data_7GR # _chem_comp.id 7GR _chem_comp.name "(2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-21 _chem_comp.pdbx_modified_date 2017-08-11 _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 415.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GR _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 5M5F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7GR C2 C1 C 0 1 N N N 10.104 38.360 -3.616 2.211 -0.690 -0.269 C2 7GR 1 7GR C9 C2 C 0 1 N N S 7.878 41.381 -4.251 5.842 0.496 -0.015 C9 7GR 2 7GR C10 C3 C 0 1 N N N 8.234 42.431 -5.272 5.811 2.001 0.035 C10 7GR 3 7GR C14 C4 C 0 1 N N N 7.340 41.943 -2.917 6.986 0.039 -0.922 C14 7GR 4 7GR C19 C5 C 0 1 N N N 9.201 41.838 -1.232 8.117 -1.952 -1.922 C19 7GR 5 7GR C31 C6 C 0 1 N N N 11.882 40.116 -6.696 -1.438 -0.319 1.739 C31 7GR 6 7GR N1 N1 N 0 1 N N N 11.227 38.866 -4.377 1.232 -0.796 0.822 N1 7GR 7 7GR C5 C7 C 0 1 N N N 8.843 39.172 -3.742 3.519 -0.179 0.278 C5 7GR 8 7GR O6 O1 O 0 1 N N N 7.745 38.708 -3.501 3.625 0.072 1.459 O6 7GR 9 7GR N7 N2 N 0 1 N N N 9.015 40.496 -4.089 4.570 -0.001 -0.547 N7 7GR 10 7GR O11 O2 O 0 1 N N N 9.388 42.496 -5.774 4.828 2.598 -0.335 O11 7GR 11 7GR O12 O3 O 0 1 N N N 7.319 43.202 -5.640 6.876 2.680 0.491 O12 7GR 12 7GR C17 C8 C 0 1 N N N 8.354 42.767 -2.135 7.070 -1.489 -0.907 C17 7GR 13 7GR C23 C9 C 0 1 N N N 7.619 43.738 -1.211 7.471 -1.964 0.491 C23 7GR 14 7GR P28 P1 P 0 1 N N N 11.410 38.510 -5.987 -0.258 -0.167 0.358 P28 7GR 15 7GR O29 O4 O 0 1 N N N 12.487 37.484 -6.239 -0.087 1.385 -0.033 O29 7GR 16 7GR O30 O5 O 0 1 N N N 10.062 38.035 -6.536 -0.768 -0.917 -0.811 O30 7GR 17 7GR C39 C10 C 0 1 N N N 13.610 41.721 -10.893 -5.865 -1.026 -0.031 C39 7GR 18 7GR C42 C11 C 0 1 Y N N 14.996 41.213 -11.365 -7.128 -0.286 -0.392 C42 7GR 19 7GR C43 C12 C 0 1 Y N N 16.160 41.365 -10.589 -7.290 0.222 -1.667 C43 7GR 20 7GR C45 C13 C 0 1 Y N N 17.393 40.926 -11.088 -8.448 0.901 -1.999 C45 7GR 21 7GR C47 C14 C 0 1 Y N N 17.497 40.309 -12.329 -9.443 1.071 -1.055 C47 7GR 22 7GR C49 C15 C 0 1 Y N N 16.338 40.174 -13.081 -9.281 0.563 0.221 C49 7GR 23 7GR C51 C16 C 0 1 Y N N 15.112 40.638 -12.614 -8.126 -0.121 0.550 C51 7GR 24 7GR N34 N3 N 0 1 N N N 12.671 39.933 -7.903 -2.736 0.228 1.336 N34 7GR 25 7GR C36 C17 C 0 1 N N N 12.545 40.884 -8.937 -3.691 -0.590 0.852 C36 7GR 26 7GR O37 O6 O 0 1 N N N 11.964 41.928 -8.809 -3.477 -1.781 0.751 O37 7GR 27 7GR O38 O7 O 0 1 N N N 13.147 40.568 -10.158 -4.884 -0.086 0.481 O38 7GR 28 7GR H1 H1 H 0 1 N N N 9.889 37.338 -3.960 2.363 -1.672 -0.717 H1 7GR 29 7GR H2 H2 H 0 1 N N N 10.392 38.336 -2.555 1.838 0.001 -1.025 H2 7GR 30 7GR H3 H3 H 0 1 N N N 7.061 40.786 -4.685 5.994 0.102 0.989 H3 7GR 31 7GR H4 H4 H 0 1 N N N 6.472 42.582 -3.136 6.803 0.383 -1.940 H4 7GR 32 7GR H5 H5 H 0 1 N N N 7.024 41.097 -2.288 7.925 0.458 -0.560 H5 7GR 33 7GR H6 H6 H 0 1 N N N 9.931 42.438 -0.670 8.212 -3.037 -1.877 H6 7GR 34 7GR H7 H7 H 0 1 N N N 8.541 41.310 -0.528 7.806 -1.656 -2.925 H7 7GR 35 7GR H8 H8 H 0 1 N N N 9.732 41.105 -1.856 9.078 -1.493 -1.689 H8 7GR 36 7GR H9 H9 H 0 1 N N N 12.475 40.676 -5.958 -1.554 -1.370 2.004 H9 7GR 37 7GR H10 H10 H 0 1 N N N 10.972 40.684 -6.942 -1.063 0.233 2.601 H10 7GR 38 7GR H11 H11 H 0 1 N N N 12.052 38.534 -3.919 1.572 -0.343 1.657 H11 7GR 39 7GR H12 H12 H 0 1 N N N 9.939 40.851 -4.231 4.485 -0.202 -1.492 H12 7GR 40 7GR H13 H13 H 0 1 N N N 7.649 43.788 -6.311 6.809 3.644 0.504 H13 7GR 41 7GR H14 H14 H 0 1 N N N 9.009 43.320 -2.824 6.099 -1.908 -1.169 H14 7GR 42 7GR H15 H15 H 0 1 N N N 8.352 44.333 -0.646 6.726 -1.634 1.215 H15 7GR 43 7GR H16 H16 H 0 1 N N N 6.987 44.409 -1.812 7.531 -3.052 0.502 H16 7GR 44 7GR H17 H17 H 0 1 N N N 6.989 43.171 -0.510 8.442 -1.544 0.753 H17 7GR 45 7GR H18 H18 H 0 1 N N N 12.114 36.738 -6.693 0.244 1.938 0.688 H18 7GR 46 7GR H19 H19 H 0 1 N N N 13.700 42.606 -10.246 -6.087 -1.772 0.732 H19 7GR 47 7GR H20 H20 H 0 1 N N N 12.951 41.953 -11.743 -5.468 -1.520 -0.917 H20 7GR 48 7GR H21 H21 H 0 1 N N N 16.103 41.819 -9.611 -6.512 0.089 -2.405 H21 7GR 49 7GR H22 H22 H 0 1 N N N 18.284 41.070 -10.495 -8.575 1.298 -2.995 H22 7GR 50 7GR H23 H23 H 0 1 N N N 18.446 39.947 -12.695 -10.348 1.602 -1.313 H23 7GR 51 7GR H24 H24 H 0 1 N N N 16.389 39.699 -14.049 -10.061 0.692 0.957 H24 7GR 52 7GR H25 H25 H 0 1 N N N 14.236 40.547 -13.240 -7.999 -0.518 1.546 H25 7GR 53 7GR H26 H26 H 0 1 N N N 13.288 39.152 -7.998 -2.907 1.180 1.416 H26 7GR 54 # 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 7GR C49 C51 DOUB Y N 1 7GR C49 C47 SING Y N 2 7GR C51 C42 SING Y N 3 7GR C47 C45 DOUB Y N 4 7GR C42 C39 SING N N 5 7GR C42 C43 DOUB Y N 6 7GR C45 C43 SING Y N 7 7GR C39 O38 SING N N 8 7GR O38 C36 SING N N 9 7GR C36 O37 DOUB N N 10 7GR C36 N34 SING N N 11 7GR N34 C31 SING N N 12 7GR C31 P28 SING N N 13 7GR O30 P28 DOUB N N 14 7GR O29 P28 SING N N 15 7GR P28 N1 SING N N 16 7GR O11 C10 DOUB N N 17 7GR O12 C10 SING N N 18 7GR C10 C9 SING N N 19 7GR N1 C2 SING N N 20 7GR C9 N7 SING N N 21 7GR C9 C14 SING N N 22 7GR N7 C5 SING N N 23 7GR C5 C2 SING N N 24 7GR C5 O6 DOUB N N 25 7GR C14 C17 SING N N 26 7GR C17 C19 SING N N 27 7GR C17 C23 SING N N 28 7GR C2 H1 SING N N 29 7GR C2 H2 SING N N 30 7GR C9 H3 SING N N 31 7GR C14 H4 SING N N 32 7GR C14 H5 SING N N 33 7GR C19 H6 SING N N 34 7GR C19 H7 SING N N 35 7GR C19 H8 SING N N 36 7GR C31 H9 SING N N 37 7GR C31 H10 SING N N 38 7GR N1 H11 SING N N 39 7GR N7 H12 SING N N 40 7GR O12 H13 SING N N 41 7GR C17 H14 SING N N 42 7GR C23 H15 SING N N 43 7GR C23 H16 SING N N 44 7GR C23 H17 SING N N 45 7GR O29 H18 SING N N 46 7GR C39 H19 SING N N 47 7GR C39 H20 SING N N 48 7GR C43 H21 SING N N 49 7GR C45 H22 SING N N 50 7GR C47 H23 SING N N 51 7GR C49 H24 SING N N 52 7GR C51 H25 SING N N 53 7GR N34 H26 SING N N 54 # 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 7GR InChI InChI 1.03 "InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(22)23)20-15(21)9-19-28(25,26)11-18-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)(H2,19,25,26)/t14-/m0/s1" 7GR InChIKey InChI 1.03 MOYNPRDFZGMZHZ-AWEZNQCLSA-N 7GR SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](NC(=O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 7GR SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)CN[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 7GR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)O)NC(=O)CNP(=O)(CNC(=O)OCc1ccccc1)O" 7GR SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)O)NC(=O)CNP(=O)(CNC(=O)OCc1ccccc1)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 7GR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]ethanoylamino]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 7GR "Create component" 2016-10-21 EBI 7GR "Initial release" 2017-08-16 RCSB #