data_ACI # _chem_comp.id ACI _chem_comp.name 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 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 1999-07-08 _chem_comp.pdbx_modified_date 2012-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces CMN _chem_comp.formula_weight 175.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ACI _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 ? _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 ACI C1 C1 C 0 1 N N S 45.706 85.540 43.876 -0.626 1.582 -0.178 C1 ACI 1 ACI C2 C2 C 0 1 N N S 44.346 85.670 43.227 -1.505 0.410 -0.620 C2 ACI 2 ACI C3 C3 C 0 1 N N S 43.524 86.635 44.036 -1.103 -0.830 0.189 C3 ACI 3 ACI C4 C4 C 0 1 N N R 43.277 86.027 45.405 0.310 -1.242 -0.228 C4 ACI 4 ACI C5 C5 C 0 1 N N N 44.465 85.579 46.002 1.225 -0.053 -0.199 C5 ACI 5 ACI C6 C6 C 0 1 N N N 44.313 84.608 47.136 2.711 -0.306 -0.190 C6 ACI 6 ACI C7 C7 C 0 1 N N N 45.619 85.281 45.257 0.818 1.175 -0.181 C7 ACI 7 ACI N1 N1 N 0 1 N N N 46.415 86.791 43.667 -1.012 1.996 1.178 N1 ACI 8 ACI O2 O2 O 0 1 N N N 44.481 86.110 41.884 -2.878 0.720 -0.373 O2 ACI 9 ACI O3 O3 O 0 1 N N N 42.273 86.952 43.418 -2.015 -1.896 -0.083 O3 ACI 10 ACI O4 O4 O 0 1 N N N 42.533 86.890 46.288 0.798 -2.238 0.673 O4 ACI 11 ACI O6 O6 O 0 1 N N N 43.950 83.284 46.740 3.406 0.943 -0.161 O6 ACI 12 ACI H1 H1 H 0 1 N N N 46.253 84.726 43.377 -0.767 2.419 -0.862 H1 ACI 13 ACI H2 H2 H 0 1 N N N 43.854 84.686 43.248 -1.354 0.220 -1.682 H2 ACI 14 ACI H3 H3 H 0 1 N N N 44.107 87.558 44.171 -1.117 -0.593 1.253 H3 ACI 15 ACI H4 H4 H 0 1 N N N 42.650 85.141 45.229 0.284 -1.653 -1.237 H4 ACI 16 ACI H61 H61 H 0 1 N N N 45.271 84.555 47.673 2.975 -0.889 0.693 H61 ACI 17 ACI H62 H62 H 0 1 N N N 43.534 84.990 47.813 2.992 -0.857 -1.087 H62 ACI 18 ACI H7 H7 H 0 1 N N N 46.466 84.839 45.760 1.565 1.956 -0.169 H7 ACI 19 ACI HN11 HN11 H 0 0 N N N 47.321 86.735 44.087 -0.446 2.770 1.495 HN11 ACI 20 ACI HN12 HN12 H 0 0 N N N 46.512 86.959 42.686 -1.994 2.225 1.220 HN12 ACI 21 ACI HO2 HO2 H 0 1 N N N 43.621 86.188 41.488 -3.194 1.505 -0.842 HO2 ACI 22 ACI HO3 HO3 H 0 1 N N N 41.794 87.562 43.966 -1.819 -2.713 0.397 HO3 ACI 23 ACI HO4 HO4 H 0 1 N N N 42.410 86.458 47.125 1.691 -2.549 0.470 HO4 ACI 24 ACI HO6 HO6 H 0 1 N N N 43.874 82.732 47.510 4.369 0.857 -0.154 HO6 ACI 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 ACI C1 C2 SING N N 1 ACI C1 C7 SING N N 2 ACI C1 N1 SING N N 3 ACI C1 H1 SING N N 4 ACI C2 C3 SING N N 5 ACI C2 O2 SING N N 6 ACI C2 H2 SING N N 7 ACI C3 C4 SING N N 8 ACI C3 O3 SING N N 9 ACI C3 H3 SING N N 10 ACI C4 C5 SING N N 11 ACI C4 O4 SING N N 12 ACI C4 H4 SING N N 13 ACI C5 C6 SING N N 14 ACI C5 C7 DOUB N N 15 ACI C6 O6 SING N N 16 ACI C6 H61 SING N N 17 ACI C6 H62 SING N N 18 ACI C7 H7 SING N N 19 ACI N1 HN11 SING N N 20 ACI N1 HN12 SING N N 21 ACI O2 HO2 SING N N 22 ACI O3 HO3 SING N N 23 ACI O4 HO4 SING N N 24 ACI 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 ACI SMILES ACDLabs 12.01 "OC1C(N)C=C(C(O)C1O)CO" ACI InChI InChI 1.03 "InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1" ACI InChIKey InChI 1.03 XPHOBMULWMGEBA-VZFHVOOUSA-N ACI SMILES_CANONICAL CACTVS 3.370 "N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O" ACI SMILES CACTVS 3.370 "N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O" ACI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO" ACI SMILES "OpenEye OEToolkits" 1.7.6 "C1=C(C(C(C(C1N)O)O)O)CO" # 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 ACI "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol" ACI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S,2S,3R,6S)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-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 ACI "Create component" 1999-07-08 RCSB ACI "Modify descriptor" 2011-06-04 RCSB ACI "Modify linking type" 2012-12-21 RCSB #