data_DY8 # _chem_comp.id DY8 _chem_comp.name Morpholinohistidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2018-06-08 _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 227.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY8 _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 6FNS _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 DY8 N N1 N 1 1 N N N 9.120 16.347 15.727 0.656 -0.311 -0.339 N DY8 1 DY8 C C1 C 0 1 N N N 8.144 14.991 13.985 1.290 2.000 0.065 C DY8 2 DY8 O O1 O 0 1 N N N 8.482 14.735 12.839 2.302 1.556 0.553 O DY8 3 DY8 CAG C2 C 0 1 N N N 9.614 17.319 14.788 1.042 -0.722 1.018 CAG DY8 4 DY8 CAE C3 C 0 1 N N N 10.850 18.162 15.083 1.556 -2.164 0.984 CAE DY8 5 DY8 OAL O2 O 0 1 N N N 11.511 17.797 16.263 2.657 -2.251 0.076 OAL DY8 6 DY8 CAF C4 C 0 1 N N N 10.585 17.622 17.293 2.337 -1.837 -1.255 CAF DY8 7 DY8 CAH C5 C 0 1 N N N 9.760 16.391 17.016 1.825 -0.395 -1.226 CAH DY8 8 DY8 CA C6 C 0 1 N N S 9.183 15.047 15.100 0.163 1.073 -0.310 CA DY8 9 DY8 OXT O3 O 0 1 N N N 6.972 15.223 14.236 1.169 3.321 -0.144 OXT DY8 10 DY8 CB C7 C 0 1 N N N 8.919 13.902 16.070 -0.961 1.191 0.722 CB DY8 11 DY8 CG C8 C 0 1 Y N N 8.940 12.542 15.401 -2.126 0.337 0.296 CG DY8 12 DY8 CD2 C9 C 0 1 Y N N 9.780 12.103 14.395 -3.106 0.684 -0.560 CD2 DY8 13 DY8 NE2 N2 N 1 1 Y N N 9.449 10.793 14.105 -3.945 -0.357 -0.675 NE2 DY8 14 DY8 CE1 C10 C 0 1 Y N N 8.425 10.418 14.923 -3.522 -1.335 0.078 CE1 DY8 15 DY8 ND1 N3 N 0 1 Y N N 8.111 11.501 15.731 -2.389 -0.944 0.701 ND1 DY8 16 DY8 H H1 H 0 1 N N N 8.152 16.551 15.875 -0.071 -0.920 -0.682 H DY8 17 DY8 HAG H2 H 0 1 N N N 8.791 18.027 14.614 1.829 -0.064 1.387 HAG DY8 18 DY8 HE4 H3 H 0 1 N N N 9.828 16.771 13.859 0.176 -0.660 1.676 HE4 DY8 19 DY8 HAE H4 H 0 1 N N N 11.553 18.054 14.244 1.883 -2.457 1.982 HAE DY8 20 DY8 HE2 H5 H 0 1 N N N 10.541 19.214 15.169 0.757 -2.827 0.653 HE2 DY8 21 DY8 HE3 H6 H 0 1 N N N 11.116 17.501 18.249 3.230 -1.894 -1.878 HE3 DY8 22 DY8 HAF H7 H 0 1 N N N 9.926 18.501 17.348 1.566 -2.490 -1.664 HAF DY8 23 DY8 HE5 H8 H 0 1 N N N 8.976 16.329 17.785 1.540 -0.090 -2.233 HE5 DY8 24 DY8 HAH H9 H 0 1 N N N 10.421 15.516 17.095 2.611 0.263 -0.856 HAH DY8 25 DY8 HA H10 H 0 1 N N N 10.178 14.903 14.655 -0.218 1.343 -1.295 HA DY8 26 DY8 H1 H11 H 0 1 N N N 6.459 15.165 13.438 1.918 3.876 0.113 H1 DY8 27 DY8 HB2 H12 H 0 1 N N N 9.692 13.920 16.852 -0.599 0.855 1.693 HB2 DY8 28 DY8 HB1 H13 H 0 1 N N N 7.930 14.052 16.528 -1.280 2.231 0.794 HB1 DY8 29 DY8 HD2 H14 H 0 1 N N N 10.558 12.682 13.919 -3.200 1.634 -1.065 HD2 DY8 30 DY8 H2 H15 H 0 1 N N N 9.886 10.218 13.413 -4.740 -0.378 -1.229 H2 DY8 31 DY8 HE1 H16 H 0 1 N N N 7.944 9.451 14.939 -3.999 -2.298 0.185 HE1 DY8 32 DY8 HD1 H17 H 0 1 N N N 7.401 11.519 16.435 -1.859 -1.474 1.317 HD1 DY8 33 # 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 DY8 O C DOUB N N 1 DY8 C OXT SING N N 2 DY8 C CA SING N N 3 DY8 NE2 CD2 SING Y N 4 DY8 NE2 CE1 DOUB Y N 5 DY8 CD2 CG DOUB Y N 6 DY8 CAG CAE SING N N 7 DY8 CAG N SING N N 8 DY8 CE1 ND1 SING Y N 9 DY8 CAE OAL SING N N 10 DY8 CA N SING N N 11 DY8 CA CB SING N N 12 DY8 CG ND1 SING Y N 13 DY8 CG CB SING N N 14 DY8 N CAH SING N N 15 DY8 OAL CAF SING N N 16 DY8 CAH CAF SING N N 17 DY8 N H SING N N 18 DY8 CAG HAG SING N N 19 DY8 CAG HE4 SING N N 20 DY8 CAE HAE SING N N 21 DY8 CAE HE2 SING N N 22 DY8 CAF HE3 SING N N 23 DY8 CAF HAF SING N N 24 DY8 CAH HE5 SING N N 25 DY8 CAH HAH SING N N 26 DY8 CA HA SING N N 27 DY8 OXT H1 SING N N 28 DY8 CB HB2 SING N N 29 DY8 CB HB1 SING N N 30 DY8 CD2 HD2 SING N N 31 DY8 NE2 H2 SING N N 32 DY8 CE1 HE1 SING N N 33 DY8 ND1 HD1 SING N N 34 # 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 DY8 InChI InChI 1.03 "InChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1" DY8 InChIKey InChI 1.03 JPWIPIHZQZQXRJ-VIFPVBQESA-P DY8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2" DY8 SMILES CACTVS 3.385 "OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2" DY8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c([nH]c[nH+]1)C[C@@H](C(=O)O)[NH+]2CCOCC2" DY8 SMILES "OpenEye OEToolkits" 2.0.6 "c1c([nH]c[nH+]1)CC(C(=O)O)[NH+]2CCOCC2" # 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 DY8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-yl-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 DY8 "Create component" 2018-02-05 EBI DY8 "Initial release" 2018-06-13 RCSB #