data_CYY # _chem_comp.id CYY _chem_comp.name 2-DEOXYSTREPTAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 162.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CYY _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 1QD3 _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 CYY C1 C1 C 0 1 N N R 8.865 0.191 -2.354 1.027 -0.322 1.229 C1 CYY 1 CYY C2 C2 C 0 1 N N N 9.841 0.671 -1.298 1.743 0.173 -0.028 C2 CYY 2 CYY C3 C3 C 0 1 N N S 9.102 1.076 -0.036 0.984 -0.302 -1.268 C3 CYY 3 CYY C4 C4 C 0 1 N N R 8.325 -0.083 0.590 -0.440 0.255 -1.239 C4 CYY 4 CYY C5 C5 C 0 1 N N S 7.439 -0.788 -0.463 -1.156 -0.240 0.018 C5 CYY 5 CYY C6 C6 C 0 1 N N S 8.066 -1.002 -1.847 -0.396 0.235 1.258 C6 CYY 6 CYY N1 N1 N 0 1 N N N 9.595 -0.184 -3.550 1.756 0.134 2.420 N1 CYY 7 CYY N3 N3 N 0 1 N N N 10.053 1.623 0.912 1.672 0.173 -2.476 N3 CYY 8 CYY O4 O4 O 0 1 N Y N 7.499 0.430 1.668 -1.149 -0.189 -2.397 O4 CYY 9 CYY O5 O5 O 0 1 N N N 6.909 -2.039 0.040 -2.486 0.281 0.045 O5 CYY 10 CYY O6 O6 O 0 1 N N N 7.052 -1.336 -2.789 -1.065 -0.227 2.433 O6 CYY 11 CYY H1 H1 H 0 1 N N N 8.165 1.002 -2.585 0.991 -1.411 1.221 H1 CYY 12 CYY H21 1H2 H 0 1 N N N 10.384 1.544 -1.688 1.780 1.262 -0.020 H21 CYY 13 CYY H22 2H2 H 0 1 N N N 10.580 -0.104 -1.052 2.758 -0.224 -0.049 H22 CYY 14 CYY H3 H3 H 0 1 N N N 8.302 1.779 -0.293 0.947 -1.392 -1.276 H3 CYY 15 CYY H4 H4 H 0 1 N N N 9.044 -0.789 1.014 -0.403 1.344 -1.231 H4 CYY 16 CYY H5 H5 H 0 1 N N N 6.562 -0.144 -0.617 -1.192 -1.329 0.010 H5 CYY 17 CYY H6 H6 H 0 1 N N N 8.730 -1.820 -1.808 -0.360 1.325 1.266 H6 CYY 18 CYY HN11 1HN1 H 0 0 N N N 9.496 -1.089 -3.916 2.685 -0.255 2.358 HN11 CYY 19 CYY HN12 2HN1 H 0 0 N N N 10.538 0.069 -3.645 1.856 1.134 2.333 HN12 CYY 20 CYY HN31 1HN3 H 0 0 N N N 10.981 1.306 0.909 2.602 -0.217 -2.453 HN31 CYY 21 CYY HN32 2HN3 H 0 0 N N N 10.074 2.592 1.061 1.200 -0.247 -3.262 HN32 CYY 22 CYY HO4 HO4 H 0 1 N N N 7.016 -0.290 2.056 -2.039 0.183 -2.340 HO4 CYY 23 CYY HO5 HO5 H 0 1 N N N 6.364 -2.472 -0.607 -2.901 -0.054 0.852 HO5 CYY 24 CYY HO6 HO6 H 0 1 N N N 6.876 -0.609 -3.408 -1.957 0.146 2.413 HO6 CYY 25 # 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 CYY C1 C2 SING N N 1 CYY C1 C6 SING N N 2 CYY C1 N1 SING N N 3 CYY C1 H1 SING N N 4 CYY C2 C3 SING N N 5 CYY C2 H21 SING N N 6 CYY C2 H22 SING N N 7 CYY C3 C4 SING N N 8 CYY C3 N3 SING N N 9 CYY C3 H3 SING N N 10 CYY C4 C5 SING N N 11 CYY C4 O4 SING N N 12 CYY C4 H4 SING N N 13 CYY C5 C6 SING N N 14 CYY C5 O5 SING N N 15 CYY C5 H5 SING N N 16 CYY C6 O6 SING N N 17 CYY C6 H6 SING N N 18 CYY N1 HN11 SING N N 19 CYY N1 HN12 SING N N 20 CYY N3 HN31 SING N N 21 CYY N3 HN32 SING N N 22 CYY O4 HO4 SING N N 23 CYY O5 HO5 SING N N 24 CYY O6 HO6 SING N N 25 # 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 CYY SMILES ACDLabs 10.04 "OC1C(N)CC(N)C(O)C1O" CYY SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O" CYY SMILES CACTVS 3.341 "N[CH]1C[CH](N)[CH](O)[CH](O)[CH]1O" CYY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N" CYY SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1N)O)O)O)N" CYY InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6-" CYY InChIKey InChI 1.03 DTFAJAKTSMLKAT-JDCCYXBGSA-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 CYY "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" CYY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,3R,4S,6R)-4,6-diaminocyclohexane-1,2,3-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CYY "Create component" 1999-07-08 RCSB CYY "Modify descriptor" 2011-06-04 RCSB #