data_7VO # _chem_comp.id 7VO _chem_comp.name "(2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-19 _chem_comp.pdbx_modified_date 2017-04-14 _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 362.315 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VO _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 5WYA _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.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 7VO P P1 P 0 1 N N N 2.988 0.640 30.720 3.893 1.911 0.162 P 7VO 1 7VO C5A C1 C 0 1 N N N 1.883 2.888 29.926 1.807 0.253 0.368 C5A 7VO 2 7VO C5 C2 C 0 1 Y N N 1.268 4.089 30.285 1.444 -1.181 0.084 C5 7VO 3 7VO C6 C3 C 0 1 Y N N -0.118 4.126 30.275 2.380 -2.046 -0.451 C6 7VO 4 7VO N1 N1 N 0 1 Y N N -0.757 5.263 30.548 2.072 -3.304 -0.704 N1 7VO 5 7VO C2 C4 C 0 1 Y N N -0.069 6.451 30.849 0.871 -3.788 -0.460 C2 7VO 6 7VO C2A C5 C 0 1 N N N -0.745 7.614 31.127 0.572 -5.232 -0.767 C2A 7VO 7 7VO C3 C6 C 0 1 Y N N 1.317 6.439 30.825 -0.122 -2.980 0.078 C3 7VO 8 7VO C4 C7 C 0 1 Y N N 2.003 5.280 30.521 0.170 -1.650 0.361 C4 7VO 9 7VO C4A C8 C 0 1 N N N 3.385 5.326 30.631 -0.876 -0.740 0.951 C4A 7VO 10 7VO N N2 N 0 1 N N N 4.220 5.665 29.499 -1.625 -0.088 -0.132 N 7VO 11 7VO CA C9 C 0 1 N N S 5.652 5.780 29.946 -2.656 0.810 0.407 CA 7VO 12 7VO CB C10 C 0 1 N N S 6.646 5.580 28.769 -2.975 1.896 -0.622 CB 7VO 13 7VO C C11 C 0 1 N N N 5.948 7.133 30.650 -3.903 0.019 0.706 C 7VO 14 7VO O O1 O 0 1 N N N 7.079 7.274 31.128 -4.984 0.636 1.210 O 7VO 15 7VO OXT O2 O 0 1 N N N 5.044 7.987 30.728 -3.931 -1.170 0.492 OXT 7VO 16 7VO O3P O3 O 0 1 N N N 3.271 0.577 32.142 5.448 1.772 -0.231 O3P 7VO 17 7VO O1P O4 O 0 1 N N N 3.979 1.309 29.896 3.778 2.362 1.567 O1P 7VO 18 7VO O2P O5 O 0 1 N N N 2.190 -0.452 30.132 3.188 2.987 -0.806 O2P 7VO 19 7VO O4P O6 O 0 1 N N N 1.850 1.829 30.851 3.168 0.483 -0.004 O4P 7VO 20 7VO O3 O7 O 0 1 N N N 2.036 7.561 31.122 -1.359 -3.484 0.328 O3 7VO 21 7VO CG2 C12 C 0 1 N N N 6.595 4.110 28.240 -3.603 1.256 -1.862 CG2 7VO 22 7VO CG1 C13 C 0 1 N N N 6.299 6.589 27.696 -3.955 2.901 -0.015 CG1 7VO 23 7VO CD1 C14 C 0 1 N N N 7.390 6.481 26.611 -4.178 4.054 -0.997 CD1 7VO 24 7VO H1 H1 H 0 1 N N N 1.397 2.534 29.005 1.157 0.913 -0.206 H1 7VO 25 7VO H2 H2 H 0 1 N N N 2.940 3.110 29.720 1.682 0.456 1.432 H2 7VO 26 7VO H3 H3 H 0 1 N N N -0.680 3.233 30.046 3.375 -1.688 -0.666 H3 7VO 27 7VO H4 H4 H 0 1 N N N -1.828 7.432 31.069 0.799 -5.844 0.106 H4 7VO 28 7VO H5 H5 H 0 1 N N N -0.485 7.956 32.140 -0.482 -5.339 -1.022 H5 7VO 29 7VO H6 H6 H 0 1 N N N -0.463 8.386 30.395 1.184 -5.559 -1.608 H6 7VO 30 7VO H7 H7 H 0 1 N N N 3.704 4.327 30.964 -1.561 -1.324 1.566 H7 7VO 31 7VO H8 H8 H 0 1 N N N 3.610 6.064 31.415 -0.393 0.019 1.566 H8 7VO 32 7VO H9 H9 H 0 1 N N N 3.920 6.538 29.114 -2.030 -0.771 -0.754 H9 7VO 33 7VO H11 H11 H 0 1 N N N 5.844 4.981 30.677 -2.291 1.273 1.324 H11 7VO 34 7VO H12 H12 H 0 1 N N N 7.664 5.782 29.134 -2.056 2.410 -0.904 H12 7VO 35 7VO H13 H13 H 0 1 N N N 7.140 8.121 31.553 -5.761 0.087 1.385 H13 7VO 36 7VO H14 H14 H 0 1 N N N 4.101 1.004 32.319 5.948 2.596 -0.154 H14 7VO 37 7VO H15 H15 H 0 1 N N N 2.449 -0.582 29.227 3.226 2.755 -1.744 H15 7VO 38 7VO H16 H16 H 0 1 N N N 1.442 8.278 31.310 -1.460 -3.856 1.215 H16 7VO 39 7VO H17 H17 H 0 1 N N N 6.854 3.417 29.054 -4.522 0.742 -1.579 H17 7VO 40 7VO H18 H18 H 0 1 N N N 5.581 3.886 27.877 -3.830 2.030 -2.595 H18 7VO 41 7VO H19 H19 H 0 1 N N N 7.314 3.992 27.416 -2.904 0.540 -2.294 H19 7VO 42 7VO H20 H20 H 0 1 N N N 6.287 7.604 28.121 -4.905 2.407 0.186 H20 7VO 43 7VO H21 H21 H 0 1 N N N 5.313 6.360 27.265 -3.545 3.292 0.917 H21 7VO 44 7VO H22 H22 H 0 1 N N N 7.179 7.200 25.805 -3.227 4.549 -1.197 H22 7VO 45 7VO H23 H23 H 0 1 N N N 8.371 6.705 27.054 -4.588 3.663 -1.928 H23 7VO 46 7VO H24 H24 H 0 1 N N N 7.398 5.461 26.199 -4.876 4.770 -0.564 H24 7VO 47 # 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 7VO CD1 CG1 SING N N 1 7VO CG1 CB SING N N 2 7VO CG2 CB SING N N 3 7VO CB CA SING N N 4 7VO N CA SING N N 5 7VO N C4A SING N N 6 7VO O1P P DOUB N N 7 7VO C5A C5 SING N N 8 7VO C5A O4P SING N N 9 7VO CA C SING N N 10 7VO O2P P SING N N 11 7VO C6 C5 DOUB Y N 12 7VO C6 N1 SING Y N 13 7VO C5 C4 SING Y N 14 7VO C4 C4A SING N N 15 7VO C4 C3 DOUB Y N 16 7VO N1 C2 DOUB Y N 17 7VO C OXT DOUB N N 18 7VO C O SING N N 19 7VO P O4P SING N N 20 7VO P O3P SING N N 21 7VO C3 C2 SING Y N 22 7VO C3 O3 SING N N 23 7VO C2 C2A SING N N 24 7VO C5A H1 SING N N 25 7VO C5A H2 SING N N 26 7VO C6 H3 SING N N 27 7VO C2A H4 SING N N 28 7VO C2A H5 SING N N 29 7VO C2A H6 SING N N 30 7VO C4A H7 SING N N 31 7VO C4A H8 SING N N 32 7VO N H9 SING N N 33 7VO CA H11 SING N N 34 7VO CB H12 SING N N 35 7VO O H13 SING N N 36 7VO O3P H14 SING N N 37 7VO O2P H15 SING N N 38 7VO O3 H16 SING N N 39 7VO CG2 H17 SING N N 40 7VO CG2 H18 SING N N 41 7VO CG2 H19 SING N N 42 7VO CG1 H20 SING N N 43 7VO CG1 H21 SING N N 44 7VO CD1 H22 SING N N 45 7VO CD1 H23 SING N N 46 7VO CD1 H24 SING N N 47 # 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 7VO InChI InChI 1.03 "InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1" 7VO InChIKey InChI 1.03 GZZDWFDWHXPWJK-UFBFGSQYSA-N 7VO SMILES_CANONICAL CACTVS 3.385 "CC[C@H](C)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" 7VO SMILES CACTVS 3.385 "CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O" 7VO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@H](C)[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O" 7VO SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=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 7VO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]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 7VO "Create component" 2017-01-19 PDBJ 7VO "Initial release" 2017-04-19 RCSB #