data_6L9 # _chem_comp.id 6L9 _chem_comp.name "[(2S)-2,3-diamino-3-oxopropyl]propanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H10 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-28 _chem_comp.pdbx_modified_date 2017-05-05 _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 190.154 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6L9 _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 5JM4 _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 6L9 O2 O1 O 0 1 N N N 40.768 7.066 -0.595 -3.397 0.784 0.393 O2 6L9 1 6L9 CD1 C1 C 0 1 N N N 41.928 7.580 -0.647 -2.142 1.029 -0.014 CD1 6L9 2 6L9 O3 O2 O 0 1 N N N 42.851 7.041 -1.216 -1.914 1.971 -0.736 O3 6L9 3 6L9 CG C2 C 0 1 N N N 42.265 8.774 0.288 -1.017 0.130 0.429 CG 6L9 4 6L9 CD2 C3 C 0 1 N N N 42.060 8.149 1.661 -1.283 -1.277 -0.040 CD2 6L9 5 6L9 O4 O3 O 0 1 N N N 40.919 8.177 2.144 -2.284 -1.524 -0.670 O4 6L9 6 6L9 O5 O4 O 0 1 N N N 43.011 7.518 2.145 -0.409 -2.256 0.242 O5 6L9 7 6L9 CB C4 C 0 1 N N N 41.342 9.820 0.026 0.300 0.627 -0.170 CB 6L9 8 6L9 CA C5 C 0 1 N N S 41.710 10.623 -1.260 1.458 -0.209 0.378 CA 6L9 9 6L9 N N1 N 0 1 N N N 42.364 9.754 -2.203 1.581 0.014 1.825 N 6L9 10 6L9 C C6 C 0 1 N N N 42.496 11.827 -0.848 2.739 0.198 -0.304 C 6L9 11 6L9 O O5 O 0 1 N N N 43.718 11.761 -0.697 3.511 0.949 0.254 O 6L9 12 6L9 N1 N2 N 0 1 N N N 41.765 13.012 -0.898 3.026 -0.272 -1.534 N1 6L9 13 6L9 H1 H1 H 0 1 N N N 40.768 6.236 -1.057 -4.085 1.388 0.082 H1 6L9 14 6L9 H2 H2 H 0 1 N N N 43.310 9.089 0.151 -0.948 0.143 1.517 H2 6L9 15 6L9 H3 H3 H 0 1 N N N 42.726 7.068 2.932 -0.623 -3.142 -0.081 H3 6L9 16 6L9 H4 H4 H 0 1 N N N 41.335 10.509 0.884 0.264 0.530 -1.255 H4 6L9 17 6L9 H5 H5 H 0 1 N N N 40.340 9.384 -0.103 0.449 1.673 0.097 H5 6L9 18 6L9 H6 H6 H 0 1 N N N 40.766 10.973 -1.703 1.265 -1.265 0.189 H6 6L9 19 6L9 H7 H7 H 0 1 N N N 41.765 8.982 -2.417 2.297 -0.575 2.222 H7 6L9 20 6L9 H8 H8 H 0 1 N N N 42.565 10.262 -3.041 1.760 0.987 2.026 H8 6L9 21 6L9 H10 H10 H 0 1 N N N 42.232 13.892 -0.808 2.409 -0.873 -1.980 H10 6L9 22 6L9 H11 H11 H 0 1 N N N 40.773 12.983 -1.023 3.851 -0.010 -1.973 H11 6L9 23 # 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 6L9 N CA SING N N 1 6L9 CA C SING N N 2 6L9 CA CB SING N N 3 6L9 O3 CD1 DOUB N N 4 6L9 N1 C SING N N 5 6L9 C O DOUB N N 6 6L9 CD1 O2 SING N N 7 6L9 CD1 CG SING N N 8 6L9 CB CG SING N N 9 6L9 CG CD2 SING N N 10 6L9 CD2 O4 DOUB N N 11 6L9 CD2 O5 SING N N 12 6L9 O2 H1 SING N N 13 6L9 CG H2 SING N N 14 6L9 O5 H3 SING N N 15 6L9 CB H4 SING N N 16 6L9 CB H5 SING N N 17 6L9 CA H6 SING N N 18 6L9 N H7 SING N N 19 6L9 N H8 SING N N 20 6L9 N1 H10 SING N N 21 6L9 N1 H11 SING N N 22 # 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 6L9 SMILES ACDLabs 12.01 "OC(C(C(=O)O)CC(C(=O)N)N)=O" 6L9 InChI InChI 1.03 "InChI=1S/C6H10N2O5/c7-3(4(8)9)1-2(5(10)11)6(12)13/h2-3H,1,7H2,(H2,8,9)(H,10,11)(H,12,13)/t3-/m0/s1" 6L9 InChIKey InChI 1.03 ICRLJHQFURIQJP-VKHMYHEASA-N 6L9 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O" 6L9 SMILES CACTVS 3.385 "N[CH](CC(C(O)=O)C(O)=O)C(N)=O" 6L9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C([C@@H](C(=O)N)N)C(C(=O)O)C(=O)O" 6L9 SMILES "OpenEye OEToolkits" 2.0.4 "C(C(C(=O)O)C(=O)O)C(C(=O)N)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 6L9 "SYSTEMATIC NAME" ACDLabs 12.01 "[(2S)-2,3-diamino-3-oxopropyl]propanedioic acid" 6L9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[(2~{S})-2,3-bis(azanyl)-3-oxidanylidene-propyl]propanedioic 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 6L9 "Create component" 2016-04-28 EBI 6L9 "Initial release" 2017-05-10 RCSB #