data_XFW # _chem_comp.id XFW _chem_comp.name "(2S)-2,5,5-tris(azanyl)pentanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-03 _chem_comp.pdbx_modified_date 2023-11-03 _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 147.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XFW _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 4blh _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 XFW C C C 0 1 N N N Y N Y -6.627 0.359 15.769 2.380 0.231 0.006 C XFW 1 XFW O O O 0 1 N N N Y N Y -7.278 1.379 15.568 2.965 -0.320 0.908 O XFW 2 XFW CA CA C 0 1 N N S Y N N -6.495 -0.176 17.199 1.120 -0.375 -0.557 CA XFW 3 XFW CB CB C 0 1 N N N N N N -7.852 -0.723 17.653 -0.097 0.333 0.041 CB XFW 4 XFW CG CG C 0 1 N N N N N N -7.870 -2.247 17.492 -1.371 -0.195 -0.622 CG XFW 5 XFW CD CD C 0 1 N N N N N N -8.572 -2.631 16.169 -2.588 0.513 -0.025 CD XFW 6 XFW NE1 NE1 N 0 1 N N N N N N -9.801 -3.440 16.351 -3.811 0.005 -0.661 NE1 XFW 7 XFW NE2 NE2 N 0 1 N N N N N N -7.643 -3.231 15.167 -2.645 0.254 1.420 NE2 XFW 8 XFW N N N 0 1 N N N Y Y N -6.028 0.883 18.120 1.071 -1.803 -0.219 N XFW 9 XFW HA HA H 0 1 N N N Y N N -5.768 -1.001 17.198 1.113 -0.257 -1.641 HA XFW 10 XFW HB2 HB2 H 0 1 N N N N N N -8.017 -0.464 18.709 -0.139 0.142 1.113 HB2 XFW 11 XFW HB3 HB3 H 0 1 N N N N N N -8.650 -0.280 17.038 -0.015 1.406 -0.134 HB3 XFW 12 XFW HG2 HG2 H 0 1 N N N N N N -8.413 -2.696 18.336 -1.329 -0.004 -1.694 HG2 XFW 13 XFW HG3 HG3 H 0 1 N N N N N N -6.837 -2.624 17.479 -1.452 -1.268 -0.448 HG3 XFW 14 XFW HD2 HD2 H 0 1 N N N N N N -8.904 -1.677 15.733 -2.507 1.586 -0.199 HD2 XFW 15 XFW HE12 HE12 H 0 0 N N N N N N -10.392 -3.002 17.029 -3.877 -0.998 -0.569 HE12 XFW 16 XFW HE13 HE13 H 0 0 N N N N N N -10.287 -3.508 15.480 -4.630 0.457 -0.283 HE13 XFW 17 XFW HE22 HE22 H 0 0 N N N N N N -6.831 -2.654 15.077 -2.721 -0.734 1.608 HE22 XFW 18 XFW HE23 HE23 H 0 0 N N N N N N -7.371 -4.144 15.470 -1.845 0.651 1.890 HE23 XFW 19 XFW H H H 0 1 N N N Y Y N -5.950 0.511 19.045 1.830 -2.305 -0.656 H XFW 20 XFW OXT OXT O 0 1 N Y N Y N Y -5.970 -0.353 14.822 2.850 1.387 -0.491 OXT XFW 21 XFW HXT HXT H 0 1 N Y N Y N Y -6.090 0.059 13.975 3.661 1.736 -0.098 HXT XFW 22 XFW H2 H2 H 0 1 N Y N Y Y N -5.135 1.217 17.819 1.076 -1.939 0.781 H2 XFW 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 XFW NE2 CD SING N N 1 XFW O C DOUB N N 2 XFW C CA SING N N 3 XFW CD NE1 SING N N 4 XFW CD CG SING N N 5 XFW CA CB SING N N 6 XFW CA N SING N N 7 XFW CG CB SING N N 8 XFW CA HA SING N N 9 XFW CB HB2 SING N N 10 XFW CB HB3 SING N N 11 XFW CG HG2 SING N N 12 XFW CG HG3 SING N N 13 XFW CD HD2 SING N N 14 XFW NE1 HE12 SING N N 15 XFW NE1 HE13 SING N N 16 XFW NE2 HE22 SING N N 17 XFW NE2 HE23 SING N N 18 XFW N H SING N N 19 XFW C OXT SING N N 20 XFW OXT HXT SING N N 21 XFW N H2 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 XFW SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(N)N" XFW InChI InChI 1.03 "InChI=1S/C5H13N3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2,6-8H2,(H,9,10)/t3-/m0/s1" XFW InChIKey InChI 1.03 JBMDZSNFTLLGKG-VKHMYHEASA-N XFW SMILES_CANONICAL CACTVS 3.385 "NC(N)CC[C@H](N)C(O)=O" XFW SMILES CACTVS 3.385 "NC(N)CC[CH](N)C(O)=O" XFW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CC(N)N)[C@@H](C(=O)O)N" XFW SMILES "OpenEye OEToolkits" 1.9.2 "C(CC(N)N)C(C(=O)O)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 XFW "SYSTEMATIC NAME" ACDLabs 12.01 5-amino-L-ornithine XFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2,5,5-tris(azanyl)pentanoic 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 XFW "Create component" 2013-05-03 EBI XFW "Modify descriptor" 2014-09-05 RCSB XFW "Initial release" 2014-09-17 RCSB XFW "Modify backbone" 2023-11-03 PDBE #