data_N72 # _chem_comp.id N72 _chem_comp.name "(2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H19 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-14 _chem_comp.pdbx_modified_date 2020-01-17 _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 309.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N72 _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 6TFQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 N72 OAB O1 O 0 1 N N N 3.073 116.360 -17.852 6.393 1.554 -0.999 OAB N72 1 N72 CAF C1 C 0 1 N N N 3.257 116.670 -16.476 4.973 1.627 -0.854 CAF N72 2 N72 CAG C2 C 0 1 N N S 4.266 117.803 -16.198 4.476 0.405 -0.079 CAG N72 3 N72 OAC O2 O 0 1 N N N 4.930 118.209 -17.366 4.717 -0.776 -0.847 OAC N72 4 N72 CAH C3 C 0 1 N N R 5.063 117.521 -14.913 2.976 0.544 0.185 CAH N72 5 N72 OAM O3 O 0 1 N N N 5.144 116.198 -14.464 2.291 0.751 -1.053 OAM N72 6 N72 CAI C4 C 0 1 N N R 6.486 117.951 -14.602 2.454 -0.732 0.849 CAI N72 7 N72 OAD O4 O 0 1 N N N 7.216 118.116 -15.760 3.138 -0.939 2.086 OAD N72 8 N72 CAJ C5 C 0 1 N N N 6.551 119.134 -13.644 0.976 -0.595 1.109 CAJ N72 9 N72 OAE O5 O 0 1 N N N 5.618 119.284 -12.866 0.581 -0.306 2.213 OAE N72 10 N72 CAK C6 C 0 1 N N N 7.792 120.034 -13.521 -0.010 -0.818 -0.009 CAK N72 11 N72 N N1 N 0 1 N N N 8.386 119.773 -12.216 -1.376 -0.627 0.496 N N72 12 N72 CA C7 C 0 1 N N R 8.547 120.828 -11.271 -2.366 -0.838 -0.568 CA N72 13 N72 C C8 C 0 1 N N N 7.710 122.094 -11.466 -2.681 -2.307 -0.677 C N72 14 N72 O O6 O 0 1 N N N 8.331 123.006 -12.073 -2.137 -3.098 0.057 O N72 15 N72 CB C9 C 0 1 N N N 8.504 120.226 -9.855 -3.644 -0.065 -0.236 CB N72 16 N72 CG C10 C 0 1 N N N 8.401 121.202 -8.680 -3.349 1.437 -0.249 CG N72 17 N72 CD C11 C 0 1 N N N 9.092 120.794 -7.385 -4.608 2.198 0.078 CD N72 18 N72 OE1 O7 O 0 1 N N N 10.255 120.307 -7.361 -5.635 1.601 0.298 OE1 N72 19 N72 OE2 O8 O 0 1 N N N 8.483 120.973 -6.310 -4.588 3.539 0.125 OE2 N72 20 N72 OXT O9 O 0 1 N N N 6.514 122.302 -11.060 -3.567 -2.737 -1.590 OXT N72 21 N72 H1 H1 H 0 1 N N N 2.440 115.656 -17.937 6.778 2.298 -1.482 H1 N72 22 N72 H2 H2 H 0 1 N N N 2.284 116.969 -16.059 4.710 2.534 -0.310 H2 N72 23 N72 H3 H3 H 0 1 N N N 3.612 115.763 -15.965 4.508 1.646 -1.840 H3 N72 24 N72 H4 H4 H 0 1 N N N 3.627 118.656 -15.924 5.007 0.336 0.870 H4 N72 25 N72 H5 H5 H 0 1 N N N 5.541 118.906 -17.157 4.274 -0.784 -1.706 H5 N72 26 N72 H6 H6 H 0 1 N N N 4.473 118.034 -14.139 2.800 1.394 0.844 H6 N72 27 N72 H7 H7 H 0 1 N N N 5.661 116.164 -13.668 2.404 0.032 -1.689 H7 N72 28 N72 H8 H8 H 0 1 N N N 6.934 117.108 -14.056 2.630 -1.582 0.190 H8 N72 29 N72 H9 H9 H 0 1 N N N 8.101 118.384 -15.542 3.026 -0.220 2.723 H9 N72 30 N72 H10 H10 H 0 1 N N N 8.512 119.794 -14.317 0.184 -0.107 -0.812 H10 N72 31 N72 H11 H11 H 0 1 N N N 7.500 121.092 -13.597 0.097 -1.834 -0.391 H11 N72 32 N72 H12 H12 H 0 1 N N N 7.817 119.078 -11.776 -1.558 -1.231 1.284 H12 N72 33 N72 H14 H14 H 0 1 N N N 9.586 121.169 -11.388 -1.961 -0.482 -1.516 H14 N72 34 N72 H15 H15 H 0 1 N N N 7.632 119.557 -9.807 -4.408 -0.291 -0.979 H15 N72 35 N72 H16 H16 H 0 1 N N N 9.424 119.639 -9.717 -3.999 -0.357 0.752 H16 N72 36 N72 H17 H17 H 0 1 N N N 8.838 122.159 -9.003 -2.585 1.663 0.494 H17 N72 37 N72 H18 H18 H 0 1 N N N 7.333 121.343 -8.457 -2.994 1.729 -1.237 H18 N72 38 N72 H19 H19 H 0 1 N N N 9.030 120.694 -5.585 -5.420 3.984 0.338 H19 N72 39 N72 H20 H20 H 0 1 N N N 6.248 123.184 -11.294 -3.737 -3.689 -1.622 H20 N72 40 # # 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 N72 OAB CAF SING N N 1 N72 OAC CAG SING N N 2 N72 CAF CAG SING N N 3 N72 CAG CAH SING N N 4 N72 OAD CAI SING N N 5 N72 CAH CAI SING N N 6 N72 CAH OAM SING N N 7 N72 CAI CAJ SING N N 8 N72 CAJ CAK SING N N 9 N72 CAJ OAE DOUB N N 10 N72 CAK N SING N N 11 N72 N CA SING N N 12 N72 O C DOUB N N 13 N72 C CA SING N N 14 N72 C OXT SING N N 15 N72 CA CB SING N N 16 N72 CB CG SING N N 17 N72 CG CD SING N N 18 N72 CD OE1 DOUB N N 19 N72 CD OE2 SING N N 20 N72 OAB H1 SING N N 21 N72 CAF H2 SING N N 22 N72 CAF H3 SING N N 23 N72 CAG H4 SING N N 24 N72 OAC H5 SING N N 25 N72 CAH H6 SING N N 26 N72 OAM H7 SING N N 27 N72 CAI H8 SING N N 28 N72 OAD H9 SING N N 29 N72 CAK H10 SING N N 30 N72 CAK H11 SING N N 31 N72 N H12 SING N N 32 N72 CA H14 SING N N 33 N72 CB H15 SING N N 34 N72 CB H16 SING N N 35 N72 CG H17 SING N N 36 N72 CG H18 SING N N 37 N72 OE2 H19 SING N N 38 N72 OXT H20 SING N N 39 # # 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 N72 InChI InChI 1.03 "InChI=1S/C11H19NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5,7,9-10,12-13,15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5-,7+,9+,10-/m1/s1" N72 InChIKey InChI 1.03 PUFNBARRTADWAC-XWPZMVOTSA-N N72 SMILES_CANONICAL CACTVS 3.385 "OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CN[C@H](CCC(O)=O)C(O)=O" N72 SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)C(=O)CN[CH](CCC(O)=O)C(O)=O" N72 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)[C@H](C(=O)O)NCC(=O)[C@@H]([C@@H]([C@H](CO)O)O)O" N72 SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)O)C(C(=O)O)NCC(=O)C(C(C(CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id N72 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-[[(3~{R},4~{R},5~{S})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic 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 N72 "Create component" 2019-11-14 PDBE N72 "Initial release" 2020-01-22 RCSB ##