data_L4C # _chem_comp.id L4C _chem_comp.name "(2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LACTIVICIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-15 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 290.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 L4C O17 O17 O 0 1 N N N 35.524 23.375 66.024 3.620 -0.213 5.717 O17 L4C 1 L4C C9 C9 C 0 1 N N N 34.773 22.957 65.062 2.272 -0.058 5.623 C9 L4C 2 L4C O16 O16 O 0 1 N N N 33.736 23.523 64.797 1.478 -0.766 6.226 O16 L4C 3 L4C C10 C10 C 0 1 N N N 34.921 21.744 64.142 1.914 1.081 4.693 C10 L4C 4 L4C C11 C11 C 0 1 N N N 35.936 20.819 64.789 0.408 1.232 4.486 C11 L4C 5 L4C C8 C8 C 0 1 N N N 35.814 19.356 64.509 0.104 2.346 3.509 C8 L4C 6 L4C C12 C12 C 0 1 N N N 35.508 18.752 63.200 -0.180 3.698 4.092 C12 L4C 7 L4C O19 O19 O 0 1 N N N 35.872 19.383 62.228 0.694 4.515 4.296 O19 L4C 8 L4C O18 O18 O 0 1 N N N 35.015 17.605 63.034 -1.498 3.825 4.295 O18 L4C 9 L4C N1 N1 N 0 1 N N N 36.096 18.492 65.432 0.092 2.274 2.217 N1 L4C 10 L4C O13 O13 O 0 1 N N N 36.468 18.665 66.754 0.393 0.977 1.785 O13 L4C 11 L4C C5 C5 C 0 1 N N N 37.349 17.752 67.458 0.364 0.965 0.366 C5 L4C 12 L4C C3 C3 C 0 1 N N S 38.661 17.452 66.737 0.687 -0.436 -0.130 C3 L4C 13 L4C N2 N2 N 0 1 N N N 39.374 18.705 66.427 -0.239 -1.412 0.390 N2 L4C 14 L4C C6 C6 C 0 1 N N N 39.756 19.640 67.317 -1.399 -1.782 -0.268 C6 L4C 15 L4C C7 C7 C 0 1 N N N 40.784 20.705 66.919 -2.207 -2.810 0.452 C7 L4C 16 L4C O15 O15 O 0 1 N N N 39.322 19.616 68.473 -1.792 -1.351 -1.345 O15 L4C 17 L4C C4 C4 C 0 1 N N N 38.221 16.579 65.546 2.075 -0.850 0.315 C4 L4C 18 L4C O14 O14 O 0 1 N N N 38.453 16.815 64.365 2.345 -1.368 1.391 O14 L4C 19 L4C OXT OXT O 0 1 N N N 37.430 15.432 65.819 3.019 -0.534 -0.610 OXT L4C 20 L4C H17 H17 H 0 1 N N N 36.338 22.931 66.232 3.913 -0.940 6.308 H17 L4C 21 L4C H101 1H10 H 0 0 N N N 35.184 22.018 63.094 2.353 2.003 5.089 H101 L4C 22 L4C H102 2H10 H 0 0 N N N 33.951 21.242 63.918 2.375 0.855 3.724 H102 L4C 23 L4C H111 1H11 H 0 0 N N N 35.935 20.984 65.892 -0.117 1.413 5.430 H111 L4C 24 L4C H112 2H11 H 0 0 N N N 36.965 21.160 64.527 0.000 0.301 4.078 H112 L4C 25 L4C H18 H18 H 0 1 N N N 34.818 17.216 62.190 -1.736 4.706 4.654 H18 L4C 26 L4C H5C1 1H5C H 0 0 N N N 36.813 16.804 67.698 -0.639 1.273 0.049 H5C1 L4C 27 L4C H5C2 2H5C H 0 0 N N N 37.550 18.125 68.489 1.085 1.701 -0.006 H5C2 L4C 28 L4C H3 H3 H 0 1 N N N 39.426 16.897 67.328 0.606 -0.510 -1.220 H3 L4C 29 L4C H2 H2 H 0 1 N N N 39.637 18.957 65.474 -0.030 -1.850 1.283 H2 L4C 30 L4C H7C1 1H7C H 0 0 N N N 40.418 21.221 66.001 -3.225 -2.457 0.686 H7C1 L4C 31 L4C H7C2 2H7C H 0 0 N N N 41.696 20.189 66.537 -2.346 -3.727 -0.142 H7C2 L4C 32 L4C H7C3 3H7C H 0 0 N N N 41.100 21.479 67.656 -1.790 -3.148 1.414 H7C3 L4C 33 L4C HOT HOT H 0 1 N N N 37.159 14.894 65.085 3.942 -0.751 -0.356 HOT L4C 34 # # 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 L4C O17 C9 SING N N 1 L4C O17 H17 SING N N 2 L4C C9 O16 DOUB N N 3 L4C C9 C10 SING N N 4 L4C C10 C11 SING N N 5 L4C C10 H101 SING N N 6 L4C C10 H102 SING N N 7 L4C C11 C8 SING N N 8 L4C C11 H111 SING N N 9 L4C C11 H112 SING N N 10 L4C C8 C12 SING N N 11 L4C C8 N1 DOUB N E 12 L4C C12 O19 DOUB N N 13 L4C C12 O18 SING N N 14 L4C O18 H18 SING N N 15 L4C N1 O13 SING N N 16 L4C O13 C5 SING N N 17 L4C C5 C3 SING N N 18 L4C C5 H5C1 SING N N 19 L4C C5 H5C2 SING N N 20 L4C C3 N2 SING N N 21 L4C C3 C4 SING N N 22 L4C C3 H3 SING N N 23 L4C N2 C6 SING N N 24 L4C N2 H2 SING N N 25 L4C C6 C7 SING N N 26 L4C C6 O15 DOUB N N 27 L4C C7 H7C2 SING N N 28 L4C C7 H7C3 SING N N 29 L4C C7 H7C1 SING N N 30 L4C C4 O14 DOUB N N 31 L4C C4 OXT SING N N 32 L4C OXT HOT SING N N 33 # # 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 L4C SMILES ACDLabs 10.04 "O=C(O)\C(=N\OCC(NC(=O)C)C(=O)O)CCC(=O)O" L4C SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@@H](CO\N=C(/CCC(O)=O)C(O)=O)C(O)=O" L4C SMILES CACTVS 3.341 "CC(=O)N[CH](CON=C(CCC(O)=O)C(O)=O)C(O)=O" L4C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O" L4C SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CON=C(CCC(=O)O)C(=O)O)C(=O)O" L4C InChI InChI 1.03 "InChI=1S/C10H14N2O8/c1-5(13)11-7(10(18)19)4-20-12-6(9(16)17)2-3-8(14)15/h7H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17)(H,18,19)/b12-6+/t7-/m0/s1" L4C InChIKey InChI 1.03 ULEFFWARYSNNRF-NYYVKIQXSA-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 L4C "SYSTEMATIC NAME" ACDLabs 10.04 "(2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid" L4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E)-2-[(2S)-2-acetamido-3-hydroxy-3-oxo-propoxy]iminopentanedioic 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 L4C "Create component" 2007-01-15 RCSB L4C "Modify descriptor" 2011-06-04 RCSB L4C "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L4C _pdbx_chem_comp_synonyms.name LACTIVICIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##