data_GOO # _chem_comp.id GOO _chem_comp.name "(1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-25 _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 163.172 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GOO _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 3DX4 _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 GOO C7 C7 C 0 1 N N N 28.889 66.002 6.306 3.321 -0.685 -0.027 C7 GOO 1 GOO O6 O6 O 0 1 N N N 29.439 66.115 7.631 2.183 -0.178 0.674 O6 GOO 2 GOO C1 C1 C 0 1 N N R 30.867 65.932 7.653 1.070 0.127 -0.169 C1 GOO 3 GOO C2 C2 C 0 1 N N R 31.614 67.185 7.150 0.123 -1.088 -0.255 C2 GOO 4 GOO O2 O2 O 0 1 N N N 31.644 67.324 5.729 -0.469 -1.169 -1.553 O2 GOO 5 GOO C3 C3 C 0 1 N N R 33.009 66.945 7.727 -0.957 -0.805 0.818 C3 GOO 6 GOO O3 O3 O 0 1 N N N 33.725 65.950 6.961 -2.166 -1.505 0.517 O3 GOO 7 GOO C4 C4 C 0 1 N N R 32.710 66.407 9.149 -1.165 0.726 0.697 C4 GOO 8 GOO O4 O4 O 0 1 N N N 33.582 65.331 9.528 -2.030 1.028 -0.398 O4 GOO 9 GOO C5 C5 C 0 1 N N S 31.229 65.978 9.114 0.251 1.280 0.437 C5 GOO 10 GOO N5 N5 N 0 1 N N N 31.147 64.642 9.764 0.185 2.402 -0.510 N5 GOO 11 GOO H7 H7 H 0 1 N N N 27.791 65.973 6.365 4.122 -0.892 0.683 H7 GOO 12 GOO H7A H7A H 0 1 N N N 29.201 66.869 5.705 3.048 -1.604 -0.545 H7A GOO 13 GOO H7B H7B H 0 1 N N N 29.255 65.078 5.835 3.660 0.055 -0.752 H7B GOO 14 GOO H1 H1 H 0 1 N N N 31.115 65.033 7.070 1.420 0.400 -1.165 H1 GOO 15 GOO H2 H2 H 0 1 N N N 31.131 68.122 7.463 0.661 -2.007 -0.022 H2 GOO 16 GOO HO2 HO2 H 0 1 N N N 31.651 68.246 5.501 -1.074 -1.916 -1.663 HO2 GOO 17 GOO H3 H3 H 0 1 N N N 33.637 67.848 7.716 -0.594 -1.068 1.811 H3 GOO 18 GOO HO3 HO3 H 0 1 N N N 33.882 66.278 6.083 -2.874 -1.361 1.159 HO3 GOO 19 GOO H4 H4 H 0 1 N N N 32.891 67.176 9.914 -1.570 1.130 1.625 H4 GOO 20 GOO HO4 HO4 H 0 1 N N N 33.775 64.796 8.767 -2.918 0.653 -0.314 HO4 GOO 21 GOO H5 H5 H 0 1 N N N 30.540 66.652 9.643 0.702 1.607 1.373 H5 GOO 22 GOO HN5 HN5 H 0 1 N N N 31.129 63.930 9.062 -0.349 3.167 -0.127 HN5 GOO 23 GOO HN5A HN5A H 0 0 N N N 31.944 64.509 10.353 1.110 2.705 -0.776 HN5A GOO 24 # 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 GOO C7 O6 SING N N 1 GOO C7 H7 SING N N 2 GOO C7 H7A SING N N 3 GOO C7 H7B SING N N 4 GOO O6 C1 SING N N 5 GOO C2 C1 SING N N 6 GOO C1 C5 SING N N 7 GOO C1 H1 SING N N 8 GOO O2 C2 SING N N 9 GOO C2 C3 SING N N 10 GOO C2 H2 SING N N 11 GOO O2 HO2 SING N N 12 GOO O3 C3 SING N N 13 GOO C3 C4 SING N N 14 GOO C3 H3 SING N N 15 GOO O3 HO3 SING N N 16 GOO C5 C4 SING N N 17 GOO C4 O4 SING N N 18 GOO C4 H4 SING N N 19 GOO O4 HO4 SING N N 20 GOO C5 N5 SING N N 21 GOO C5 H5 SING N N 22 GOO N5 HN5 SING N N 23 GOO N5 HN5A SING N N 24 # 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 GOO SMILES ACDLabs 10.04 "OC1C(N)C(OC)C(O)C1O" GOO SMILES_CANONICAL CACTVS 3.341 "CO[C@@H]1[C@@H](N)[C@@H](O)[C@@H](O)[C@H]1O" GOO SMILES CACTVS 3.341 "CO[CH]1[CH](N)[CH](O)[CH](O)[CH]1O" GOO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)N" GOO SMILES "OpenEye OEToolkits" 1.5.0 "COC1C(C(C(C1O)O)O)N" GOO InChI InChI 1.03 "InChI=1S/C6H13NO4/c1-11-6-2(7)3(8)4(9)5(6)10/h2-6,8-10H,7H2,1H3/t2-,3+,4+,5+,6+/m0/s1" GOO InChIKey InChI 1.03 NLCVJSNNNWJBCS-YDMGZANHSA-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 GOO "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol" GOO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,3R,4S,5R)-4-amino-5-methoxy-cyclopentane-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 GOO "Create component" 2008-07-25 RCSB GOO "Modify descriptor" 2011-06-04 RCSB #