data_HAH # _chem_comp.id HAH _chem_comp.name "(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-10-06 _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 251.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HAH _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 3EMQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 HAH C1 C1 C 0 1 N N R 13.705 5.616 3.438 1.040 -0.115 -0.456 C1 HAH 1 HAH N1 N1 N 0 1 N N N 12.663 4.549 3.179 -0.325 -0.080 0.086 N1 HAH 2 HAH C2 C2 C 0 1 N N S 15.122 5.247 2.963 1.934 0.822 0.359 C2 HAH 3 HAH O2 O2 O 0 1 N N N 15.531 3.980 3.442 1.580 2.180 0.089 O2 HAH 4 HAH C3 C3 C 0 1 N N S 16.110 6.330 3.293 3.392 0.578 -0.049 C3 HAH 5 HAH O3 O3 O 0 1 N N N 17.388 6.014 2.744 4.234 1.551 0.573 O3 HAH 6 HAH C4 C4 C 0 1 N N R 15.615 7.686 2.748 3.796 -0.824 0.414 C4 HAH 7 HAH O4 O4 O 0 1 N N N 16.519 8.706 3.140 5.060 -1.166 -0.160 O4 HAH 8 HAH C5 C5 C 0 1 N N N 14.398 7.920 3.221 2.766 -1.827 -0.015 C5 HAH 9 HAH C6 C6 C 0 1 N N N 13.345 7.031 2.957 1.566 -1.519 -0.390 C6 HAH 10 HAH C10 C10 C 0 1 N N N 12.090 4.476 1.702 -1.309 -0.448 -0.941 C10 HAH 11 HAH C11 C11 C 0 1 Y N N 10.601 4.510 1.678 -2.694 -0.402 -0.349 C11 HAH 12 HAH C12 C12 C 0 1 Y N N 9.840 4.178 0.484 -3.348 0.814 -0.208 C12 HAH 13 HAH O12 O12 O 0 1 N N N 10.468 3.789 -0.767 -2.740 1.963 -0.603 O12 HAH 14 HAH C13 C13 C 0 1 Y N N 8.440 4.218 0.477 -4.623 0.853 0.337 C13 HAH 15 HAH C14 C14 C 0 1 Y N N 7.771 4.579 1.647 -5.239 -0.317 0.738 C14 HAH 16 HAH C15 C15 C 0 1 Y N N 8.452 4.899 2.800 -4.585 -1.527 0.596 C15 HAH 17 HAH C16 C16 C 0 1 Y N N 9.897 4.860 2.808 -3.316 -1.570 0.048 C16 HAH 18 HAH H1 H1 H 0 1 N N N 13.708 5.649 4.537 1.025 0.214 -1.495 H1 HAH 19 HAH HN1 HN1 H 0 1 N N N 13.086 3.665 3.378 -0.407 -0.676 0.896 HN1 HAH 20 HAH H2 H2 H 0 1 N N N 15.089 5.165 1.867 1.808 0.615 1.422 H2 HAH 21 HAH HO2 HO2 H 0 1 N N N 15.623 3.379 2.712 2.109 2.828 0.573 HO2 HAH 22 HAH H3 H3 H 0 1 N N N 16.204 6.402 4.387 3.487 0.651 -1.132 H3 HAH 23 HAH HO3 HO3 H 0 1 N N N 17.319 5.944 1.799 5.172 1.455 0.358 HO3 HAH 24 HAH H4 H4 H 0 1 N N N 15.570 7.667 1.649 3.878 -0.836 1.501 H4 HAH 25 HAH HO4 HO4 H 0 1 N N N 16.721 8.613 4.064 5.380 -2.043 0.090 HO4 HAH 26 HAH H5 H5 H 0 1 N N N 14.216 8.803 3.815 3.044 -2.871 -0.012 H5 HAH 27 HAH H6 H6 H 0 1 N N N 12.413 7.302 2.483 0.902 -2.323 -0.671 H6 HAH 28 HAH H10 H10 H 0 1 N N N 12.470 5.338 1.135 -1.245 0.253 -1.773 H10 HAH 29 HAH H10A H10A H 0 0 N N N 12.416 3.525 1.256 -1.100 -1.457 -1.299 H10A HAH 30 HAH HO12 HO12 H 0 0 N N N 9.805 3.704 -1.442 -2.912 2.203 -1.523 HO12 HAH 31 HAH H13 H13 H 0 1 N N N 7.888 3.974 -0.418 -5.134 1.798 0.449 H13 HAH 32 HAH H14 H14 H 0 1 N N N 6.691 4.608 1.648 -6.231 -0.286 1.162 H14 HAH 33 HAH H15 H15 H 0 1 N N N 7.910 5.177 3.692 -5.068 -2.441 0.909 H15 HAH 34 HAH H16 H16 H 0 1 N N N 10.432 5.109 3.713 -2.809 -2.516 -0.065 H16 HAH 35 # 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 HAH C1 N1 SING N N 1 HAH C1 C2 SING N N 2 HAH C1 C6 SING N N 3 HAH N1 C10 SING N N 4 HAH C2 O2 SING N N 5 HAH C2 C3 SING N N 6 HAH C3 O3 SING N N 7 HAH C3 C4 SING N N 8 HAH C4 O4 SING N N 9 HAH C4 C5 SING N N 10 HAH C5 C6 DOUB N N 11 HAH C10 C11 SING N N 12 HAH C11 C12 DOUB Y N 13 HAH C11 C16 SING Y N 14 HAH C12 O12 SING N N 15 HAH C12 C13 SING Y N 16 HAH C13 C14 DOUB Y N 17 HAH C14 C15 SING Y N 18 HAH C15 C16 DOUB Y N 19 HAH C1 H1 SING N N 20 HAH N1 HN1 SING N N 21 HAH C2 H2 SING N N 22 HAH O2 HO2 SING N N 23 HAH C3 H3 SING N N 24 HAH O3 HO3 SING N N 25 HAH C4 H4 SING N N 26 HAH O4 HO4 SING N N 27 HAH C5 H5 SING N N 28 HAH C6 H6 SING N N 29 HAH C10 H10 SING N N 30 HAH C10 H10A SING N N 31 HAH O12 HO12 SING N N 32 HAH C13 H13 SING N N 33 HAH C14 H14 SING N N 34 HAH C15 H15 SING N N 35 HAH C16 H16 SING N N 36 # 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 HAH SMILES ACDLabs 10.04 "OC2C(NCc1ccccc1O)C=CC(O)C2O" HAH SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1C=C[C@@H](NCc2ccccc2O)[C@H](O)[C@H]1O" HAH SMILES CACTVS 3.341 "O[CH]1C=C[CH](NCc2ccccc2O)[CH](O)[CH]1O" HAH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CN[C@@H]2C=C[C@H]([C@@H]([C@H]2O)O)O)O" HAH SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)CNC2C=CC(C(C2O)O)O)O" HAH InChI InChI 1.03 "InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2/t9-,11-,12+,13+/m1/s1" HAH InChIKey InChI 1.03 IXUCFEUMPUFAGK-XEZLXBQYSA-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 HAH "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,6R)-6-[(2-hydroxybenzyl)amino]cyclohex-4-ene-1,2,3-triol" HAH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S,3R,6R)-6-[(2-hydroxyphenyl)methylamino]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 HAH "Create component" 2008-10-06 PDBJ HAH "Modify aromatic_flag" 2011-06-04 RCSB HAH "Modify descriptor" 2011-06-04 RCSB #