2CZ C4 O4 SING N N 13 2CZ C5 O5 SING N N 14 2CZ N1 H02 SING N N 15 2CZ C2 H14 SING N N 16 2CZ C2 H03 SING N N 17 2CZ N2 H04 SING N N 18 2CZ C3 H05 SING N N 19 2CZ C4 H06 SING N N 20 2CZ O4 H07 SING N N 21 2CZ C5 H08 SING N N 22 2CZ O5 H09 SING N N 23 2CZ C6 H10 SING N N 24 2CZ O6 H11 SING N N 25 2CZ C7 H15 SING N N 26 2CZ C7 H12 SING N N 27 2CZ C9 H16 SING N N 28 2CZ C9 H13 SING N N 29 2CZ C9 H01 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 2CZ SMILES ACDLabs 12.01 "O=C(NC1CNCC(O)C(O)C1O)C" 2CZ 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" 2CZ InChIKey InChI 1.03 RGHXJBVAPJFIEQ-RULNZFCNSA-N 2CZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O" 2CZ SMILES CACTVS 3.385 "CC(=O)N[CH]1CNC[CH](O)[CH](O)[CH]1O" 2CZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H]1CNC[C@@H]([C@H]([C@@H]1O)O)O" 2CZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1CNCC(C(C1O)O)O" # 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 2CZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]acetamide" 2CZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(3S,4R,5R,6S)-4,5,6-tris(oxidanyl)azepan-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 2CZ "Create component" 2013-09-20 RCSB 2CZ "Initial release" 2013-10-30 RCSB #