data_A5R # _chem_comp.id A5R _chem_comp.name "amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H23 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2011-01-28 _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 259.325 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A5R _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 1IHT _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.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 A5R C1 C C 0 1 N N N Y N N 14.707 18.547 18.343 0.663 1.680 -0.026 C A5R 1 A5R N N N 0 1 N N N Y Y N 16.115 18.399 20.471 -1.323 3.065 0.179 N A5R 2 A5R O1 O O 0 1 N N N N N N 13.788 19.256 17.871 1.056 2.500 -0.821 O A5R 3 A5R CA CA C 0 1 N N S Y N N 14.785 18.283 19.858 -0.750 1.749 0.493 CA A5R 4 A5R CB CB C 0 1 N N N N N N 13.798 19.213 20.642 -1.590 0.656 -0.171 CB A5R 5 A5R CD CD C 0 1 N N N N N N 12.370 19.159 22.740 -3.831 -0.448 -0.218 CD A5R 6 A5R NE NE N 0 1 N N N N N N 11.672 18.113 23.461 -5.172 -0.458 0.372 NE A5R 7 A5R CG CG C 0 1 N N N N N N 13.320 18.431 21.822 -2.991 0.645 0.445 CG A5R 8 A5R CZ CZ C 0 1 N N N N N N 10.878 18.359 24.509 -6.105 -1.358 -0.066 CZ A5R 9 A5R NH1 NH1 N 0 1 N N N N N N 10.702 19.618 24.965 -5.794 -2.224 -1.029 NH1 A5R 10 A5R NH2 NH2 N 1 1 N N N N N N 10.245 17.322 25.059 -7.324 -1.367 0.470 NH2 A5R 11 A5R C C1 C 0 1 N N N Y N Y 15.322 17.907 13.182 6.173 -1.307 0.042 C1 A5R 12 A5R O O1 O 0 1 N N N Y N Y 15.021 16.712 13.254 5.779 -2.130 0.834 O1 A5R 13 A5R C2 C2 C 0 1 N N N Y N N 16.628 18.524 13.691 5.251 -0.211 -0.427 C2 A5R 14 A5R C3 C3 C 0 1 N N N Y N N 16.945 18.273 15.176 3.886 -0.370 0.246 C3 A5R 15 A5R C4 C4 C 0 1 N N N Y N N 15.830 18.789 16.060 2.950 0.743 -0.230 C4 A5R 16 A5R C5 C5 C 0 1 N N N Y N N 15.973 18.325 17.500 1.585 0.585 0.443 C5 A5R 17 A5R H2 H1N H 0 1 N Y N Y Y N 16.049 18.208 21.450 -0.824 3.800 0.658 H1N A5R 18 A5R H H2N H 0 1 N N N Y Y N 16.737 17.742 20.045 -1.335 3.227 -0.817 H2N A5R 19 A5R HA HA H 0 1 N N N Y N N 14.503 17.223 19.941 -0.749 1.601 1.572 HA A5R 20 A5R H1B H1B H 0 1 N N N N N N 14.312 20.128 20.971 -1.665 0.854 -1.240 H1B A5R 21 A5R H2B H2B H 0 1 N N N N N N 12.950 19.499 20.002 -1.116 -0.312 -0.013 H2B A5R 22 A5R H1D H1D H 0 1 N N N N N N 11.666 19.780 22.167 -3.357 -1.416 -0.060 H1D A5R 23 A5R H2D H2D H 0 1 N N N N N N 12.916 19.818 23.431 -3.906 -0.250 -1.288 H2D A5R 24 A5R HNE HNE H 0 1 N N N N N N 11.789 17.166 23.162 -5.398 0.172 1.073 HNE A5R 25 A5R H1G H1G H 0 1 N N N N N N 12.796 17.542 21.440 -2.916 0.447 1.514 H1G A5R 26 A5R H2G H2G H 0 1 N N N N N N 14.204 18.151 22.414 -3.465 1.614 0.287 H2G A5R 27 A5R H1H1 H1H1 H 0 0 N N N N N N 10.085 19.790 25.733 -4.906 -2.217 -1.420 H1H1 A5R 28 A5R H2H1 H2H1 H 0 0 N N N N N N 11.189 20.378 24.535 -6.456 -2.862 -1.340 H2H1 A5R 29 A5R H1H2 H1H2 H 0 0 N N N N N N 9.622 17.467 25.828 -7.550 -0.737 1.171 H1H2 A5R 30 A5R H2H2 H2H2 H 0 0 N N N N N N 10.393 16.400 24.702 -7.985 -2.005 0.159 H2H2 A5R 31 A5R OXT O3 O 0 1 N Y N Y N Y 14.374 18.788 12.573 7.432 -1.368 -0.419 O3 A5R 32 A5R H12 H12 H 0 1 N N N Y N N 17.450 18.094 13.100 5.675 0.758 -0.164 H12 A5R 33 A5R H22 H22 H 0 1 N N N Y N N 16.558 19.612 13.547 5.132 -0.274 -1.509 H22 A5R 34 A5R H13 H13 H 0 1 N N N Y N N 17.061 17.191 15.340 3.462 -1.339 -0.016 H13 A5R 35 A5R H23 H23 H 0 1 N N N Y N N 17.878 18.794 15.436 4.005 -0.306 1.328 H23 A5R 36 A5R H14 H14 H 0 1 N N N Y N N 15.851 19.889 16.043 3.374 1.712 0.033 H14 A5R 37 A5R H24 H24 H 0 1 N N N Y N N 14.872 18.418 15.667 2.831 0.680 -1.312 H24 A5R 38 A5R H15 H15 H 0 1 N N N Y N N 16.196 17.248 17.493 1.704 0.648 1.525 H15 A5R 39 A5R H25 H25 H 0 1 N N N Y N N 16.796 18.890 17.962 1.161 -0.384 0.181 H25 A5R 40 A5R HXT H231 H 0 0 N Y N Y N Y 13.611 18.293 12.300 7.986 -2.089 -0.090 H231 A5R 41 # 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 A5R C1 CA SING N N 1 A5R N H2 SING N N 2 A5R N H SING N N 3 A5R O1 C1 DOUB N N 4 A5R CA N SING N N 5 A5R CA CB SING N N 6 A5R CA HA SING N N 7 A5R CB CG SING N N 8 A5R CB H1B SING N N 9 A5R CB H2B SING N N 10 A5R CD NE SING N N 11 A5R CD H1D SING N N 12 A5R CD H2D SING N N 13 A5R NE CZ SING N N 14 A5R NE HNE SING N N 15 A5R CG CD SING N N 16 A5R CG H1G SING N N 17 A5R CG H2G SING N N 18 A5R CZ NH1 SING N N 19 A5R CZ NH2 DOUB N N 20 A5R NH1 H1H1 SING N N 21 A5R NH1 H2H1 SING N N 22 A5R NH2 H1H2 SING N N 23 A5R NH2 H2H2 SING N N 24 A5R C O DOUB N N 25 A5R C C2 SING N N 26 A5R C OXT SING N N 27 A5R C2 C3 SING N N 28 A5R C2 H12 SING N N 29 A5R C2 H22 SING N N 30 A5R C3 C4 SING N N 31 A5R C3 H13 SING N N 32 A5R C3 H23 SING N N 33 A5R C4 C5 SING N N 34 A5R C4 H14 SING N N 35 A5R C4 H24 SING N N 36 A5R C5 C1 SING N N 37 A5R C5 H15 SING N N 38 A5R C5 H25 SING N N 39 A5R OXT HXT SING N N 40 # 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 A5R SMILES ACDLabs 12.01 "O=C(CCCCC(=O)O)C(N)CCCNC(=[NH2+])\N" A5R SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O" A5R SMILES CACTVS 3.370 "N[CH](CCCNC(N)=[NH2+])C(=O)CCCCC(O)=O" A5R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCC(=O)O)CC(=O)[C@H](CCCNC(=[NH2+])N)N" A5R SMILES "OpenEye OEToolkits" 1.7.0 "C(CCC(=O)O)CC(=O)C(CCCNC(=[NH2+])N)N" A5R InChI InChI 1.03 "InChI=1S/C11H22N4O3/c12-8(4-3-7-15-11(13)14)9(16)5-1-2-6-10(17)18/h8H,1-7,12H2,(H,17,18)(H4,13,14,15)/p+1/t8-/m0/s1" A5R InChIKey InChI 1.03 MYCFGDIVKLHPEU-QMMMGPOBSA-O # 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 A5R "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(4S)-4-amino-9-carboxy-5-oxononyl]amino}methaniminium" A5R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-4-azanyl-10-hydroxy-5,10-dioxo-decyl]amino]methylidene]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A5R "Create component" 2011-01-28 RCSB A5R "Modify descriptor" 2011-06-04 RCSB A5R "Modify backbone" 2023-11-03 PDBE #