data_EQJ # _chem_comp.id EQJ _chem_comp.name "(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine" _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 2018-01-28 _chem_comp.pdbx_modified_date 2018-08-31 _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 EQJ _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 6C8T _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 EQJ C01 C1 C 0 1 N N N 45.840 213.166 216.048 0.925 3.402 3.739 C01 EQJ 1 EQJ C02 C2 C 0 1 Y N N 44.320 213.157 216.236 1.319 2.430 2.657 C02 EQJ 2 EQJ C04 C3 C 0 1 Y N N 42.393 214.290 216.925 2.882 0.965 1.801 C04 EQJ 3 EQJ C05 C4 C 0 1 Y N N 41.613 213.203 216.591 2.080 0.657 0.722 C05 EQJ 4 EQJ C06 C5 C 0 1 N N N 40.072 213.303 216.803 2.545 -0.328 -0.319 C06 EQJ 5 EQJ C12 C6 C 0 1 Y N N 42.200 212.036 216.025 0.831 1.277 0.605 C12 EQJ 6 EQJ C13 C7 C 0 1 N N N 41.330 210.822 215.680 -0.059 0.984 -0.536 C13 EQJ 7 EQJ C15 C8 C 0 1 N N S 41.161 208.333 215.447 -2.092 1.276 -1.758 C15 EQJ 8 EQJ C16 C9 C 0 1 N N N 39.612 208.457 215.253 -3.413 0.702 -1.240 C16 EQJ 9 EQJ C17 C10 C 0 1 N N N 39.074 209.171 213.997 -3.154 -0.649 -0.571 C17 EQJ 10 EQJ C18 C11 C 0 1 N N N 37.538 209.321 214.182 -4.474 -1.224 -0.054 C18 EQJ 11 EQJ C20 C12 C 0 1 N N N 36.747 211.633 213.509 -5.270 -3.227 1.130 C20 EQJ 12 EQJ C23 C13 C 0 1 N N N 41.834 207.530 214.336 -2.362 2.546 -2.523 C23 EQJ 13 EQJ C26 C14 C 0 1 Y N N 43.583 212.023 215.874 0.448 2.187 1.604 C26 EQJ 14 EQJ N03 N1 N 0 1 Y N N 43.713 214.240 216.743 2.487 1.825 2.720 N03 EQJ 15 EQJ N14 N2 N 0 1 N N N 41.856 209.613 215.682 -1.209 1.568 -0.626 N14 EQJ 16 EQJ N19 N3 N 0 1 N N N 36.985 210.221 213.166 -4.226 -2.518 0.587 N19 EQJ 17 EQJ N21 N4 N 0 1 N N N 36.181 212.500 212.516 -6.482 -2.749 1.076 N21 EQJ 18 EQJ N22 N5 N 0 1 N N N 37.031 212.048 214.723 -5.038 -4.441 1.732 N22 EQJ 19 EQJ O07 O1 O 0 1 N N N 39.701 212.400 217.816 3.845 -0.809 0.027 O07 EQJ 20 EQJ O09 O2 O 0 1 N N N 38.015 211.562 219.491 3.861 -3.283 -0.863 O09 EQJ 21 EQJ O10 O3 O 0 1 N N N 37.460 211.169 217.140 4.763 -1.380 -2.254 O10 EQJ 22 EQJ O11 O4 O 0 1 N N N 37.351 213.448 217.969 6.123 -2.092 -0.252 O11 EQJ 23 EQJ O24 O5 O 0 1 N N N 41.247 206.537 213.826 -1.868 3.587 -2.161 O24 EQJ 24 EQJ O25 O6 O 0 1 N N N 42.996 207.806 213.958 -3.152 2.520 -3.609 O25 EQJ 25 EQJ O27 O7 O 0 1 N N N 44.212 210.917 215.368 -0.753 2.816 1.542 O27 EQJ 26 EQJ P08 P1 P 0 1 N N N 38.101 212.134 218.087 4.651 -1.880 -0.866 P08 EQJ 27 EQJ H011 H1 H 0 0 N N N 46.245 214.133 216.381 1.256 4.404 3.465 H011 EQJ 28 EQJ H012 H2 H 0 0 N N N 46.288 212.356 216.643 -0.159 3.397 3.856 H012 EQJ 29 EQJ H013 H3 H 0 0 N N N 46.079 213.015 214.985 1.393 3.110 4.679 H013 EQJ 30 EQJ H041 H4 H 0 0 N N N 41.936 215.179 217.333 3.850 0.494 1.895 H041 EQJ 31 EQJ H062 H5 H 0 0 N N N 39.804 214.327 217.103 1.848 -1.165 -0.364 H062 EQJ 32 EQJ H061 H6 H 0 0 N N N 39.552 213.046 215.868 2.586 0.163 -1.292 H061 EQJ 33 EQJ H131 H7 H 0 0 N N N 40.287 210.957 215.435 0.251 0.282 -1.296 H131 EQJ 34 EQJ H151 H8 H 0 0 N N N 41.292 207.739 216.364 -1.613 0.551 -2.415 H151 EQJ 35 EQJ H161 H9 H 0 0 N N N 39.220 208.999 216.126 -3.848 1.389 -0.515 H161 EQJ 36 EQJ H162 H10 H 0 0 N N N 39.205 207.435 215.243 -4.102 0.568 -2.074 H162 EQJ 37 EQJ H172 H11 H 0 0 N N N 39.290 208.572 213.100 -2.718 -1.336 -1.297 H172 EQJ 38 EQJ H171 H12 H 0 0 N N N 39.541 210.162 213.897 -2.464 -0.516 0.262 H171 EQJ 39 EQJ H181 H13 H 0 0 N N N 37.332 209.733 215.181 -4.910 -0.537 0.672 H181 EQJ 40 EQJ H182 H14 H 0 0 N N N 37.064 208.333 214.087 -5.163 -1.357 -0.887 H182 EQJ 41 EQJ H191 H15 H 0 0 N N N 36.772 209.880 212.250 -3.324 -2.874 0.628 H191 EQJ 42 EQJ H211 H16 H 0 0 N N N 36.039 213.426 212.865 -7.219 -3.249 1.459 H211 EQJ 43 EQJ H221 H18 H 0 0 N N N 37.402 211.408 215.396 -4.136 -4.797 1.773 H221 EQJ 44 EQJ H1 H19 H 0 1 N N N 36.876 213.004 214.974 -5.775 -4.942 2.115 H1 EQJ 45 EQJ H2 H20 H 0 1 N N N 37.575 210.720 219.464 3.750 -3.670 0.016 H2 EQJ 46 EQJ H3 H21 H 0 1 N N N 36.655 213.359 217.329 6.666 -2.726 -0.740 H3 EQJ 47 EQJ H4 H22 H 0 1 N N N 43.273 207.179 213.300 -3.296 3.359 -4.067 H4 EQJ 48 EQJ H271 H23 H 0 0 N N N 45.148 211.074 215.332 -1.470 2.340 1.982 H271 EQJ 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 EQJ N21 C20 DOUB N N 1 EQJ N19 C20 SING N N 2 EQJ N19 C18 SING N N 3 EQJ C20 N22 SING N N 4 EQJ O24 C23 DOUB N N 5 EQJ O25 C23 SING N N 6 EQJ C17 C18 SING N N 7 EQJ C17 C16 SING N N 8 EQJ C23 C15 SING N N 9 EQJ C16 C15 SING N N 10 EQJ O27 C26 SING N N 11 EQJ C15 N14 SING N N 12 EQJ C13 N14 DOUB N N 13 EQJ C13 C12 SING N N 14 EQJ C26 C12 DOUB Y N 15 EQJ C26 C02 SING Y N 16 EQJ C12 C05 SING Y N 17 EQJ C01 C02 SING N N 18 EQJ C02 N03 DOUB Y N 19 EQJ C05 C06 SING N N 20 EQJ C05 C04 DOUB Y N 21 EQJ N03 C04 SING Y N 22 EQJ C06 O07 SING N N 23 EQJ O10 P08 DOUB N N 24 EQJ O07 P08 SING N N 25 EQJ O11 P08 SING N N 26 EQJ P08 O09 SING N N 27 EQJ C01 H011 SING N N 28 EQJ C01 H012 SING N N 29 EQJ C01 H013 SING N N 30 EQJ C04 H041 SING N N 31 EQJ C06 H062 SING N N 32 EQJ C06 H061 SING N N 33 EQJ C13 H131 SING N N 34 EQJ C15 H151 SING N N 35 EQJ C16 H161 SING N N 36 EQJ C16 H162 SING N N 37 EQJ C17 H172 SING N N 38 EQJ C17 H171 SING N N 39 EQJ C18 H181 SING N N 40 EQJ C18 H182 SING N N 41 EQJ N19 H191 SING N N 42 EQJ N21 H211 SING N N 43 EQJ N22 H221 SING N N 44 EQJ N22 H1 SING N N 45 EQJ O09 H2 SING N N 46 EQJ O11 H3 SING N N 47 EQJ O25 H4 SING N N 48 EQJ O27 H271 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 EQJ SMILES ACDLabs 12.01 "Cc1ncc(COP(O)(=O)O)c(\C=N\C(CCCNC(\N)=N)C(=O)O)c1O" EQJ 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/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1" EQJ InChIKey InChI 1.03 PFHOMURYEGODJI-GBCOYWTISA-N EQJ SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCCNC(N)=N)C(O)=O)c1O" EQJ SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCCNC(N)=N)C(O)=O)c1O" EQJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O" EQJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCNC(=N)N)C(=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 EQJ "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine" EQJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-5-carbamimidamido-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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 EQJ "Create component" 2018-01-28 RCSB EQJ "Initial release" 2018-09-05 RCSB #