data_EJ1 # _chem_comp.id EJ1 _chem_comp.name "(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-12 _chem_comp.pdbx_modified_date 2018-03-02 _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 403.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJ1 _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 6C3C _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 EJ1 C2 C1 C 0 1 N N N -18.423 47.114 23.417 -4.282 1.291 0.494 C2 EJ1 1 EJ1 C3 C2 C 0 1 N N N -18.184 45.988 22.640 -3.030 1.770 0.276 C3 EJ1 2 EJ1 C4 C3 C 0 1 N N N -17.061 45.233 22.845 -1.968 0.857 0.062 C4 EJ1 3 EJ1 C5 C4 C 0 1 N N N -16.199 45.616 23.823 -2.251 -0.529 0.083 C5 EJ1 4 EJ1 C6 C5 C 0 1 N N N -16.446 46.742 24.591 -3.519 -0.943 0.306 C6 EJ1 5 EJ1 CB C6 C 0 1 N N N -17.048 41.066 21.719 1.841 2.085 -1.021 CB EJ1 6 EJ1 O3 O1 O 0 1 N N N -19.146 45.693 21.677 -2.799 3.110 0.264 O3 EJ1 7 EJ1 O1P O2 O 0 1 N N N -11.899 44.361 24.308 -0.224 -4.226 -1.769 O1P EJ1 8 EJ1 O2P O3 O 0 1 N N N -13.003 42.960 22.611 -1.701 -5.483 0.007 O2P EJ1 9 EJ1 O3P O4 O 0 1 N N N -11.807 45.077 21.934 0.334 -4.155 0.692 O3P EJ1 10 EJ1 O4P O5 O 0 1 N N N -13.985 45.230 23.140 -1.690 -2.855 -0.071 O4P EJ1 11 EJ1 N N1 N 0 1 N N N -17.737 43.436 21.305 -0.407 2.614 -0.185 N EJ1 12 EJ1 P P1 P 0 1 N N N -12.608 44.358 22.976 -0.795 -4.179 -0.264 P EJ1 13 EJ1 C2A C7 C 0 1 N N N -19.683 47.960 23.199 -5.422 2.251 0.717 C2A EJ1 14 EJ1 C4A C8 C 0 1 N N N -16.763 44.114 22.156 -0.655 1.320 -0.168 C4A EJ1 15 EJ1 C5A C9 C 0 1 N N N -14.927 44.820 24.090 -1.150 -1.533 -0.141 C5A EJ1 16 EJ1 N1 N2 N 0 1 N N N -17.562 47.456 24.387 -4.517 -0.047 0.507 N1 EJ1 17 EJ1 CA C10 C 0 1 N N N -17.862 42.190 21.042 0.797 3.054 -0.530 CA EJ1 18 EJ1 C C11 C 0 1 N N N -19.002 41.869 20.082 1.095 4.415 -0.439 C EJ1 19 EJ1 O O6 O 0 1 N N N -20.065 42.494 20.284 2.201 4.819 -0.757 O EJ1 20 EJ1 CG C12 C 0 1 N N N -16.694 39.875 20.807 2.614 1.520 0.172 CG EJ1 21 EJ1 CD C13 C 0 1 N N N -16.438 38.645 21.690 3.675 0.536 -0.326 CD EJ1 22 EJ1 NE N3 N 0 1 N N N -15.487 39.031 22.714 4.415 -0.004 0.817 NE EJ1 23 EJ1 CZ C14 C 0 1 N N N -14.757 38.059 23.496 5.425 -0.915 0.613 CZ EJ1 24 EJ1 NH1 N4 N 0 1 N N N -13.834 38.541 24.486 6.119 -1.422 1.686 NH1 EJ1 25 EJ1 NH2 N5 N 0 1 N N N -14.910 36.812 23.321 5.723 -1.297 -0.597 NH2 EJ1 26 EJ1 OXT O7 O 0 1 N N N -18.936 41.046 19.123 0.158 5.285 0.001 OXT EJ1 27 EJ1 H1 H1 H 0 1 N N N -15.742 47.044 25.352 -3.740 -2.000 0.322 H1 EJ1 28 EJ1 H2 H2 H 0 1 N N N -17.635 40.683 22.567 1.357 1.270 -1.559 H2 EJ1 29 EJ1 H3 H3 H 0 1 N N N -16.109 41.502 22.090 2.531 2.602 -1.689 H3 EJ1 30 EJ1 H4 H4 H 0 1 N N N -19.836 46.345 21.708 -3.589 3.647 0.420 H4 EJ1 31 EJ1 H5 H5 H 0 1 N N N -11.073 44.823 24.227 -0.910 -4.243 -2.450 H5 EJ1 32 EJ1 H6 H6 H 0 1 N N N -12.668 42.751 21.747 -1.225 -6.319 -0.092 H6 EJ1 33 EJ1 H7 H7 H 0 1 N N N -19.688 48.801 23.908 -6.344 1.691 0.869 H7 EJ1 34 EJ1 H8 H8 H 0 1 N N N -19.690 48.348 22.170 -5.217 2.860 1.598 H8 EJ1 35 EJ1 H9 H9 H 0 1 N N N -20.575 47.338 23.362 -5.528 2.897 -0.154 H9 EJ1 36 EJ1 H10 H10 H 0 1 N N N -15.767 43.703 22.236 0.146 0.614 -0.330 H10 EJ1 37 EJ1 H12 H12 H 0 1 N N N -15.126 43.743 23.986 -0.706 -1.373 -1.123 H12 EJ1 38 EJ1 H13 H13 H 0 1 N N N -14.556 45.028 25.105 -0.386 -1.413 0.627 H13 EJ1 39 EJ1 H15 H15 H 0 1 N N N -15.790 40.109 20.225 3.099 2.335 0.710 H15 EJ1 40 EJ1 H16 H16 H 0 1 N N N -17.529 39.672 20.121 1.925 1.004 0.840 H16 EJ1 41 EJ1 H17 H17 H 0 1 N N N -17.378 38.316 22.156 3.190 -0.279 -0.864 H17 EJ1 42 EJ1 H18 H18 H 0 1 N N N -16.024 37.827 21.083 4.364 1.053 -0.994 H18 EJ1 43 EJ1 H19 H19 H 0 1 N N N -15.331 40.004 22.885 4.192 0.280 1.717 H19 EJ1 44 EJ1 H20 H20 H 0 1 N N N -13.310 37.893 25.039 5.897 -1.138 2.586 H20 EJ1 45 EJ1 H21 H21 H 0 1 N N N -13.715 39.525 24.622 6.832 -2.065 1.542 H21 EJ1 46 EJ1 H22 H22 H 0 1 N N N -14.331 36.274 23.934 6.436 -1.939 -0.740 H22 EJ1 47 EJ1 H11 H11 H 0 1 N N N -17.754 48.251 24.963 -5.418 -0.369 0.665 H11 EJ1 48 EJ1 H14 H14 H 0 1 N N N -19.768 41.025 18.665 0.457 6.204 0.030 H14 EJ1 49 # 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 EJ1 OXT C SING N N 1 EJ1 C O DOUB N N 2 EJ1 C CA SING N N 3 EJ1 CG CD SING N N 4 EJ1 CG CB SING N N 5 EJ1 CA N DOUB N N 6 EJ1 CA CB SING N N 7 EJ1 N C4A SING N N 8 EJ1 O3 C3 SING N N 9 EJ1 CD NE SING N N 10 EJ1 O3P P DOUB N N 11 EJ1 C4A C4 DOUB N Z 12 EJ1 O2P P SING N N 13 EJ1 C3 C4 SING N N 14 EJ1 C3 C2 DOUB N N 15 EJ1 NE CZ SING N N 16 EJ1 C4 C5 SING N N 17 EJ1 P O4P SING N N 18 EJ1 P O1P SING N N 19 EJ1 O4P C5A SING N N 20 EJ1 C2A C2 SING N N 21 EJ1 NH2 CZ DOUB N N 22 EJ1 C2 N1 SING N N 23 EJ1 CZ NH1 SING N N 24 EJ1 C5 C5A SING N N 25 EJ1 C5 C6 DOUB N N 26 EJ1 N1 C6 SING N N 27 EJ1 C6 H1 SING N N 28 EJ1 CB H2 SING N N 29 EJ1 CB H3 SING N N 30 EJ1 O3 H4 SING N N 31 EJ1 O1P H5 SING N N 32 EJ1 O2P H6 SING N N 33 EJ1 C2A H7 SING N N 34 EJ1 C2A H8 SING N N 35 EJ1 C2A H9 SING N N 36 EJ1 C4A H10 SING N N 37 EJ1 C5A H12 SING N N 38 EJ1 C5A H13 SING N N 39 EJ1 CG H15 SING N N 40 EJ1 CG H16 SING N N 41 EJ1 CD H17 SING N N 42 EJ1 CD H18 SING N N 43 EJ1 NE H19 SING N N 44 EJ1 NH1 H20 SING N N 45 EJ1 NH1 H21 SING N N 46 EJ1 NH2 H22 SING N N 47 EJ1 N1 H11 SING N N 48 EJ1 OXT H14 SING N N 49 # 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 EJ1 SMILES ACDLabs 12.01 "C=1(NC=C(C(\C=1O)=C\N=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C" EJ1 InChI InChI 1.03 "InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+" EJ1 InChIKey InChI 1.03 RHCMSTSZICWJMS-GXVFZPQQSA-N EJ1 SMILES_CANONICAL CACTVS 3.385 "CC1=C(O)\C(=C/N=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O" EJ1 SMILES CACTVS 3.385 "CC1=C(O)C(=CN=C(CCCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O" EJ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(\N)/NCCC\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O" EJ1 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=C(C(=CN=C(CCCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)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 EJ1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid" EJ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-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 EJ1 "Create component" 2018-01-12 RCSB EJ1 "Modify aromatic_flag" 2018-01-22 RCSB EJ1 "Initial release" 2018-03-07 RCSB #