data_7XC # _chem_comp.id 7XC _chem_comp.name "(2R)-2-azanyl-3-(4-carbamimidamidophenyl)propanoic acid" _chem_comp.type "D-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-02 _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 222.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7XC _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 5WXP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7XC CD1 C1 C 0 1 Y N N N N N -29.040 -16.697 -2.892 0.012 1.645 0.112 CD1 7XC 1 7XC OXT O1 O 0 1 N Y N Y N Y -26.087 -13.101 -5.608 4.887 0.935 0.618 OXT 7XC 2 7XC N3 N1 N 0 1 N N N N N N -33.160 -19.482 -2.878 -3.626 -1.533 0.461 N3 7XC 3 7XC CG C2 C 0 1 Y N N N N N -29.388 -16.472 -4.224 0.571 0.573 -0.559 CG 7XC 4 7XC CB C3 C 0 1 N N N N N N -28.355 -15.980 -5.225 2.062 0.512 -0.767 CB 7XC 5 7XC CA C4 C 0 1 N N R Y N N -27.861 -14.562 -4.962 2.712 -0.215 0.412 CA 7XC 6 7XC C C5 C 0 1 N N N Y N Y -26.434 -14.291 -5.415 4.212 -0.170 0.266 C 7XC 7 7XC C10 C6 C 0 1 N N N N N N -33.054 -18.908 -1.674 -4.258 -0.408 0.279 C10 7XC 8 7XC O O2 O 0 1 N N N Y N Y -25.627 -15.225 -5.642 4.806 -1.128 -0.169 O 7XC 9 7XC N N2 N 0 1 N N N Y Y N -28.320 -13.807 -3.847 2.265 -1.614 0.432 N 7XC 10 7XC CD2 C7 C 0 1 Y N N N N N -30.687 -16.735 -4.626 -0.235 -0.443 -1.039 CD2 7XC 11 7XC CE2 C8 C 0 1 Y N N N N N -31.630 -17.221 -3.725 -1.602 -0.389 -0.850 CE2 7XC 12 7XC CZ C9 C 0 1 Y N N N N N -31.275 -17.430 -2.390 -2.167 0.686 -0.177 CZ 7XC 13 7XC CE1 C10 C 0 1 Y N N N N N -29.979 -17.164 -1.986 -1.355 1.704 0.305 CE1 7XC 14 7XC N2 N3 N 0 1 N N N N N N -32.184 -17.921 -1.432 -3.551 0.744 0.015 N2 7XC 15 7XC N4 N4 N 0 1 N N N N N N -33.864 -19.310 -0.700 -5.631 -0.371 0.351 N4 7XC 16 7XC HD1 H1 H 0 1 N N N N N N -28.029 -16.505 -2.564 0.645 2.434 0.490 H1 7XC 17 7XC HXT H2 H 0 1 N Y N Y N Y -25.191 -13.079 -5.923 5.847 0.918 0.507 HXT 7XC 18 7XC H3 H3 H 0 1 N N N N N N -33.875 -20.181 -2.898 -4.124 -2.345 0.646 H3 7XC 19 7XC HB1 H4 H 0 1 N N N N N N -28.805 -16.009 -6.228 2.279 -0.027 -1.689 H4 7XC 20 7XC HB2 H5 H 0 1 N N N N N N -27.490 -16.659 -5.191 2.462 1.523 -0.835 H5 7XC 21 7XC HA H6 H 0 1 N N N Y N N -28.398 -14.042 -5.769 2.423 0.272 1.344 H6 7XC 22 7XC H H7 H 0 1 N N N Y Y N -29.263 -14.063 -3.636 1.270 -1.674 0.594 H 7XC 23 7XC H2 H8 H 0 1 N Y N Y Y N -27.739 -13.995 -3.055 2.521 -2.088 -0.421 H2 7XC 24 7XC HD2 H10 H 0 1 N N N N N N -30.972 -16.561 -5.653 0.205 -1.279 -1.562 H10 7XC 25 7XC HE2 H11 H 0 1 N N N N N N -32.635 -17.436 -4.057 -2.231 -1.183 -1.226 H11 7XC 26 7XC HE1 H12 H 0 1 N N N N N N -29.696 -17.322 -0.956 -1.790 2.540 0.833 H12 7XC 27 7XC H4 H13 H 0 1 N N N N N N -32.179 -17.509 -0.521 -4.013 1.595 -0.037 H13 7XC 28 7XC H6 H14 H 0 1 N N N N N N -33.818 -18.876 0.200 -6.124 -1.165 0.609 H14 7XC 29 7XC H5 H15 H 0 1 N N N N N N -34.519 -20.047 -0.867 -6.105 0.450 0.144 H15 7XC 30 # 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 7XC O C DOUB N N 1 7XC OXT C SING N N 2 7XC C CA SING N N 3 7XC CB CA SING N N 4 7XC CB CG SING N N 5 7XC CA N SING N N 6 7XC CD2 CG DOUB Y N 7 7XC CD2 CE2 SING Y N 8 7XC CG CD1 SING Y N 9 7XC CE2 CZ DOUB Y N 10 7XC CD1 CE1 DOUB Y N 11 7XC N3 C10 DOUB N N 12 7XC CZ CE1 SING Y N 13 7XC CZ N2 SING N N 14 7XC C10 N2 SING N N 15 7XC C10 N4 SING N N 16 7XC CD1 HD1 SING N N 17 7XC OXT HXT SING N N 18 7XC N3 H3 SING N N 19 7XC CB HB1 SING N N 20 7XC CB HB2 SING N N 21 7XC CA HA SING N N 22 7XC N H SING N N 23 7XC N H2 SING N N 24 7XC CD2 HD2 SING N N 25 7XC CE2 HE2 SING N N 26 7XC CE1 HE1 SING N N 27 7XC N2 H4 SING N N 28 7XC N4 H6 SING N N 29 7XC N4 H5 SING N N 30 # 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 7XC InChI InChI 1.03 "InChI=1S/C10H14N4O2/c11-8(9(15)16)5-6-1-3-7(4-2-6)14-10(12)13/h1-4,8H,5,11H2,(H,15,16)(H4,12,13,14)/t8-/m1/s1" 7XC InChIKey InChI 1.03 FYMNTAQFDTZISY-MRVPVSSYSA-N 7XC SMILES_CANONICAL CACTVS 3.385 "N[C@H](Cc1ccc(NC(N)=N)cc1)C(O)=O" 7XC SMILES CACTVS 3.385 "N[CH](Cc1ccc(NC(N)=N)cc1)C(O)=O" 7XC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/Nc1ccc(cc1)C[C@H](C(=O)O)N" 7XC SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CC(C(=O)O)N)NC(=N)N" # _pdbx_chem_comp_identifier.comp_id 7XC _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-azanyl-3-(4-carbamimidamidophenyl)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 7XC "Create component" 2017-02-02 PDBJ 7XC "Initial release" 2018-07-11 RCSB 7XC "Modify backbone" 2023-11-03 PDBE #