data_DHH # _chem_comp.id DHH _chem_comp.name "(S)-2-AMINO-7,7-DIHYDROXYHEPTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-06-15 _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 177.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DHH _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 1T5F _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 DHH NP1 NP1 N 0 1 N N N 88.570 43.842 -6.292 2.465 1.810 0.173 NP1 DHH 1 DHH C02 C02 C 0 1 N N S 88.375 43.924 -7.806 2.353 0.378 0.479 C02 DHH 2 DHH C03 C03 C 0 1 N N N 88.826 45.229 -8.385 3.580 -0.341 -0.022 C03 DHH 3 DHH O04 O04 O 0 1 N N N 88.968 45.482 -9.561 3.902 -1.545 0.475 O04 DHH 4 DHH O05 O05 O 0 1 N N N 88.960 46.131 -7.417 4.273 0.168 -0.870 O05 DHH 5 DHH C06 C06 C 0 1 N N N 86.873 43.520 -8.144 1.111 -0.195 -0.207 C06 DHH 6 DHH C07 C07 C 0 1 N N N 85.927 44.767 -8.239 -0.143 0.446 0.390 C07 DHH 7 DHH C08 C08 C 0 1 N N N 84.526 44.226 -8.556 -1.385 -0.126 -0.296 C08 DHH 8 DHH C09 C09 C 0 1 N N N 83.555 44.991 -7.706 -2.639 0.515 0.301 C09 DHH 9 DHH C10 C10 C 0 1 N N N 82.114 44.839 -8.150 -3.881 -0.057 -0.385 C10 DHH 10 DHH O1 O1 O 0 1 N N N 81.664 45.975 -8.849 -3.990 -1.451 -0.087 O1 DHH 11 DHH O2 O2 O 0 1 N N N 81.836 43.837 -9.122 -5.044 0.624 0.090 O2 DHH 12 DHH HP11 1HP1 H 0 0 N N N 88.262 42.952 -5.897 2.542 1.887 -0.830 HP11 DHH 13 DHH HP12 2HP1 H 0 0 N N N 88.114 44.624 -5.823 1.585 2.231 0.430 HP12 DHH 14 DHH H02 H02 H 0 1 N N N 89.043 43.191 -8.314 2.267 0.242 1.557 H02 DHH 15 DHH H04 H04 H 0 1 N N N 89.254 46.310 -9.928 4.689 -2.006 0.154 H04 DHH 16 DHH H061 1H06 H 0 0 N N N 86.821 42.904 -9.072 1.155 0.020 -1.275 H061 DHH 17 DHH H062 2H06 H 0 0 N N N 86.482 42.773 -7.413 1.076 -1.273 -0.054 H062 DHH 18 DHH H071 1H07 H 0 0 N N N 85.956 45.413 -7.331 -0.187 0.232 1.458 H071 DHH 19 DHH H072 2H07 H 0 0 N N N 86.279 45.534 -8.966 -0.108 1.525 0.237 H072 DHH 20 DHH H081 1H08 H 0 0 N N N 84.278 44.262 -9.642 -1.341 0.088 -1.364 H081 DHH 21 DHH H082 2H08 H 0 0 N N N 84.444 43.121 -8.427 -1.420 -1.205 -0.143 H082 DHH 22 DHH H091 1H09 H 0 0 N N N 83.668 44.715 -6.631 -2.683 0.301 1.369 H091 DHH 23 DHH H092 2H09 H 0 0 N N N 83.840 46.067 -7.652 -2.604 1.594 0.148 H092 DHH 24 DHH H10 H10 H 0 1 N N N 81.632 44.614 -7.170 -3.795 0.078 -1.463 H10 DHH 25 DHH HO1 HO1 H 0 1 N N N 80.760 45.879 -9.127 -4.063 -1.526 0.874 HO1 DHH 26 DHH HO2 HO2 H 0 1 N N N 80.932 43.741 -9.400 -5.802 0.234 -0.366 HO2 DHH 27 # 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 DHH NP1 C02 SING N N 1 DHH NP1 HP11 SING N N 2 DHH NP1 HP12 SING N N 3 DHH C02 C03 SING N N 4 DHH C02 C06 SING N N 5 DHH C02 H02 SING N N 6 DHH C03 O04 SING N N 7 DHH C03 O05 DOUB N N 8 DHH O04 H04 SING N N 9 DHH C06 C07 SING N N 10 DHH C06 H061 SING N N 11 DHH C06 H062 SING N N 12 DHH C07 C08 SING N N 13 DHH C07 H071 SING N N 14 DHH C07 H072 SING N N 15 DHH C08 C09 SING N N 16 DHH C08 H081 SING N N 17 DHH C08 H082 SING N N 18 DHH C09 C10 SING N N 19 DHH C09 H091 SING N N 20 DHH C09 H092 SING N N 21 DHH C10 O1 SING N N 22 DHH C10 O2 SING N N 23 DHH C10 H10 SING N N 24 DHH O1 HO1 SING N N 25 DHH O2 HO2 SING N N 26 # 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 DHH SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCC(O)O" DHH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCCC(O)O)C(O)=O" DHH SMILES CACTVS 3.341 "N[CH](CCCCC(O)O)C(O)=O" DHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCC(O)O)C[C@@H](C(=O)O)N" DHH SMILES "OpenEye OEToolkits" 1.5.0 "C(CCC(O)O)CC(C(=O)O)N" DHH InChI InChI 1.03 "InChI=1S/C7H15NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5-6,9-10H,1-4,8H2,(H,11,12)/t5-/m0/s1" DHH InChIKey InChI 1.03 KSOGSUKZGWOZJN-YFKPBYRVSA-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 DHH "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-7,7-dihydroxyheptanoic acid" DHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-7,7-dihydroxy-heptanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DHH "Create component" 2004-06-15 RCSB DHH "Modify descriptor" 2011-06-04 RCSB #