data_1X6 # _chem_comp.id 1X6 _chem_comp.name "O-[(2E)-3-AMINOPROP-2-ENOYL]-L-SERINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-23 _chem_comp.pdbx_modified_date 2014-04-29 _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 174.155 _chem_comp.one_letter_code S _chem_comp.three_letter_code 1X6 _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 2Y91 _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 1X6 N N N 0 1 N N N 11.395 19.652 58.586 1.931 1.854 -0.186 N 1X6 1 1X6 CA CA C 0 1 N N S 10.003 19.484 58.113 1.912 0.519 0.427 CA 1X6 2 1X6 C C C 0 1 N N N 9.861 18.902 56.696 3.191 -0.205 0.094 C 1X6 3 1X6 O O O 0 1 N N N 8.747 18.591 56.259 3.859 0.152 -0.847 O 1X6 4 1X6 CB CB C 0 1 N N N 9.240 20.802 58.195 0.720 -0.274 -0.114 CB 1X6 5 1X6 OG OG O 0 1 N N N 9.109 21.247 59.542 -0.496 0.351 0.302 OG 1X6 6 1X6 C7 C7 C 0 1 N N N 9.917 21.981 60.299 -1.648 -0.229 -0.095 C7 1X6 7 1X6 O8 O8 O 0 1 N N N 10.988 22.183 59.732 -1.620 -1.237 -0.775 O8 1X6 8 1X6 C6 C6 C 0 1 N N N 9.656 22.657 61.577 -2.887 0.335 0.280 C6 1X6 9 1X6 C5 C5 C 0 1 N N N 10.551 23.559 61.947 -4.041 -0.244 -0.116 C5 1X6 10 1X6 N4 N4 N 0 1 N N N 10.418 24.242 63.074 -5.239 0.302 0.246 N4 1X6 11 1X6 OXT OXT O 0 1 N Y N 10.967 18.748 55.974 3.587 -1.247 0.842 OXT 1X6 12 1X6 HN1 HN1 H 0 1 N N N 11.390 20.034 59.510 2.670 2.420 0.202 HN1 1X6 13 1X6 HN2 HN2 H 0 1 N N N 11.853 18.763 58.595 2.014 1.790 -1.190 HN2 1X6 14 1X6 HA HA H 0 1 N N N 9.570 18.738 58.795 1.822 0.618 1.509 HA 1X6 15 1X6 HB1C HB1C H 0 0 N N N 9.787 21.565 57.621 0.764 -0.296 -1.203 HB1C 1X6 16 1X6 HB2C HB2C H 0 0 N N N 8.236 20.657 57.770 0.757 -1.292 0.272 HB2C 1X6 17 1X6 H6 H6 H 0 1 N N N 8.787 22.432 62.178 -2.912 1.230 0.884 H6 1X6 18 1X6 H5 H5 H 0 1 N N N 11.408 23.742 61.316 -4.016 -1.139 -0.721 H5 1X6 19 1X6 H41N H41N H 0 0 N N N 11.189 24.870 63.177 -5.262 1.105 0.789 H41N 1X6 20 1X6 H42N H42N H 0 0 N N N 9.565 24.763 63.049 -6.068 -0.115 -0.039 H42N 1X6 21 1X6 HXT HXT H 0 1 N N N 10.744 18.381 55.126 4.414 -1.679 0.589 HXT 1X6 22 # 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 1X6 N CA SING N N 1 1X6 CA C SING N N 2 1X6 CA CB SING N N 3 1X6 C O DOUB N N 4 1X6 CB OG SING N N 5 1X6 OG C7 SING N N 6 1X6 C7 O8 DOUB N N 7 1X6 C7 C6 SING N N 8 1X6 C6 C5 DOUB N E 9 1X6 C5 N4 SING N N 10 1X6 C OXT SING N N 11 1X6 N HN1 SING N N 12 1X6 N HN2 SING N N 13 1X6 CA HA SING N N 14 1X6 CB HB1C SING N N 15 1X6 CB HB2C SING N N 16 1X6 C6 H6 SING N N 17 1X6 C5 H5 SING N N 18 1X6 N4 H41N SING N N 19 1X6 N4 H42N SING N N 20 1X6 OXT HXT SING N N 21 # 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 1X6 SMILES ACDLabs 12.01 "O=C(OCC(C(=O)O)N)\C=C\N" 1X6 InChI InChI 1.03 "InChI=1S/C6H10N2O4/c7-2-1-5(9)12-3-4(8)6(10)11/h1-2,4H,3,7-8H2,(H,10,11)/b2-1+/t4-/m0/s1" 1X6 InChIKey InChI 1.03 XNIFBFLYOMFDJD-QPHDTYRISA-N 1X6 SMILES_CANONICAL CACTVS 3.370 "N/C=C/C(=O)OC[C@H](N)C(O)=O" 1X6 SMILES CACTVS 3.370 "NC=CC(=O)OC[CH](N)C(O)=O" 1X6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)OC(=O)/C=C/N" 1X6 SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)OC(=O)C=CN" # 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 1X6 "SYSTEMATIC NAME" ACDLabs 12.01 "O-[(2E)-3-aminoprop-2-enoyl]-L-serine" 1X6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2-azanyl-3-[(E)-3-azanylprop-2-enoyl]oxy-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 1X6 "Create component" 2011-06-23 EBI 1X6 "Other modification" 2011-06-23 EBI 1X6 "Other modification" 2014-04-29 EBI #