data_AXZ # _chem_comp.id AXZ _chem_comp.name "2-{[dihydroxy(4-aminoethylphenyl)-{4}-sulfanyl]amino}-3-hydroxypropanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N2 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-05 _chem_comp.pdbx_modified_date 2014-04-25 _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 290.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4CS4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AXZ O2S O2S O 0 1 N N N -16.336 17.014 16.926 1.028 1.612 -0.456 O2S AXZ 1 AXZ S S S 0 1 N N N -16.794 16.589 18.284 0.774 0.480 0.731 S AXZ 2 AXZ O1S O1S O 0 1 N N N -16.127 15.331 18.764 0.519 -0.652 1.918 O1S AXZ 3 AXZ C1 C1 C 0 1 Y N N -16.347 17.884 19.398 -0.979 0.404 0.283 C1 AXZ 4 AXZ C2 C2 C 0 1 Y N N -15.281 18.670 19.113 -1.886 1.249 0.894 C2 AXZ 5 AXZ C6 C6 C 0 1 Y N N -17.176 18.085 20.631 -1.409 -0.495 -0.675 C6 AXZ 6 AXZ C5 C5 C 0 1 Y N N -16.855 19.064 21.492 -2.747 -0.553 -1.018 C5 AXZ 7 AXZ C4 C4 C 0 1 Y N N -15.664 19.938 21.208 -3.655 0.288 -0.401 C4 AXZ 8 AXZ C3 C3 C 0 1 Y N N -14.922 19.763 20.101 -3.224 1.191 0.552 C3 AXZ 9 AXZ C7 C7 C 0 1 N N N -15.329 21.035 22.194 -5.113 0.226 -0.775 C7 AXZ 10 AXZ N N N 0 1 N N N -18.432 16.360 18.369 1.922 -0.590 -0.044 N AXZ 11 AXZ CA CA C 0 1 N N S -19.142 17.504 17.928 3.280 -0.361 0.466 CA AXZ 12 AXZ CB CB C 0 1 N N N -19.340 17.306 16.460 4.036 -1.691 0.517 CB AXZ 13 AXZ C C C 0 1 N N N -20.540 17.488 18.485 4.005 0.594 -0.447 C AXZ 14 AXZ O O O 0 1 N N N -21.142 18.550 18.793 3.447 1.039 -1.422 O AXZ 15 AXZ OXT OXT O 0 1 N N N -21.135 16.383 18.605 5.271 0.951 -0.177 OXT AXZ 16 AXZ O9 O9 O 0 1 N N N -19.540 18.506 15.785 4.209 -2.191 -0.810 O9 AXZ 17 AXZ H2S1 H2S1 H 0 0 N N N -16.788 17.811 16.674 1.944 1.918 -0.518 H2S1 AXZ 18 AXZ H1S1 H1S1 H 0 0 N N N -16.454 15.108 19.628 1.314 -0.884 2.418 H1S1 AXZ 19 AXZ H21 H21 H 0 1 N N N -14.705 18.523 18.211 -1.549 1.954 1.640 H21 AXZ 20 AXZ H61 H61 H 0 1 N N N -18.025 17.447 20.825 -0.699 -1.151 -1.157 H61 AXZ 21 AXZ H51 H51 H 0 1 N N N -17.447 19.223 22.381 -3.083 -1.254 -1.767 H51 AXZ 22 AXZ H31 H31 H 0 1 N N N -14.070 20.401 19.915 -3.932 1.851 1.030 H31 AXZ 23 AXZ H71 H71 H 0 1 N N N -15.504 22.101 21.984 -5.564 1.209 -0.645 H71 AXZ 24 AXZ H72 H72 H 0 1 N N N -15.307 20.874 23.282 -5.209 -0.083 -1.816 H72 AXZ 25 AXZ H H H 0 1 N N N -18.681 15.581 17.793 1.650 -1.555 0.070 H AXZ 26 AXZ HA HA H 0 1 N N N -18.624 18.449 18.150 3.226 0.064 1.468 HA AXZ 27 AXZ HB2 HB2 H 0 1 N N N -18.448 16.813 16.047 5.012 -1.536 0.977 HB2 AXZ 28 AXZ HB3 HB3 H 0 1 N N N -20.219 16.663 16.306 3.467 -2.410 1.105 HB3 AXZ 29 AXZ H1 H1 H 0 1 N N N -22.014 16.530 18.935 5.694 1.566 -0.791 H1 AXZ 30 AXZ H91 H91 H 0 1 N N N -19.661 18.333 14.859 4.682 -3.034 -0.854 H91 AXZ 31 AXZ C8 C8 C 0 1 N N N ? ? ? -5.827 -0.785 0.125 C8 AXZ 32 AXZ N1 N1 N 0 1 N N N ? ? ? -7.249 -0.846 -0.239 N1 AXZ 33 AXZ H2 H2 H 0 1 N N N ? ? ? -5.376 -1.769 -0.005 H2 AXZ 34 AXZ H3 H3 H 0 1 N N N ? ? ? -5.732 -0.476 1.166 H3 AXZ 35 AXZ H4 H4 H 0 1 N N N ? ? ? -7.363 -1.068 -1.217 H4 AXZ 36 AXZ H5 H5 H 0 1 N N N ? ? ? -7.743 -1.508 0.341 H5 AXZ 37 # 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 AXZ O2S S SING N N 1 AXZ S O1S SING N N 2 AXZ S C1 SING N N 3 AXZ S N SING N N 4 AXZ C1 C2 DOUB Y N 5 AXZ C1 C6 SING Y N 6 AXZ C2 C3 SING Y N 7 AXZ C6 C5 DOUB Y N 8 AXZ C5 C4 SING Y N 9 AXZ C4 C3 DOUB Y N 10 AXZ C4 C7 SING N N 11 AXZ N CA SING N N 12 AXZ CA CB SING N N 13 AXZ CA C SING N N 14 AXZ CB O9 SING N N 15 AXZ C O DOUB N N 16 AXZ C OXT SING N N 17 AXZ O2S H2S1 SING N N 18 AXZ O1S H1S1 SING N N 19 AXZ C2 H21 SING N N 20 AXZ C6 H61 SING N N 21 AXZ C5 H51 SING N N 22 AXZ C3 H31 SING N N 23 AXZ C7 H71 SING N N 24 AXZ C7 H72 SING N N 25 AXZ N H SING N N 26 AXZ CA HA SING N N 27 AXZ CB HB2 SING N N 28 AXZ CB HB3 SING N N 29 AXZ OXT H1 SING N N 30 AXZ O9 H91 SING N N 31 AXZ C7 C8 SING N N 32 AXZ C8 N1 SING N N 33 AXZ C8 H2 SING N N 34 AXZ C8 H3 SING N N 35 AXZ N1 H4 SING N N 36 AXZ N1 H5 SING N N 37 # 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 AXZ SMILES ACDLabs 12.01 "O=C(O)C(NS(O)(O)c1ccc(cc1)CCN)CO" AXZ InChI InChI 1.03 "InChI=1S/C11H18N2O5S/c12-6-5-8-1-3-9(4-2-8)19(17,18)13-10(7-14)11(15)16/h1-4,10,13-14,17-18H,5-7,12H2,(H,15,16)/t10-/m0/s1" AXZ InChIKey InChI 1.03 SQBHFIANGBPIBX-JTQLQIEISA-N AXZ SMILES_CANONICAL CACTVS 3.385 "NCCc1ccc(cc1)[S](O)(O)N[C@@H](CO)C(O)=O" AXZ SMILES CACTVS 3.385 "NCCc1ccc(cc1)[S](O)(O)N[CH](CO)C(O)=O" AXZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN)S(N[C@@H](CO)C(=O)O)(O)O" AXZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CCN)S(NC(CO)C(=O)O)(O)O" # 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 AXZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{[4-(2-aminoethyl)phenyl](dihydroxy)-lambda~4~-sulfanyl}-L-serine" AXZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[[4-(2-azanylethyl)phenyl]-bis(oxidanyl)-$l^{4}-sulfanyl]amino]-3-oxidanyl-propanoic 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 AXZ "Create component" 2014-03-05 EBI AXZ "Initial release" 2014-04-30 RCSB #