data_R1V # _chem_comp.id R1V _chem_comp.name "N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-23 _chem_comp.pdbx_modified_date 2020-04-03 _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 283.363 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R1V _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 6VL1 _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 R1V C01 C1 C 0 1 N N N 30.139 55.619 43.480 6.861 1.140 -1.221 C01 R1V 1 R1V C02 C2 C 0 1 N N N 31.389 55.739 44.353 5.428 1.045 -0.766 C02 R1V 2 R1V C03 C3 C 0 1 N N N 32.214 56.760 44.214 5.116 0.300 0.266 C03 R1V 3 R1V C04 C4 C 0 1 N N N 31.949 57.862 43.188 3.671 0.097 0.640 C04 R1V 4 R1V C05 C5 C 0 1 N N N 32.593 57.569 41.831 3.361 -1.401 0.684 C05 R1V 5 R1V C06 C6 C 0 1 N N N 32.860 58.857 41.058 1.915 -1.604 1.058 C06 R1V 6 R1V C07 C7 C 0 1 N N N 31.935 59.356 40.255 1.013 -1.763 0.123 C07 R1V 7 R1V C08 C8 C 0 1 N N N 32.220 60.654 39.492 -0.447 -1.835 0.488 C08 R1V 8 R1V C10 C9 C 0 1 N N S 32.522 60.780 37.158 -2.629 -0.887 0.035 C10 R1V 9 R1V C11 C10 C 0 1 N N N 32.826 62.253 36.889 -3.304 -1.955 -0.787 C11 R1V 10 R1V C14 C11 C 0 1 N N N 32.019 60.050 35.913 -3.263 0.471 -0.273 C14 R1V 11 R1V C15 C12 C 0 1 N N N 31.323 58.757 36.319 -2.665 1.534 0.650 C15 R1V 12 R1V C16 C13 C 0 1 N N N 30.377 58.246 35.242 -3.290 2.871 0.347 C16 R1V 13 R1V C19 C14 C 0 1 N N N 34.207 59.564 41.212 1.508 -1.624 2.509 C19 R1V 14 R1V C20 C15 C 0 1 N N N 31.706 54.670 45.397 4.352 1.807 -1.497 C20 R1V 15 R1V N09 N1 N 0 1 N N N 31.530 60.655 38.212 -1.198 -0.845 -0.296 N09 R1V 16 R1V O12 O1 O 0 1 N N N 31.895 63.043 36.590 -2.659 -2.614 -1.568 O12 R1V 17 R1V O13 O2 O 0 1 N N N 34.012 62.671 36.966 -4.621 -2.174 -0.651 O13 R1V 18 R1V O17 O3 O 0 1 N N N 29.866 59.047 34.414 -4.128 2.964 -0.518 O17 R1V 19 R1V O18 O4 O 0 1 N N N 30.104 57.023 35.184 -2.916 3.959 1.039 O18 R1V 20 R1V H1 H1 H 0 1 N N N 29.589 54.705 43.750 7.351 1.967 -0.707 H1 R1V 21 R1V H2 H2 H 0 1 N N N 29.494 56.496 43.641 7.379 0.210 -0.989 H2 R1V 22 R1V H3 H3 H 0 1 N N N 30.434 55.570 42.422 6.889 1.313 -2.297 H3 R1V 23 R1V H4 H4 H 0 1 N N N 33.094 56.818 44.838 5.896 -0.168 0.849 H4 R1V 24 R1V H5 H5 H 0 1 N N N 32.356 58.808 43.574 3.484 0.536 1.620 H5 R1V 25 R1V H6 H6 H 0 1 N N N 30.862 57.960 43.049 3.033 0.578 -0.101 H6 R1V 26 R1V H7 H7 H 0 1 N N N 31.917 56.931 41.243 3.548 -1.839 -0.296 H7 R1V 27 R1V H8 H8 H 0 1 N N N 33.546 57.043 41.992 3.999 -1.882 1.425 H8 R1V 28 R1V H9 H9 H 0 1 N N N 30.987 58.853 40.138 1.315 -1.842 -0.911 H9 R1V 29 R1V H10 H10 H 0 1 N N N 33.303 60.742 39.319 -0.827 -2.834 0.272 H10 R1V 30 R1V H11 H11 H 0 1 N N N 31.873 61.509 40.091 -0.567 -1.623 1.551 H11 R1V 31 R1V H12 H12 H 0 1 N N N 33.454 60.294 37.484 -2.750 -1.113 1.095 H12 R1V 32 R1V H13 H13 H 0 1 N N N 32.871 59.816 35.258 -3.065 0.737 -1.311 H13 R1V 33 R1V H14 H14 H 0 1 N N N 31.308 60.694 35.374 -4.340 0.414 -0.111 H14 R1V 34 R1V H15 H15 H 0 1 N N N 30.747 58.939 37.238 -2.864 1.267 1.689 H15 R1V 35 R1V H16 H16 H 0 1 N N N 32.087 57.990 36.511 -1.589 1.591 0.489 H16 R1V 36 R1V H17 H17 H 0 1 N N N 34.838 59.002 41.916 1.168 -0.632 2.805 H17 R1V 37 R1V H18 H18 H 0 1 N N N 34.707 59.617 40.234 0.701 -2.342 2.650 H18 R1V 38 R1V H19 H19 H 0 1 N N N 34.045 60.582 41.596 2.362 -1.913 3.122 H19 R1V 39 R1V H20 H20 H 0 1 N N N 32.638 54.932 45.919 3.882 1.155 -2.233 H20 R1V 40 R1V H21 H21 H 0 1 N N N 30.882 54.612 46.124 3.602 2.150 -0.785 H21 R1V 41 R1V H22 H22 H 0 1 N N N 31.825 53.696 44.900 4.794 2.665 -2.001 H22 R1V 42 R1V H23 H23 H 0 1 N N N 30.895 61.426 38.171 -1.052 -0.981 -1.285 H23 R1V 43 R1V H25 H25 H 0 1 N N N 34.034 63.600 36.771 -5.009 -2.870 -1.199 H25 R1V 44 R1V H26 H26 H 0 1 N N N 29.503 56.866 34.466 -3.345 4.795 0.809 H26 R1V 45 # # 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 R1V O17 C16 DOUB N N 1 R1V O18 C16 SING N N 2 R1V C16 C15 SING N N 3 R1V C14 C15 SING N N 4 R1V C14 C10 SING N N 5 R1V O12 C11 DOUB N N 6 R1V C11 O13 SING N N 7 R1V C11 C10 SING N N 8 R1V C10 N09 SING N N 9 R1V N09 C08 SING N N 10 R1V C08 C07 SING N N 11 R1V C07 C06 DOUB N E 12 R1V C06 C19 SING N N 13 R1V C06 C05 SING N N 14 R1V C05 C04 SING N N 15 R1V C04 C03 SING N N 16 R1V C01 C02 SING N N 17 R1V C03 C02 DOUB N N 18 R1V C02 C20 SING N N 19 R1V C01 H1 SING N N 20 R1V C01 H2 SING N N 21 R1V C01 H3 SING N N 22 R1V C03 H4 SING N N 23 R1V C04 H5 SING N N 24 R1V C04 H6 SING N N 25 R1V C05 H7 SING N N 26 R1V C05 H8 SING N N 27 R1V C07 H9 SING N N 28 R1V C08 H10 SING N N 29 R1V C08 H11 SING N N 30 R1V C10 H12 SING N N 31 R1V C14 H13 SING N N 32 R1V C14 H14 SING N N 33 R1V C15 H15 SING N N 34 R1V C15 H16 SING N N 35 R1V C19 H17 SING N N 36 R1V C19 H18 SING N N 37 R1V C19 H19 SING N N 38 R1V C20 H20 SING N N 39 R1V C20 H21 SING N N 40 R1V C20 H22 SING N N 41 R1V N09 H23 SING N N 42 R1V O13 H25 SING N N 43 R1V O18 H26 SING N N 44 # # 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 R1V SMILES ACDLabs 12.01 "CC(C)=[C@H]CCC(C)=[C@H]CNC(C(O)=O)CCC(=O)O" R1V InChI InChI 1.03 "InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+/t13-/m0/s1" R1V InChIKey InChI 1.03 WRAUYKHQSOIVEN-SRXBQZRASA-N R1V SMILES_CANONICAL CACTVS 3.385 "CC(C)=CCC/C(C)=C/CN[C@@H](CCC(O)=O)C(O)=O" R1V SMILES CACTVS 3.385 "CC(C)=CCCC(C)=CCN[CH](CCC(O)=O)C(O)=O" R1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=CCC/C(=C/CN[C@@H](CCC(=O)O)C(=O)O)/C)C" R1V SMILES "OpenEye OEToolkits" 2.0.7 "CC(=CCCC(=CCNC(CCC(=O)O)C(=O)O)C)C" # # 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 R1V "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-L-glutamic acid" R1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[[(2~{E})-3,7-dimethylocta-2,6-dienyl]amino]pentanedioic 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 R1V "Create component" 2020-01-23 RCSB R1V "Initial release" 2020-04-08 RCSB ##